!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\START_SPECIES_LIST
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ELEMENTS
C
H
N
O
AR
HE
END
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
SPECIES
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: DILUENTS
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS:
AR
N2
HE
!\END_SPECIES_MODULE: DILUENTS
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \H2_O2
!\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel,
!\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran
!\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures"
!\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011.
!\MODWARNINGS:
!\MODSUBMECHS: \H2 \O2 \H2O \H2O2
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \H2
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
H2
H
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \O2
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
O2
O
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \H2O
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
H2O
OH
OHV
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \H2O2
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
H2O2
HO2
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \H2_O2
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \C1
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS: \CO \CH4 \CH3OH \CH2O
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CO
!\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel,
!\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran
!\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures"
!\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CO
CO2
!\OXIDSPEC:
HOCO
!----------------------------------------------------------------------------------------------------------------------------------
! C1--C2 Mechanism from:
! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran
! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels
! Int. J. Chem. Kinet. (2013) 45(10) 638-675.
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH4
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH4
CH3
CH2
CH2(S)
C
CH
CHV
!\OXIDSPEC:
CH3O2H
CH3O2
CH2O2H
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3OH
! U. Burke, W.K. Metcalfe, S.M. Burke, K.A. Heufer, P. Dagaut, H.J. Curran
! A Detailed Chemical Kinetic Modeling, Ignition Delay time and Jet-Stirred Reactor Study of Methanol Oxidation
! Combust. Flame (2016) 165 125-136.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH3OH
CH3O
CH2OH
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH2O
! C1--C2 Mechanism from:
! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran
! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels
! Int. J. Chem. Kinet. (2013) 45(10) 638-675.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH2O
HCO
HCOH
!\OXIDSPEC:
HO2CHO
HOCH2O2H
HOCH2O2
OCH2O2H
HOCH2O
O2CHO
HOCHO
OCHO
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \C1
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \C2
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS: \C2H6 \CH3CHO \CH2CO \C2H4 \C2H2 \C2H5OH \CH3OCH3 \CH3OCHO
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H6
! C1--C2 Mechanism from:
! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran
! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels
! Int. J. Chem. Kinet. (2013) 45(10) 638-675.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H6
C2H5
!\OXIDSPEC:
C2H5O2H
C2H5O2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H4
! M.M. Kopp, N.S. Donato, E.L. Petersen, W.K. Metcalfe, S.M. Burke, H.J. Curran
! Ignition and oxidation of ethylene-air mixtures at elevated pressures. Part 1: Experimental results
! J. Propul. Power (2014) 30(3) 790-798.
!
! M.M. Kopp, E.L. Petersen, W.K. Metcalfe, S.M. Burke, H.J. Curran
! Ignition and oxidation of ethylene-air mixtures at elevated pressures. Part 2: chemical kinetics
! J. Propul. Power (2014) 30(3) 799-811.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H4
C2H3
!\OXIDSPEC:
CHOCHO
C2H3OOH
C2H3OO
CHCHO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H2
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H2
C2H
H2CC
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H5OH
! G. Mittal, S.M. Burke, V.A. Davies, B. Parajuli, W.K. Metcalfe, H.J. Curran
! Autoignition of ethanol in a rapid compression machine
! Combust. Flame (2014) 161(5) 1164-1171.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H5OH
C2H5O
PC2H4OH
SC2H4OH
!\OXIDSPEC:
O2C2H4OH
C2H4O2H
C2H4O1-2
C2H3O1-2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3CHO
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH3CHO
CH3CO
CH2CHO
!\OXIDSPEC:
O2CH2CHO
HO2CH2CO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H3OH
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H3OH
C2H2OH
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH2CO
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH2CO
HCCO
HCCOH
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \ACID
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
!\OXIDSPEC:
CH3CO3H
CH3CO3
CH3CO2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3OCH3
! U. Burke, K.P. Somers, P. O'Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran
! An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures
! Combust. Flame (2015) 162(2) 315-330.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH3OCH3
CH3OCH2
!\OXIDSPEC:
CH3OCH2O2H
CH3OCH2O2
CH2OCH2O2H
O2CH2OCH2O2H
HO2CH2OCHO
OCH2OCHO
HOCH2OCO
CH3OCH2O
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3OCHO
! U. Burke, K.P. Somers, P. O'Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran
! An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures
! Combust. Flame (2015) 162(2) 315-330.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH3OCHO
CH3OCO
CH2OCHO
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \C2
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \C3
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS: \CH3COCH3 \C2H3CHO \C2H5CHO \C3H8 \C3H6 \C3H4-A \C3H4-P
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C3H8
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C3H8
IC3H7
NC3H7
!\OXIDSPEC:
NC3H7O2H
NC3H7O2
IC3H7O2H
IC3H7O2
NC3H7O
IC3H7O
C3H6OOH1-2
C3H6OOH1-3
C3H6OOH2-1
C3H6OOH1-2O2
C3H6OOH1-3O2
C3H6OOH2-1O2
C3KET12
C3KET13
C3H51-2,3OOH
C3H52-1,3OOH
C3H5O1-2OOH-3
C3H5O1-3OOH-2
C3H6O1-2
C3H6O1-3
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C3H6
! S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran
! An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors
! Combust. Flame (2014) 161(11) 2765-2784.
!
! S.M. Burke, U. Burke, O. Mathieu, I. Osorio, C. Keesee, A. Morones, E. Petersen, W. Wang, T. DeVerter, M. Oehlschlaeger, B. Rhodes,
! R. Hanson, D. Davidson, B. Weber, C-J. Sung, J. Santner, Y. Ju, F. Haas, F. Dryer, E. Volkov, E. Nilsson, A. Konnov, M. Alrefae,
! F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc
! An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements
! Combust. Flame (2015) 162(2) 296-314.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C3H6
C3H5-A
C3H5-S
C3H5-T
CC3H6
!\OXIDSPEC:
C3H5O
CH2CHOCH2
CH3CHCHO
AC4H7OOH
C3H6OH1-2
CH3CHCO
CH2CHCO CH3CCO
AC3H5OOH
C3H6OH2-1
HOC3H6O2
!TQJC3H6OH TQC3H6OI QC3H5OHP CCY(COC)OH IQJC3H6OH IQC3H6OT CY(COC)COH CHOCOHCH3 CY(CCOC)OH
!TQC3H5OHI TQC3H5OHIO2 TQC3H5OHIQ-I TQC3H5OHIQ-P C2H3COHOOH COHOOHCY(COC) OHCY(COCC)OOH
!TQC3H5OHTO2 OHCOCOOHCH3 IQC3H5OHPJ IQC3H5OHPJO2 IQC3H5OTQ-I HO2CH2CHO IQC3H5OHQ-SJ
SC3H5OH
IC3H5OH
C3H5OH
CH2CCH2OH
!CHOCOHCH2OOH
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C3H4-A\C3H4-P
! S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran
! An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors
! Combust. Flame (2014) 161(11) 2765-2784.
!
! S.M. Burke, U. Burke, O. Mathieu, I. Osorio, C. Keesee, A. Morones, E. Petersen, W. Wang, T. DeVerter, M. Oehlschlaeger, B. Rhodes,
! R. Hanson, D. Davidson, B. Weber, C-J. Sung, J. Santner, Y. Ju, F. Haas, F. Dryer, E. Volkov, E. Nilsson, A. Konnov, M. Alrefae,
! F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc
! An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements
! Combust. Flame (2015) 162(2) 296-314.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C3H4-P
C3H4-A
C3H3
CC3H4
C3H2
H2CCC(S)
C3H2(S)
C3H2C
!\OXIDSPEC:
PC3H4OH-2
SC3H4OH
C3H3O
C3H4O
C3H3O2H
C2HCHO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H5CHO
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H5CHO
C2H5CO
CH2CH2CHO
C2H3CHO
C2H3CO
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3COCH3
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
CH3COCH3
CH3COCH2
!\OXIDSPEC:
CH3COCH2O2
CH3COCH2O
C3KET21
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \C3
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \C4
!\MODCOMMENTS: TC3H6OH/IC3H5Q/CH3COCHO ARE (?) C3 SPECIES BUT ARE UNIQUE TO I-C4H8 SO IS INCLUDED IN C4 MODULE
!\MODWARNINGS:
!\MODSUBMECHS: \C4H10 \IC4H10 \IC4H8 \C4H8-1 \C4H8-2 \C4H6 \C4H612 \C4H6-2 \C4H4 \C4H2 \NC3H7CHO \C2H5COCH3
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H10
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C4H10
PC4H9
SC4H9
!\OXIDSPEC:
PC4H9O
SC4H9O
PC4H9O2
SC4H9O2
PC4H9O2H
SC4H9O2H
C4H8OOH1-2
C4H8OOH1-3
C4H8OOH1-4
C4H8OOH2-1
C4H8OOH2-3
C4H8OOH2-4
C4H8O1-2
C4H8O1-3
C4H8O1-4
C4H8O2-3
C4H8OOH1-2O2
C4H8OOH1-3O2
C4H8OOH1-4O2
C4H8OOH2-1O2
C4H8OOH2-3O2
C4H8OOH2-4O2
C4H71-2,4OOH
C4H72-1,3OOH
C4H72-1,4OOH
C4H71-2,3OOH
C4H7O1-3OOH-4
C4H7O1-3OOH-2
C4H7O1-2OOH-4
C4H7O1-4OOH-2
C4H7O1-2OOH-3
C4H7O2-3OOH-1
C4H72-1OOH
NC4KET12
NC4KET13
NC4KET14
NC4KET21
NC4KET23
NC4KET24
C4H71-3OOH
C4H71-3,4OOH
C4H72-3,4OOH
HO2CH2CHO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \IC4H10
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
IC4H10
IC4H9
TC4H9
!\OXIDSPEC:
TC4H9O
IC4H9O
IC4H8O
IC3H7CHO
IC3H7CO
IC3H6CHO
TC3H6CHO
IC3H5CHO
TC3H6O2CHO
IC3H5O2HCHO
TC3H6O2HCO
TC3H6OCHO
IC3H6CO
IC3H5CO
IC3H4CHO-A
SC4H7OH-I
IC4H9O2
TC4H9O2
IC4H8O2H-I
IC4H8O2H-T
TC4H8O2H-I
CC4H8O
IC4H8OOH-IO2
IC4H8OOH-TO2
TC4H8OOH-IO2
IC4KETII
IC4KETIT
TIC4H7Q2-I
IIC4H7Q2-I
IIC4H7Q2-T
IC4H7OOH
IC4H9O2H
TC4H9O2H
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \IC4H8
! C-W. Zhou, Y. Li, E. O'Connor, K.P. Somers, S. Thion, C. Keesee, O. Mathieu, E.L. Petersen, T. A. DeVerter, M.A. Oehlschlaeger,
! G. Kukkadapu, C-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju,
! T. Held, F.M. Haas, F.L. Dryer, H.J. Curran, Comprehensive experimental and modeling study of isobutene oxidation
! Combust. Flame (2016) accepted.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
IC4H8
IC4H7
IC4H7-I1
!\OXIDSPEC:
IC4H7O2
IC4H6OOH-I
CCYCCOOC-T1
C2CYCOOC-I1
IC4H7O
CVCYCCOC
CCYC2OCO
CCYCCOOC-I2
CHOIC3H6O
IC3H5OOCH2
CCYCCO-T1
IC4H8OH-IT
IC4H8OH-TI
IC4H7OH
IC4H8OH
IC4H6OH
TQJC4H8OH
TQC4H8OI
QC4H7OHP
TQC4H7OHI
CCY(CCO)COH
C2CY(COC)OH
IQJC4H8OH
IC3H6OHCHO
IQC4H8OT
IQC4H7OHT
CCY(CCOC)OH
CH2COHCH2OOH
TC3H6OH
TQC4H7OHIO2
TQC4H7OHTO2
TQC4H7OHIQ-I
TQC4H7OHIQ-P
IC3H5COHQ
CH2CQCOHQ
IC3H5Q
COHQCYC(COC)
QCYC(CCOC)OH
HOCOCQ(CH3)2
IQC4H7OHTO2
IQC4H8OTQ-I
IQC4H7OHTQ-P
CHOC(CH3)OHCH2Q
CO(CH2OOH)2
CH3COCHO
IC3H5OCH2
IC4H7OOCH3
IC4H7OOIC4H7
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H8-1\C4H8-2
! Y. Li, C-W. Zhou, K.P. Somers, K. Zhang, H.J. Curran
! The Oxidation of 2-Butene: A High Pressure Ignition Delay, Kinetic Modeling Study and Reactivity Comparison with Isobutene and 1-Butene
! Proc. Combust. Inst. (2017) submitted.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C4H8-1
C4H8-2
C4H71-1
C4H71-2
C4H71-3
C4H71-4
C4H72-2
!\OXIDSPEC:
C4H71-O
PC4H8OH-2
SC4H8OH-1
SC4H8OH-3
C4H71-3OH
C4H71-4OH
C4H71-1OH
C4H71-2OH
C4H72-1OH
C4H72-2OH
SQC4H8OP
PQC4H8OS
PQC4H7OHS-3
NC4KET12OH
SQC4H7OHS-4
SQC4H8OS
NC4KET23OH
SC4H8OH-3O2
CCY(COCC)OH
C4H7O2-1
C4H6-1
AC3H5OCH2
IC4H6Q2-II
SC3H5OCH2-1
C8H141-5,3-4
C8H141-5,3
C8H142-6
C8H131-5,3-4,TA
C8H131-5,3,TA
C8H131-5,3,SA
C8H131-5,3,PA
C8H132-6,SA
C8H132-6,PA
C6H101-3,3
C8H131-5,3-4,TAO
C8H131-5,3,TAO
C8H131-5,3,SAO
C8H131-5,3,PAO
C8H132-6,SAO
C8H132-6,PAO
C7H111-5,3,6P
C7H111-5,1P
!NEW 24092915 ADDED
C4H64,2-1OH
C4H63,1-1OH
C4H63,1-3OH
C4H63,1-2OH
C4H5OH-13
SQC4H7OHP-4
CY(CCCO)COH
NC4KET21OH
C2H5CHOHCO
CH3COCOHCH3
C2H4COCH2OH
CH3COHCO
CH2COHCHO
SQC4H7OHP-4O2
PQC4H7OHS-3O2
SQC4H7OHS-4O2
C4H7O2-1,3OOH
NC4KET13OH-2
NC4KET24OH-1
NC4KET24OH-3
C4H6OHOOH1-4-3
C4H6OHOOH2-2-1
C4H6OHOOH1-3-4
C4H6OHOOH1-2-3
HOCH2CHO
C4H71-4OOH
C4H71-4O2
C4H61-3OOH4
C4H6O1-3OOH4
C4H6O2-1OOH4
HOCH2COCH2
HOCH2CO
HOCHCHO
PC3H4OH-3
PC3H4OH-1
CH3COCHOH
SC2H2OH
PC4H8OH-1
PC4H8OH-3
C4H7O1-4
PC4H8OH-4
SC4H8OH-2
CH2COHCO
C4H72-2O2
C4H71-1O2
C4H71-2O2
C3H6OH1-1
PC4H8OH-2O2
SC4H8OH-1O2
C4H71-3OOCH3
C4H72-1OOCH3
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H6\C4H612\C4H6-2\C4H4\C4H2
! C.-W. Zhou under development
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C4H6
C4H612
C4H6-2
C4H5-I
C4H5-N
C4H5-2
C4H4
C4H3-I
C4H3-N
C4H2
!\OXIDSPEC:
C4H6O25
C2H3CHOCH2
C4H5O
C4H4O
C4H6O23
CH2CHCHCHO
H2C4O
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \NC3H7CHO
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
NC3H7CHO
NC3H7CO
C3H6CHO-1
C3H6CHO-2
C3H6CHO-3
SC3H5CHO
SC3H5CO
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H5COCH3
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H5COCH3
C2H5COCH2
CH2CH2COCH3
CH3CHCOCH3
C4KET2-D3
C4KET2-D3-R4
C4KET2-D3-R3
C4KET2-D3-R1
CH2CHCH2CO
CH2CHCHCO
!\OXIDSPEC:
CH2COCHO
CH3COCO
HCOCH2CO
HCOCO
!HCOHCO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H5CHCO
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C2H5CHCO DMK
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \C4
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \C5
! J. Bugler, B. Marks, O. Mathieu, R. Archuleta, A. Camou, C. Gregoire, K.A. Heufer, E.L. Petersen, H.J. Curran
! An Ignition Delay Time and Chemical Kinetic Modelling Study of the Pentane Isomers
! Combust. Flame (2016) 163(1) 136-156.
!
! J. Bugler, K.P. Somers, E.J. Silke, H.J. Curran
! Revisiting the kinetics and thermodynamics of the low-temperature oxidation pathways of alkanes: A case study of the three pentane isomers
! J. Phys. Chem. A (2015) 119(28) 7510-7527.
!
!\MODCOMMENTS:
!\MODWARNINGS: KPS, 22/07/2015 JBS PENTANE SPECIES LIST HAS TO BE ADDED AND COMBINED WITH CWS AC5H10 AS THERE ARE 1/2/3 SPECIES WHICH ARE IN BOTH MECHANISMS
!\MODWARNINGS: SEARCH FOR "\\WARNING: DUPLICATED KINETICS" FOR MORE INFO.
!\MODWARNINGS: Following species in C5 submech but are not C5 species: OCH2CHO CH2OCH2CHO C2H4OCHO C4H7O1-4 C4H7O2-1
!\MODSUBMECHS: \NC5H12 \IC5H12 \NEOC5H12 \AC5H10 \BC5H10 \CC5H10 \B13DE2M \TC4H8CHO \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1\NC3H7COCH3\C2H5COC2H5 \C5KET2
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C5H10-1\C5H10-2
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C5H10-1
C5H10-2
C5H81-3
C5H91-3
C5H91-4
C5H91-5
C5H92-4
C5H92-5
!\OXIDSPEC:
C5H9O1-3
C5H9O2-4
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CC5H10\BC5H10
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
BC5H10
CC5H10
CC5H9-A
CC5H9-B
!\OXIDSPEC:
AC5H9O-C
CC5H9O-B
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \AC5H10
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
AC5H10
AC5H9-A2
AC5H9-C
AC5H9-D
!\OXIDSPEC:
B2E2M1OJ
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \B13DE2M
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
B13DE2M
B13DE2MJ
B12DE3M
!\OXIDSPEC:
B2E3M1OJ
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \TC4H8CHO
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
TC4H8CHO
!\OXIDSPEC:
O2C4H8CHO
O2HC4H8CO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \MIPK
MIPK MIPK-R4 MIPK-R3 MIPK-R1
MIPK-D3 MIPK-D3-A MIPK-D3-V MIPK-D3-P
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \C5
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \C6
! K. Zhang, C. Banyon, C. Togbe P. Dagaut, J. Bugler, H.J. Curran
! An experimental and kinetic modelling study of n-hexane oxidation
! Combust. Flame (2015) 162(11) 4194-4207
!
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS: \NC6H14 \C6H12-1\C6H12-2\C6H12-3 \NC5H11CHO \C6H10D13\C6H10D24 \C6H10-15
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C6H10D13\C6H10D24
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C6H10D24
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C6H101-5
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C6H101-5
C6H9-A
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \C6
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \C8
!\MODCOMMENTS: IC4H7CHO IS UNIQUE DECOMPOSITION PRODUCT OF H15DE2M, SO IS NOT INCLUDED IN C4 MECHANISM YET.
!\MODWARNINGS:
!\MODSUBMECHS: \H15DE25DM
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \H15DE25DM
! C-W. Zhou, Y. Li, E. O'Connor, K.P. Somers, S. Thion, C. Keesee, O. Mathieu, E.L. Petersen, T. A. DeVerter, M.A. Oehlschlaeger,
! G. Kukkadapu, C-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju,
! T. Held, F.M. Haas, F.L. Dryer, H.J. Curran, Comprehensive experimental and modeling study of isobutene oxidation
! Combust. Flame (2016) accepted.
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
H15DE25DM
H15DE25DM-S
H15DE25DM-A
!\OXIDSPEC:
H15DE25DM-AO
H15DE25DM-SO
H15DE2M-T
IC4H7CHO
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \C8
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\SPECIES_MODULE: \AROMATIC
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS: \CORE_TO_AROMATIC_LINKERS \C6H6 \C6H5OH \C5H6
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CORE_TO_AROMATIC_LINKERS
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
L-C6H4
C-C6H4
C6H3
C6H2
!\OXIDSPEC:
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C6H6
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C6H6
FULVENE
C6H5
!\OXIDSPEC:
C6H5OO
C6H5OOH
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C6H5OH
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C6H5OH
C6H5O
C6H4OH
!\OXIDSPEC:
OC6H4OH
O-C6H4O2
P-C6H4O2
O-OC6H5OJ
P-OC6H5OJ
P-C6H3O2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C5H6
!----------------------------------------------------------------------------------------------------------------------------------
!\PYROSPEC:
C5H6
C5H5
C5H6-L
CbCCVCCJ
C5H7
CVCCJCVC
CVCCVCCJ
!\OXIDSPEC:
CVCCJCVCOH
HOCVCCVO
CVCCVCCOH
OC5H7O
OC4H6O
OC4H5O
O2CCHOOJ
HOCVCCJVO
C5H5OH
C5H5O
C5H4OH
C5H4O
C5H3O
CJVCCVCCVO
CVCCVCCJVO
CJVCCVO
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_SPECIES_MODULE: \AROMATIC
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
END
!\END_SPECIES_LIST
!\END_SPECIES_LIST
!\START_KINETICS_INPUT
REACTIONS
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \H2_O2
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS:
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \H2
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
H2+M<=>H+H+M +4.5770000E+019 -1.4000000E+000 +1.0440000E+005 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
H2 / 2.500 / H2O / 12.000 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
!\SITE: \UNDEF
H2+O<=>H+OH 8.04E+13 0 7370 !\AUTHOR: AK !\UPDATE:\Wang et al. 2017 JPCA
H2+OH<=>H+H2O +4.3800000E+013 +0.0000000E+000 +6.9900000E+003 !\AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \H2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \O2
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
O+O+M<=>O2+M +6.1650000E+015 -5.0000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
H2 / 2.500 / H2O / 12.000 / AR / 0.830 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
O2+H<=>O+OH +1.0400000E+014 +0.0000000E+000 +1.5286000E+004 !\AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309?16 !\COMMENT: 2 PARAMETER FIT
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \O2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \H2O
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
H+OH+M<=>H2O+M +3.5000000E+022 -2.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: LI IJCK 36: 566?75, 2004 !\COMMENT:OPTIMISED TO FIT H2 AND CH4 FLAMES DATA
H2 / 0.730 / H2O / 3.650 / CH4 / 2.000 / C2H6 / 3.000 / AR / 0.380 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
O+H2O<=>OH+OH +6.7000000E+007 +1.7040000E+000 +1.4986800E+004 !\AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
O+H+M<=>OH+M +4.7140000E+018 -1.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
H2 / 2.500 / H2O / 12.000 / AR / 0.750 / CO / 1.500 / CO2 / 2.000 / HE / 0.750 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
!===========================================================================================================
!\SUBSPECIES: \OHV
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
H+O+M<=>OHV+M +1.5000000E+013 +0.0000000E+000 +5.9750000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
H2 / 1.000 / H2O / 6.500 / O2 / 0.400 / N2 / 0.400 / AR / 0.350 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \DEACTIVATION \A \N \EA
!___________________________________________________________________________________________________________
OHV+H2O<=>OH+H2O +5.9300000E+012 +5.0000000E-001 -8.6000000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+H2<=>OH+H2 +2.9500000E+012 +5.0000000E-001 -4.4400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+N2<=>OH+N2 +1.0800000E+011 +5.0000000E-001 -1.2420000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+OH<=>OH+OH +6.0100000E+012 +5.0000000E-001 -7.6400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+H<=>OH+H +1.3100000E+012 +5.0000000E-001 -1.6700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+AR<=>OH+AR +1.6900000E+012 +0.0000000E+000 +4.1350000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV<=>OH +1.4500000E+006 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+O2<=>OH+O2 +2.1000000E+012 +5.0000000E-001 -4.7800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+CO2<=>OH+CO2 +2.7500000E+012 +5.0000000E-001 -9.6800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+CO<=>OH+CO +3.2300000E+012 +5.0000000E-001 -7.8700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
OHV+CH4<=>OH+CH4 +3.3600000E+012 +5.0000000E-001 -6.3500000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \OHV
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \H2O
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \H2O2
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
!H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2
!LOW/ 1.865E+025 -2.300 48749.0/
!TROE/ 5.100E-001 1.000E-030 1.000E+030/
H2O2(+M)<=>OH+OH(+M) +2.0000000E+012 +9.0000000E-001 +4.8749000E+004 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF,
LOW / +2.4900000E+024 -2.3000000E+000 +4.8749000E+004 / !LOW-PRESSURE-LIMIT
TROE / +4.3000000E-001 +1.0000000E-030 +1.0000000E+030 / !TROE PARAMETERS
H2O / 7.650 / CO2 / 1.600 / N2 / 1.500 / O2 / 1.200 / HE / 0.650 / H2O2 / 7.700 / H2 / 3.700 / CO / 2.800 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
H2O2+H<=>H2O+OH +2.4100000E+013 +0.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
H2O2+H<=>H2+HO2 +2.1500000E+010 +1.0000000E+000 +6.0000000E+003 !\AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 !\COMMENT:
H2O2+O<=>OH+HO2 +9.5500000E+006 +2.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
H2O2+OH<=>H2O+HO2 +1.7400000E+012 +0.0000000E+000 +3.1800000E+002 !\AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 !\COMMENT:
DUP
H2O2+OH<=>H2O+HO2 +7.5900000E+013 +0.0000000E+000 +7.2690000E+003 !\AUTHOR: !\REF: !\COMMENT:
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
HO2+H<=>OH+OH +7.0790000E+013 +0.0000000E+000 +2.9500000E+002 !\AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS !\COMMENT: WARNING
HO2+H<=>H2+O2 +1.1402000E+010 +1.0827000E+000 +5.5378000E+002 !\AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 !\COMMENT:
HO2+O<=>OH+O2 +3.2500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
OH+HO2<=>H2O+O2 +7.0000000E+012 +0.0000000E+000 -1.0929600E+003 !\AUTHOR: ?? !\REF: hong pci 2013 1015C !\COMMENT: WARNING
DUP
OH+HO2<=>H2O+O2 +4.5000000E+014 +0.0000000E+000 +1.0929600E+004 !\AUTHOR: !\REF: !\COMMENT:
DUP
HO2+HO2<=>H2O2+O2 +1.0000000E+014 +0.0000000E+000 +1.1040883E+004 !\AUTHOR: AK !\REF: hong pci 2013, kapel 2002 !\COMMENT: WARNING
DUP
HO2+HO2<=>H2O2+O2 +1.9000000E+011 +0.0000000E+000 -1.4089248E+003 !\AUTHOR: !\REF: !\COMMENT:
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
H+O2(+M)<=>HO2(+M) +4.6500000E+012 +4.4000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF:FFCM-1
LOW / 6.37E+20 -1.72 525 / !LOW-PRESSURE-LIMIT
TROE / 0.5 30 90000 90000 / !TROE PARAMETERS
H2 / 1.300 / CO / 1.900 / CO2 / 3.800 / HE / 0.640 / H2O / 10.000 / AR / 0.500 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
!H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 !\COMMENT: WARNING: HAS BEEN REMOVED FROM LATEST VERSION OF KZ MECHANISM
!LOW/ 6.810E+018 -1.200 0.0/
!TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/
!
!H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! !\COMMENT: WARNING: LPL OF ABOVE RATE CONSTANT OR THIS ONE HAS BEEN MULTIPLIED BY 1.5
!LOW/ 9.192E+018 -1.200 0.0/
!TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \H2O2
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_KINETICS_MODULE: \H2_O2
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \C1
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS: CO, CH2O, CH4,
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CO
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
CO+O(+M)<=>CO2(+M) +1.3620000E+010 +0.0000000E+000 +2.3840000E+003 !\AUTHOR: ?? !\REF: MEULLER 99 * 0.76
LOW / +1.1730000E+024 -2.7900000E+000 +4.1910000E+003 / !LOW-PRESSURE-LIMIT
H2 / 2.000 / H2O / 12.000 / CO / 1.750 / CO2 / 3.600 / AR / 0.700 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
CO+OH<=>CO2+H +7.0150000E+004 +2.0530000E+000 -3.5570000E+002 !\AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. !\COMMENT:
DUP
CO+OH<=>CO2+H +5.7570000E+012 -6.6400000E-001 +3.3180000E+002 !\AUTHOR: !\REF: !\COMMENT:
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
!___________________________________________________________________________________________________________
CO+HO2<=>CO2+OH +1.5700000E+005 +2.1800000E+000 +1.7940000E+004 !\AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
CO+O2<=>CO2+O +1.1190000E+012 +0.0000000E+000 +4.7700000E+004 !\AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \CO2
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADIDTION\H \A \N \EA
!___________________________________________________________________________________________________________
H+CO2<=>OCHO +7.5000000E+013 +0.0000000E+000 +2.9000000E+004 !\AUTHOR: ?? !\REF: CURRAN ESTIMATE !\COMMENT: WARNING
!===========================================================================================================
!\ENDSUBSPECIES: \CO2
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \HOCO
!===========================================================================================================
HOCO<=>CO+OH +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER.
PLOG / +1.0000000E-003 +1.5500000E-008 +2.9300000E+000 +8.7680000E+003 /
PLOG / +3.0000000E-003 +1.7700000E+003 +3.4000000E-001 +1.8076000E+004 /
PLOG / +2.9600000E-002 +2.0200000E+013 -1.8700000E+000 +2.2755000E+004 /
PLOG / +9.8700000E-002 +1.6800000E+018 -3.0500000E+000 +2.4323000E+004 /
PLOG / +2.9610000E-001 +2.5000000E+024 -4.6300000E+000 +2.7067000E+004 /
PLOG / +9.8690000E-001 +4.5400000E+026 -5.1200000E+000 +2.7572000E+004 /
PLOG / +2.9607000E+000 +7.1200000E+028 -5.6000000E+000 +2.8535000E+004 /
PLOG / +9.8690000E+000 +5.4800000E+029 -5.7000000E+000 +2.8899000E+004 /
PLOG / +2.9607000E+001 +9.8900000E+031 -6.1900000E+000 +3.0518000E+004 /
PLOG / +9.8690000E+001 +5.7400000E+033 -6.5300000E+000 +3.2068000E+004 /
PLOG / +2.9607000E+002 +2.6100000E+033 -6.2900000E+000 +3.2231000E+004 /
PLOG / +9.8690000E+002 +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 /
HOCO<=>CO2+H +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER.
PLOG / +1.0000000E-003 +4.7580000E+018 -3.8170000E+000 +1.7676000E+004 /
PLOG / +3.0000000E-003 +2.2250000E+020 -4.1490000E+000 +1.9037000E+004 /
PLOG / +9.9000000E-003 +7.5640000E+021 -4.4340000E+000 +2.0325000E+004 /
PLOG / +2.9600000E-002 +9.1070000E+024 -5.1890000E+000 +2.2419000E+004 /
PLOG / +9.8700000E-002 +3.1440000E+029 -6.3760000E+000 +2.5233000E+004 /
PLOG / +2.9610000E-001 +1.1500000E+032 -7.0370000E+000 +2.6662000E+004 /
PLOG / +9.8690000E-001 +1.0690000E+036 -8.1070000E+000 +2.9064000E+004 /
PLOG / +2.9607000E+000 +2.4380000E+036 -8.1530000E+000 +2.9336000E+004 /
PLOG / +9.8690000E+000 +6.6630000E+035 -7.9190000E+000 +2.9217000E+004 /
PLOG / +2.9607000E+001 +1.7230000E+038 -8.5060000E+000 +3.1273000E+004 /
PLOG / +9.8690000E+001 +3.0070000E+041 -9.2900000E+000 +3.3966000E+004 /
PLOG / +2.9607000E+002 +6.7670000E+036 -7.8320000E+000 +3.1613000E+004 /
PLOG / +9.8690000E+002 +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 /
!===========================================================================================================
!\ENDUBSPECIES: \HOCO
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH4
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3+H(+M)<=>CH4(+M) +1.2700000E+016 -6.3000000E-001 +3.8300000E+002 !\AUTHOR: ?? !\REF: GRI MECHANISM !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM?
LOW / +2.4770000E+033 -4.7600000E+000 +2.4400000E+003 / !LOW-PRESSURE-LIMIT
TROE / +7.8300000E-001 +7.4000000E+001 +2.9410000E+003 +6.9640000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH4+H<=>CH3+H2 +6.1400000E+005 +2.5000000E+000 +9.5870000E+003 !\AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) !\COMMENT:
CH4+O<=>CH3+OH +1.0200000E+009 +1.5000000E+000 +8.6000000E+003 !\AUTHOR: !\REF: !REF:GRI 3.0 !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM?
CH4+OH<=>CH3+H2O +5.8300000E+004 +2.6000000E+000 +2.1900000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT ARE REFERENCES TO RATE CONSTANTS IN NIST?
CH4+HO2<=>CH3+H2O2 +1.1300000E+001 +3.7400000E+000 +2.1010000E+004 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: 1.695E+001 in AramcoMech1.3 (with Ax1.5)
CH4+CH3O2<=>CH3+CH3O2H +9.6000000E-001 +3.7700000E+000 +1.7810000E+004 !\AUTHOR: !\REF: NEW FIT FROM HJC !\COMMENT: WARNING: WHAT IS SOURCE OF THIS RATE CONSTANT??
CH3+HO2<=>CH4+O2 +1.1600000E+005 +2.2300000E+000 -3.0220000E+003 !\AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA
!___________________________________________________________________________________________________________
CH4+CH2<=>CH3+CH3 +2.4600000E+006 +2.0000000E+000 +8.2700000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
!===========================================================================================================
!\SUBSPECIES: \CH2(S)
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \DEACTIVATION \A \N \EA
!___________________________________________________________________________________________________________
CH2(S)+N2<=>CH2+N2 +1.5000000E+013 +0.0000000E+000 +6.0000000E+002 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+AR<=>CH2+AR +9.0000000E+012 +0.0000000E+000 +6.0000000E+002 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+H2O<=>CH2+H2O +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+CO<=>CH2+CO +9.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+CO2<=>CH2+CO2 +7.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
!___________________________________________________________________________________________________________
CH2(S)+O2=>H+OH+CO +2.8000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+O2<=>CO+H2O +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+O<=>CO+H2 +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+O<=>HCO+H +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+H2<=>CH3+H +7.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+H<=>CH+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+OH<=>CH2O+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
CH2(S)+CO2<=>CH2O+CO +1.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING
!===========================================================================================================
!\ENDSUBSPECIES: \CH2(S)
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CH2
!===========================================================================================================
CH2+H(+M)<=>CH3(+M) +2.5000000E+016 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
LOW / +3.2000000E+027 -3.1400000E+000 +1.2300000E+003 / !LOW-PRESSURE-LIMIT
TROE / +6.8000000E-001 +7.8000000E+001 +1.9950000E+003 +5.5900000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
!___________________________________________________________________________________________________________
CH2+O2<=>HCO+OH +1.0600000E+013 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT:
CH2+O2=>CO2+H+H +2.6400000E+012 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT:
CH2+O=>CO+H+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT:
CH2+H<=>CH+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT:
CH2+OH<=>CH+H2O +1.1300000E+007 +2.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \CH2
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CHV
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \DEACTIVATION \A \N \EA
!___________________________________________________________________________________________________________
CHV+AR<=>CH+AR +4.0000000E+011 +5.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+M<=>CH+M
CHV+H2O<=>CH+H2O +5.3000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
CHV+CO<=>CH+CO +2.4400000E+012 +5.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
CHV+CO2<=>CH+CO2 +2.4100000E-001 +4.3000000E+000 -1.6940000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
CHV+O2<=>CH+O2 +2.4800000E+006 +2.1400000E+000 -1.7200000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
CHV+H2<=>CH+H2 +1.4700000E+014 +0.0000000E+000 +1.3610000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
CHV+CH4<=>CH+CH4 +1.7300000E+013 +0.0000000E+000 +1.6700000E+002 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
CHV<=>CH +1.8600000E+006 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
CHV+N2<=>CH+N2 +3.0300000E+002 +3.4000000E+000 -3.8100000E+002 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT:
C+H+M<=>CHV+M +6.0000000E+014 +0.0000000E+000 +6.9400000E+003 !\AUTHOR: ?? !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
!___________________________________________________________________________________________________________
CH+O2<=>CO+OHV +4.0400000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
CH+O2<=>HCO+O +3.3000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT:
CH+O<=>CO+H +5.7000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) !\COMMENT:
CH+H<=>C+H2 +1.1000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT:
CH+OH<=>HCO+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT:
CH+H2O<=>H+CH2O +1.7740000E+016 -1.2200000E+000 +2.3800000E+001 !\AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) !\COMMENT:
CH+CO2<=>HCO+CO +1.7000000E+012 +0.0000000E+000 +6.8500000E+002 !\AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !\COMMENT: X0.5
!===========================================================================================================
!\ENDSUBSPECIES: \CHV
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \C
!===========================================================================================================
C+OH<=>CO+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT:
C+O2<=>CO+O +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CH3
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
CH3+O2(+M)<=>CH3O2(+M) +7.8120000E+009 +9.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. !\COMMENT:
LOW / +6.8500000E+024 -3.0000000E+000 +0.0000000E+000 / !LOW-PRESSURE-LIMIT
TROE / +6.0000000E-001 +1.0000000E+003 +7.0000000E+001 +1.7000000E+003 / !TROE PARAMETERS
CH3+O2<=>CH3O+O +7.5460000E+012 +0.0000000E+000 +2.8320000E+004 !\AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT:
CH3+O2<=>CH2O+OH +2.6410000E+000 +3.2830000E+000 +8.1050000E+003 !\AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN !\COMMENT: WARNING: HAS THIS BEEN PUBLISHED?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
CH3+O<=>CH2O+H +5.5400000E+013 +5.0000000E-002 -1.3600000E+002 !\AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
CH3+OH<=>CH2(S)+H2O +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: ONLY INCLUDING TRANS HCOH FOR SIMPLICITY,
PLOG / +1.0000000E-002 +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 /
PLOG / +1.0000000E-001 +1.2070000E+015 -7.7800000E-001 -1.7560000E+002 /
PLOG / +1.0000000E+000 +5.2820000E+017 -1.5180000E+000 +1.7720000E+003 /
PLOG / +1.0000000E+001 +4.7880000E+023 -3.1550000E+000 +7.0030000E+003 /
PLOG / +1.0000000E+002 +8.4330000E+019 -1.9620000E+000 +8.2440000E+003 /
CH3+OH<=>CH2O+H2 +3.5020000E+005 +1.4410000E+000 -3.2440000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT:
PLOG / +1.0000000E-002 +3.5020000E+005 +1.4410000E+000 -3.2440000E+003 /
PLOG / +1.0000000E-001 +8.8540000E+005 +1.3270000E+000 -2.9750000E+003 /
PLOG / +1.0000000E+000 +1.6500000E+007 +9.7300000E-001 -2.0100000E+003 /
PLOG / +1.0000000E+001 +5.3740000E+009 +2.8700000E-001 +2.8000000E+002 /
PLOG / +1.0000000E+002 +9.4940000E+018 -2.1990000E+000 +9.7690000E+003 /
CH3+OH<=>CH2OH+H +1.6210000E+010 +9.6500000E-001 +3.2100000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: INCREASED BY FACTOR OF 2
PLOG / +1.0000000E-002 +1.6210000E+010 +9.6500000E-001 +3.2140000E+003 /
PLOG / +1.0000000E-001 +1.8070000E+010 +9.5000000E-001 +3.2470000E+003 /
PLOG / +1.0000000E+000 +4.6860000E+010 +8.3300000E-001 +3.5660000E+003 /
PLOG / +1.0000000E+001 +1.5250000E+013 +1.3400000E-001 +5.6410000E+003 /
PLOG / +1.0000000E+002 +3.5900000E+014 -1.8600000E-001 +8.6010000E+003 /
CH3+OH<=>H+CH3O +1.1860000E+009 +1.0160000E+000 +1.1940000E+004 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT:
PLOG / +1.0000000E-002 +1.1860000E+009 +1.0160000E+000 +1.1940000E+004 /
PLOG / +1.0000000E-001 +1.1880000E+009 +1.0160000E+000 +1.1940000E+004 /
PLOG / +1.0000000E+000 +1.2300000E+009 +1.0110000E+000 +1.1950000E+004 /
PLOG / +1.0000000E+001 +1.7980000E+009 +9.6500000E-001 +1.2060000E+004 /
PLOG / +1.0000000E+002 +5.2420000E+010 +5.5100000E-001 +1.3070000E+004 /
CH3+OH<=>HCOH+H2 +8.6740000E+008 +7.8700000E-001 -3.0460000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT:
PLOG / +1.0000000E-002 +8.6740000E+008 +7.8700000E-001 -3.0460000E+003 /
PLOG / +1.0000000E-001 +3.1150000E+009 +6.3000000E-001 -2.6690000E+003 /
PLOG / +1.0000000E+000 +1.5570000E+011 +1.5600000E-001 -1.3680000E+003 /
PLOG / +1.0000000E+001 +1.7040000E+021 -2.6410000E+000 +6.4120000E+003 /
PLOG / +1.0000000E+002 +7.2500000E+020 -2.4020000E+000 +9.6390000E+003 /
CH3+OH<=>CH2+H2O +4.2930000E+004 +2.5680000E+000 +3.9978000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+HO2 \A \N \EA
!___________________________________________________________________________________________________________
CH3+HO2<=>CH3O+OH +1.0000000E+012 +2.6900000E-001 -6.8750000E+002 !\AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \CH3
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CH3O2
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA
!___________________________________________________________________________________________________________
CH3O2+O<=>CH3O+O2 +3.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT:
CH3O2+H<=>CH3O+OH +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT:
CH3O2+OH<=>CH3OH+O2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT:
CH3O2+HO2<=>CH3O2H+O2 +2.4700000E+011 +0.0000000E+000 -1.5700000E+003 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) !\COMMENT:
CH3O2+H2O2<=>CH3O2H+HO2 +2.4100000E+012 +0.0000000E+000 +9.9360000E+003 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: ADDED 29/07/2015
CH3O2+CH3<=>CH3O+CH3O +5.0800000E+012 +0.0000000E+000 -1.4110000E+003 !\AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) !\COMMENT:
CH3O2+CH3O2=>CH2O+CH3OH+O2 +3.1100000E+014 -1.6100000E+000 -1.0510000E+003 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT:
CH3O2+CH3O2=>O2+CH3O+CH3O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
H2+CH3O2<=>H+CH3O2H +1.5000000E+014 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \KHP_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
CH3O2H<=>CH3O+OH +6.3100000E+014 +0.0000000E+000 +4.2300000E+004 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT:
CH2O2H<=>CH2O+OH +9.0000000E+014 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: KPS: THIS REACTION WAS MOVED FROM THE C4 MECHANISM!!
!===========================================================================================================
!\ENDSUBSPECIES: \CH3O2
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH4
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3OH
!\MECHCOMMENTS: HCOH IS FORMED FROM CH3+OH, IT IS NOT NECESSARY FOR FORMALDEHYDE OXIDATION, AND MINOR FOR CH4/CH3OH
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3OH(+M)<=>CH3+OH(+M) +2.0840000E+018 -6.1500000E-001 +9.2540600E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT
LOW / +1.5000000E+043 -6.9950000E+000 +9.7992200E+004 / !LOW-PRESSURE-LIMIT
TROE / -4.7480000E-001 +3.5580000E+004 +1.1160000E+003 +9.0230000E+003 / !TROE PARAMETERS
CH3OH(+M)<=>CH2(S)+H2O(+M) +3.1210000E+018 -1.0170000E+000 +9.1712000E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT
LOW / +1.4300000E+047 -8.2270000E+000 +9.9417100E+004 / !LOW-PRESSURE-LIMIT
TROE / +2.5450000E+000 +3.2900000E+003 +4.7320000E+004 +4.7110000E+004 / !TROE PARAMETERS
CH3OH(+M)<=>CH2OH+H(+M) +7.8960000E-003 +5.0380000E+000 +8.4467400E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT
LOW / +3.3900000E+042 -7.2440000E+000 +1.0523030E+005 / !LOW-PRESSURE-LIMIT
TROE / -7.3910000E+001 +3.7050000E+004 +4.1500000E+004 +5.2200000E+003 / !TROE PARAMETERS
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA
!___________________________________________________________________________________________________________
CH3OH+H<=>CH3O+H2 +1.9900000E+005 +2.5600000E+000 +1.0300000E+004 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE
CH3OH+H<=>CH2OH+H2 +3.0700000E+005 +2.5500000E+000 +5.4400000E+003 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE
CH3OH+O<=>CH3O+OH +3.8800000E+004 +2.5000000E+000 +3.0800000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: reduced by an order of magnitude from abstraction from the methyl site
CH3OH+O<=>CH2OH+OH +3.8800000E+005 +2.5000000E+000 +3.0800000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
CH3OH+OH<=>CH3O+H2O +1.5000000E+002 +3.0300000E+000 -7.6300000E+002 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT:
CH3OH+OH<=>CH2OH+H2O +3.0800000E+004 +2.6500000E+000 -8.0670000E+002 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT:
!CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: Ultan removed 21/08/15
CH3OH+O2<=>CH3O+HO2 +3.5800000E+004 +2.2700000E+000 +4.2764500E+004 !\AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357
!\COMMENT:(above)reduced by an order of magnitude from abstraction from the methyl site due to increased bond strengths, Ultan added 21/08/15
CH3OH+O2<=>CH2OH+HO2 +3.5800000E+005 +2.2700000E+000 +4.2764500E+004 !\AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 !\COMMENT: Ultan added 21/08/15
!CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: Ultan removed 21/08/15
CH3OH+HO2<=>CH3O+H2O2 +1.2200000E+012 +0.0000000E+000 +2.0070700E+004 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT:
CH3OH+HO2<=>CH2OH+H2O2 +3.2600000E+013 +0.0000000E+000 +1.8782200E+004 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT:
!CH3OH+CH3<=>CH3O+CH4 1.440E+001 3.100 6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: Ultan removed 21/08/15
!CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: Ultan removed 21/08/15
CH3OH+CH3<=>CH2OH+CH4 +2.1300000E-001 +3.9530000E+000 +7.0551000E+003 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15
CH3OH+CH3<=>CH3O+CH4 +3.2200000E+003 +2.4250000E+000 +8.5795000E+003 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15
CH3OH+HCO<=>CH2OH+CH2O +9.6300000E+003 +2.9000000E+000 +1.3110000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
CH3OH+CH3O<=>CH2OH+CH3OH +3.0000000E+011 +0.0000000E+000 +4.0740000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
CH3OH+CH3O2<=>CH2OH+CH3O2H +1.8100000E+012 +0.0000000E+000 +1.3710000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)
!===========================================================================================================
!\SUBSPECIES: \CH2OH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA
!___________________________________________________________________________________________________________
CH2OH+O2<=>CH2O+HO2 +1.5100000E+015 -1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). !\COMMENT:
DUP
CH2OH+O2<=>CH2O+HO2 +2.4100000E+014 +0.0000000E+000 +5.0170000E+003 !\AUTHOR: !\REF: !\COMMENT:
DUP
CH2OH+H<=>CH2O+H2 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
CH2OH+HO2<=>CH2O+H2O2 +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT:
CH2OH+HCO<=>CH2O+CH2O +1.8000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) !\COMMENT: Ultan removed 21/08/15
CH2OH+HCO<=>CH3OH+CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: WARNING, NO REF
CH2OH+CH3O<=>CH2O+CH3OH +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT:
CH2OH+OH<=>H2O+CH2O +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
CH2OH+O<=>OH+CH2O +4.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
CH2OH+CH2OH<=>CH2O+CH3OH +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+HO2 \A \N \EA
!___________________________________________________________________________________________________________
CH2OH+HO2<=>HOCH2O+OH +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT??
!===========================================================================================================
!\ENDSUBSPECIES: \CH2OH
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CH3O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA
!___________________________________________________________________________________________________________
CH3O+O2<=>CH2O+HO2 +4.3800000E-019 +9.5000000E+000 -5.5010000E+003 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT:
CH3O+H<=>CH2O+H2 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM !\COMMENT:
CH3O+HO2<=>CH2O+H2O2 +3.0100000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
CH3O+CH3<=>CH2O+CH4 +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: NO REFERENCE
CH3O+CH3O<=>CH3OH+CH2O +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \CH3O
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \HCOH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA
!___________________________________________________________________________________________________________
HCOH+O2=>CO2+H+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT:
HCOH+O2<=>CO2+H2O +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT:
HCOH+O=>CO2+H+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT:
HCOH+O=>CO+OH+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT:
HCOH+H<=>CH2O+H +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT:
HCOH+OH<=>HCO+H2O +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \CH3O
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH3OH
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH2O
!\MECHCOMMENTS: THE REACTION OCHO+OH<=>HO2CHO SEEMS TO BE A DEAD END OF SORTS, HO2CHO HAS A LIMITED SET OF CONSUMPTION/CROSS-REACTIONS (KPS, 28/06/2015)
!\MECHCOMMENTS: THE REACTION SEQUENCE H+CO2=OCHO=>PRODUCTS MEANS THAT THE THE CO/CH2O MECHANISMS ARE INEXTRICABLY LINKED "IN THEORY". I AM NOT SURE ABOUT "IN PRACTICE". (KPS, 28/06/2015)
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
HCO+H(+M)<=>CH2O(+M) 1.86E+14 -0.033 -142 !\AUTHOR: !\REF: the review and analysis of Troe(2007)
LOW / 4.19E+34 -5.533 6128 / !LOW-PRESSURE-LIMIT
TROE / 0.782 271 2755 6570 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
CO+H2(+M)<=>CH2O(+M) +4.3000000E+007 +1.5000000E+000 +7.9600000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: KPS NOT INDIVIDUALLY REFERENCED IN MECHANISM, ASSUMING IT'S FROM LASKIN ET AL.
LOW / +5.0700000E+027 -3.4200000E+000 +8.4348000E+004 / !LOW-PRESSURE-LIMIT
TROE / +9.3200000E-001 +1.9700000E+002 +1.5400000E+003 +1.0300000E+004 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH2O+O2<=>HCO+HO2 +8.0700000E+015 +0.0000000E+000 +5.3420000E+004 !\AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT:
CH2O+O<=>HCO+OH +6.2600000E+009 +1.1500000E+000 +2.2600000E+003 !\AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE !\COMMENT:
CH2O+H<=>HCO+H2 +5.7400000E+007 +1.9000000E+000 +2.7400000E+003 !\AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 !\COMMENT:
CH2O+OH<=>HCO+H2O +7.8200000E+007 +1.6300000E+000 -1.0550000E+003 !\AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). !\COMMENT:
CH2O+HO2<=>HCO+H2O2 +1.8800000E+004 +2.7000000E+000 +1.1520000E+004 !\AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 !\COMMENT:
CH2O+CH3<=>HCO+CH4 +3.8300000E+001 +3.3600000E+000 +4.3120000E+003 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 !\COMMENT:
CH2O+O2CHO<=>HCO+HO2CHO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF: ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 !\COMMENT:
CH2O+OCHO<=>HCO+HOCHO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
CH2O+CH3O<=>HCO+CH3OH +6.6200000E+011 +0.0000000E+000 +2.2940000E+003 !\AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). !\COMMENT:
CH2O+CH3O2<=>HCO+CH3O2H +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
HCO+M<=>H+CO+M +5.7000000E+011 +6.6000000E-001 +1.4870000E+004 !\AUTHOR: !\REF: LI ET AL. IJCK 2007 !\COMMENT: X1.2
H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
HCO+O2<=>CO+HO2 +7.5800000E+012 +0.0000000E+000 +4.1000000E+002 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT:
HCO+O<=>CO+OH +3.0200000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
HCO+H<=>CO+H2 +7.3400000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT:
HCO+OH<=>CO+H2O +3.0110000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
HCO+CH3<=>CH4+CO +2.6500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) !\COMMENT:
HCO+HCO<=>CH2O+CO +1.8000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA
!___________________________________________________________________________________________________________
HCO+O<=>CO2+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
HCO+HO2=>CO2+H+OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
HCO+HCO=>H2+CO+CO +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
CH2OH(+M)<=>CH2O+H(+M) 7.37E+10 0.811 39585 !\AUTHOR: !\REF:theoretical analysis of Dames & Golden(2013)
LOW / 5.00E-11 0.184 17230 / !LOW-PRESSURE-LIMIT
TROE / 0.684 37050 41490 3980 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
CH3O(+M)<=>CH2O+H(+M) +6.8000000E+013 +0.0000000E+000 +2.6170000E+004 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001).
LOW / +1.8670000E+025 -3.0000000E+000 +2.4307000E+004 / !LOW-PRESSURE-LIMIT
TROE / +9.0000000E-001 +2.5000000E+003 +1.3000000E+003 +1.0000000E+099 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
CH2O+OH<=>HOCH2O +4.5000000E+015 -1.1000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:26TH INTL. COMBUSTION SYMP. P 497--504. !\COMMENT:
HOCH2O<=>HOCHO+H +1.0000000E+014 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
!___________________________________________________________________________________________________________
CH2O+HO2<=>OCH2O2H +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
OCH2O2H<=>HOCH2O2 +3.0000000E+011 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
HOCH2O2+HO2<=>HOCH2O2H+O2 +3.5000000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
HOCH2O+OH<=>HOCH2O2H +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
HCO+O2<=>O2CHO +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
!===========================================================================================================
!\SUBSPECIES: \HOCHO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
HOCHO<=>CO+H2O +2.4500000E+012 +0.0000000E+000 +6.0470000E+004 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT:
HOCHO<=>CO2+H2 +2.9500000E+009 +0.0000000E+000 +4.8520000E+004 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
OCHO+HO2<=>HOCHO+O2 +3.5000000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
OCHO+H2O2<=>HOCHO+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA
!___________________________________________________________________________________________________________
HOCHO+H=>H2+CO2+H +4.2400000E+006 +2.1000000E+000 +4.8680000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT:
HOCHO+H=>H2+CO+OH +6.0300000E+013 -3.5000000E-001 +2.9880000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT:
HOCHO+O=>CO+OH+OH +1.7700000E+018 -1.9000000E+000 +2.9750000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT:
HOCHO+OH=>H2O+CO2+H +2.6200000E+006 +2.0600000E+000 +9.1600000E+002 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT:
HOCHO+OH=>H2O+CO+OH +1.8500000E+007 +1.5100000E+000 -9.6200000E+002 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT:
HOCHO+CH3=>CH4+CO+OH +3.9000000E-007 +5.8000000E+000 +2.2000000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT:
HOCHO+HO2=>H2O2+CO+OH +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
OCHO+OH<=>HO2CHO +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT?
!===========================================================================================================
!\ENDSUBSPECIES: \HOCHO
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH2O
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_KINETICS_MODULE: \C1
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \C2
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS:
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H6
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3+CH3(+M)<=>C2H6(+M) +2.2770000E+015 -6.9000000E-001 +1.7490000E+002 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT:
LOW / +8.0540000E+031 -3.7500000E+000 +9.8160000E+002 / !LOW-PRESSURE-LIMIT
TROE / +0.0000000E+000 +5.7000000E+002 +1.0000000E+030 +1.0000000E+030 / !TROE PARAMETERS
H2O / 5.000 / CO / 2.000 / CO2 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
C2H5+H(+M)<=>C2H6(+M) +5.2100000E+017 -9.9000000E-001 +1.5800000E+003 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT:
LOW / +1.9900000E+041 -7.0800000E+000 +6.6850000E+003 / !LOW-PRESSURE-LIMIT
TROE / +8.4200000E-001 +1.2500000E+002 +2.2190000E+003 +6.8820000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H6+O2<=>C2H5+HO2 +6.0300000E+013 +0.0000000E+000 +5.1870000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT:
C2H6+O<=>C2H5+OH +3.5500000E+006 +2.4000000E+000 +5.8300000E+003 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) !\COMMENT:
C2H6+H<=>C2H5+H2 +1.1500000E+008 +1.9000000E+000 +7.5300000E+003 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT:
C2H6+OH<=>C2H5+H2O +1.4800000E+007 +1.9000000E+000 +9.5000000E+002 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS ORIGINAL SOURCE OF NIST DATA?
C2H6+HO2<=>C2H5+H2O2 +3.4600000E+001 +3.6100000E+000 +1.6920000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
C2H6+CH<=>C2H5+CH2 +1.1000000E+014 +0.0000000E+000 -2.6000000E+002 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
C2H6+CH2(S)<=>C2H5+CH3 +1.2000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 !\COMMENT: WARNING: SOURCE SEEMS DATED
C2H6+CH3<=>C2H5+CH4 +5.5500000E-004 +4.7200000E+000 +3.2310000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
C2H6+CH3O<=>C2H5+CH3OH +2.4100000E+011 +0.0000000E+000 +7.0900000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
C2H6+CH3O2<=>C2H5+CH3O2H +1.9400000E+001 +3.6400000E+000 +1.7100000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995?003 !\COMMENT:
C2H6+C2H5O2<=>C2H5+C2H5O2H +8.6000000E+000 +3.7600000E+000 +1.7200000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995?003 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C2H4+H(+M)<=>C2H5(+M) +9.5690000E+008 +1.4630000E+000 +1.3550000E+003 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT: :HP AND LP LIMIT*0.7
LOW / +1.4190000E+039 -6.6420000E+000 +5.7690000E+003 / !LOW-PRESSURE-LIMIT
TROE / -5.6900000E-001 +2.9900000E+002 -9.1470000E+003 +1.5240000E+002 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H5+H<=>C2H4+H2 +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 !\COMMENT: WHAT IS SOURCE OF ORIGINAL DATA? EXPERIMENT? THEORY?
C2H4+C2H4<=>C2H5+C2H3 +4.8200000E+014 +0.0000000E+000 +7.1530000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
C2H5+CH3<=>CH4+C2H4 +1.1800000E+004 +2.4500000E+000 -2.9210000E+003 !\AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C2H5+O<=>CH3CHO+H +1.1000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 !\COMMENT:
C2H5+HO2<=>C2H5O+OH +1.1000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT:
C2H5+CH3O2<=>C2H5O+CH3O +8.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
CH3+CH3<=>H+C2H5 +4.7400000E+012 +1.0500000E-001 +1.0664300E+004 !\AUTHOR: !\REF:STEWART ET AL C&F 1989 !\COMMENT:
PLOG / +1.0000000E-002 +4.7400000E+012 +1.0500000E-001 +1.0664300E+004 /
PLOG / +1.0000000E-001 +2.5700000E+013 -9.6000000E-002 +1.1406100E+004 /
PLOG / +1.0000000E+000 +3.1000000E+014 -3.6200000E-001 +1.3372500E+004 /
PLOG / +1.0000000E+001 +2.1500000E+010 +8.8500000E-001 +1.3532500E+004 /
PLOG / +1.0000000E+002 +1.0320000E+002 +3.2300000E+000 +1.1236100E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
C2H5+O2<=>C2H5O2 +3.3980000E+053 -1.3900000E+001 +9.2790000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +3.3980000E+053 -1.3900000E+001 +9.2790000E+003 /
PLOG / +1.0000000E+000 +9.3620000E+059 -1.5280000E+001 +1.4240000E+004 /
PLOG / +1.0000000E+001 +1.2620000E+060 -1.4910000E+001 +1.6240000E+004 /
C2H5+O2<=>C2H4O2H +2.1030000E+034 -9.0100000E+000 +5.4440000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +2.1030000E+034 -9.0100000E+000 +5.4440000E+003 /
PLOG / +1.0000000E+000 +4.8840000E+033 -8.3100000E+000 +7.7100000E+003 /
PLOG / +1.0000000E+001 +1.7050000E+045 -1.1490000E+001 +1.4590000E+004 /
C2H5+O2<=>C2H4+HO2 +2.0940000E+009 +4.9000000E-001 -3.9140000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +2.0940000E+009 +4.9000000E-001 -3.9140000E+002 /
PLOG / +1.0000000E+000 +1.8430000E+007 +1.1300000E+000 -7.2060000E+002 /
PLOG / +1.0000000E+001 +7.5610000E+014 -1.0100000E+000 +4.7490000E+003 /
!C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 !\AUTHOR: !\REF:\COMMENT: RMVD BECAUSE THIS WILL NEVER BE USED BY CHEMKIIN
!DUP
C2H5+O2<=>C2H4O1-2+OH +1.3030000E+003 +1.9300000E+000 -5.0270000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +1.3030000E+003 +1.9300000E+000 -5.0270000E+002 /
PLOG / +1.0000000E+000 +2.4380000E+002 +2.1800000E+000 -6.2500000E+001 /
PLOG / +1.0000000E+001 +4.6210000E+009 +1.5000000E-001 +5.4090000E+003 /
C2H5+O2<=>CH3CHO+OH +4.9080000E-006 +4.7600000E+000 +2.5430000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +4.9080000E-006 +4.7600000E+000 +2.5430000E+002 /
PLOG / +1.0000000E+000 +6.8030000E-002 +3.5700000E+000 +2.6430000E+003 /
PLOG / +1.0000000E+001 +8.2650000E+002 +2.4100000E+000 +5.2850000E+003 /
C2H4O2H<=>C2H5O2 +2.6530000E-016 +6.9600000E+000 +2.3960000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +2.6530000E-016 +6.9600000E+000 +2.3960000E+003 /
PLOG / +1.0000000E+000 +1.0640000E+041 -1.0100000E+001 +2.6030000E+004 /
PLOG / +1.0000000E+001 +1.2030000E+036 -8.1300000E+000 +2.7020000E+004 /
C2H5O2<=>CH3CHO+OH +1.2370000E+035 -9.4200000E+000 +3.6360000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +1.2370000E+035 -9.4200000E+000 +3.6360000E+004 /
PLOG / +1.0000000E+000 +1.6870000E+036 -9.2200000E+000 +3.8700000E+004 /
PLOG / +1.0000000E+001 +2.5200000E+041 -1.0200000E+001 +4.3710000E+004 /
C2H5O2<=>C2H4+HO2 +1.7820000E+032 -7.1000000E+000 +3.2840000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +1.7820000E+032 -7.1000000E+000 +3.2840000E+004 /
PLOG / +1.0000000E+000 +2.7010000E+037 -8.4700000E+000 +3.5840000E+004 /
PLOG / +1.0000000E+001 +1.9800000E+038 -8.4600000E+000 +3.7900000E+004 /
C2H5O2<=>C2H4O1-2+OH +5.7780000E+045 -1.1900000E+001 +4.1120000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +5.7780000E+045 -1.1900000E+001 +4.1120000E+003 /
PLOG / +1.0000000E+000 +1.9160000E+043 -1.0750000E+001 +4.2400000E+004 /
PLOG / +1.0000000E+001 +3.9650000E+043 -1.0460000E+001 +4.5580000E+004 /
C2H4O2H<=>C2H4O1-2+OH +8.9590000E+038 -9.4000000E+000 +2.0660000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +8.9590000E+038 -9.4000000E+000 +2.0660000E+004 /
PLOG / +1.0000000E+000 +1.2240000E+037 -8.3200000E+000 +2.1460000E+004 /
PLOG / +1.0000000E+001 +8.8480000E+030 -6.0800000E+000 +2.0660000E+004 /
C2H4O2H<=>C2H4+HO2 +3.9180000E+040 -1.0200000E+001 +2.2250000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +3.9180000E+040 -1.0200000E+001 +2.2250000E+004 /
PLOG / +1.0000000E+000 +6.8250000E+040 -9.6100000E+000 +2.3840000E+004 /
PLOG / +1.0000000E+001 +3.9800000E+034 -7.2500000E+000 +2.3250000E+004 /
C2H4O2H<=>CH3CHO+OH +5.8190000E+026 -7.9700000E+000 +2.0860000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427 !\COMMENT:
PLOG / +4.0000000E-002 +5.8190000E+026 -7.9700000E+000 +2.0860000E+004 /
PLOG / +1.0000000E+000 +5.5200000E+034 -9.8800000E+000 +2.6230000E+004 /
PLOG / +1.0000000E+001 +1.1880000E+034 -9.0200000E+000 +2.9210000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
H2+C2H5O2<=>H+C2H5O2H +1.5000000E+014 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C2H5O2H
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H5O2+HO2<=>C2H5O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
C2H5O2+CH2O<=>C2H5O2H+HCO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
C2H5O2+CH4<=>C2H5O2H+CH3 +1.8100000E+011 +0.0000000E+000 +1.8480000E+004 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING:
C2H5O2+CH3OH<=>C2H5O2H+CH2OH +1.8100000E+012 +0.0000000E+000 +1.3710000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \KHP_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
C2H5O2H<=>C2H5O+OH +6.3100000E+014 +0.0000000E+000 +4.2300000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995?003 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C2H5O2H
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: C2H4O1-2
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H4O1-2<=>CH3+HCO +3.6300000E+013 +0.0000000E+000 +5.7200000E+004 !\AUTHOR: !\REF:LIFSHITZ ET AL. 1983 !\COMMENT:
C2H4O1-2<=>CH3CHO +7.4070000E+012 +0.0000000E+000 +5.3800000E+004 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H4O1-2+H<=>C2H3O1-2+H2 +8.0000000E+013 +0.0000000E+000 +9.6800000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT:
C2H4O1-2+OH<=>C2H3O1-2+H2O +1.7800000E+013 +0.0000000E+000 +3.6100000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT:
C2H4O1-2+HO2<=>C2H3O1-2+H2O2 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY??
C2H4O1-2+CH3<=>C2H3O1-2+CH4 +1.0700000E+012 +0.0000000E+000 +1.1830000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT:
C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH +1.2000000E+011 +0.0000000E+000 +6.7500000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT:
C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY??
C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY??
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA
!----------------------------------------------------------------------------------------------------------------------------------
C2H3O1-2<=>CH3CO +8.5000000E+014 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT:
C2H3O1-2<=>CH2CHO +1.0000000E+014 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C2H4O1-2
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C2H6
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H4
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H3+H(+M)<=>C2H4(+M) +6.0800000E+012 +2.7000000E-001 +2.8000000E+002 !\AUTHOR: !\REF:GRI 3.0 !\COMMENT:
LOW / +1.4000000E+030 -3.8600000E+000 +3.3200000E+003 / !LOW-PRESSURE-LIMIT
TROE / +7.8200000E-001 +2.0750000E+002 +2.6630000E+003 +6.0950000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
C2H4(+M)<=>H2+H2CC(+M) 3.90E+15 0 87060 !\AUTHOR: !\REF:FFCM-1
LOW / 3.71E+16 0 67816 / !LOW-PRESSURE-LIMIT
TROE / 1.0 500 50000 5000 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H4+O2<=>C2H3+HO2 +4.2200000E+013 +0.0000000E+000 +5.7623100E+004 !\AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ !\COMMENT: WARNING: SOURCE OF REFERENCE IS CONFUSING
C2H4+H<=>C2H3+H2 +5.0700000E+007 +1.9300000E+000 +1.2950000E+004 !\AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) !\COMMENT:
C2H4+OH<=>C2H3+H2O +2.2300000E+004 +2.7450000E+000 +2.2155000E+003 !\AUTHOR: !\REF: FROM STANFORD !\COMMENT: WARNING: SOURCE OF RATE CONSTANT IS UNCLEAR
C2H4+CH3O<=>C2H3+CH3OH +1.2000000E+011 +0.0000000E+000 +6.7500000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
C2H4+CH3O2<=>C2H3+CH3O2H +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED?
C2H4+C2H5O2<=>C2H3+C2H5O2H +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED?
C2H4+CH3CO3<=>C2H3+CH3CO3H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT:
C2H4+CH3<=>C2H3+CH4 +9.7600000E+002 +2.9470000E+000 +1.5148000E+004 !\AUTHOR: !\REF: WARNING REFERENCE UNCLEAR !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR IN MECHANISM
DUP
C2H4+CH3<=>C2H3+CH4 +8.1300000E-005 +4.4170000E+000 +8.8358000E+003 !\AUTHOR: !\REF: !\COMMENT:
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C2H4+O<=>CH3+HCO 3.70E+09 0.907 839 !\AUTHOR: !\REF: FFCM-1
C2H4+O<=>CH2CHO+H +6.0980000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !\COMMENT: MAKING BRANCHING RATIO 55:45 WARNING:
CH+CH4<=>C2H4+H +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). !\COMMENT:
CH2(S)+CH3<=>C2H4+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ESTIMATE. !\COMMENT: WARNING: IS RATE CONSTANT MOST UP TO DATE? WHAT IS ESTIMATE BA
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C2H4+OH<=>CH3+CH2O +5.3500000E+000 +2.9200000E+000 -1.7327000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT:
PLOG / +1.0000000E-002 +5.3500000E+000 +2.9200000E+000 -1.7327000E+003 /
PLOG / +2.5000000E-002 +3.1900000E+001 +2.7100000E+000 -1.1723000E+003 /
PLOG / +1.0000000E-001 +5.5500000E+002 +2.3600000E+000 -1.8080000E+002 /
PLOG / +1.0000000E+000 +1.7800000E+005 +1.6800000E+000 +2.0605000E+003 /
PLOG / +1.0000000E+001 +2.3700000E+009 +5.6000000E-001 +6.0067000E+003 /
PLOG / +1.0000000E+002 +2.7600000E+013 -5.0000000E-001 +1.1455100E+004 /
C2H4+OH<=>CH3CHO+H +2.3700000E-007 +5.3000000E+000 -2.0506000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT:
PLOG / +1.0000000E-002 +2.3700000E-007 +5.3000000E+000 -2.0506000E+003 /
PLOG / +2.5000000E-002 +8.7300000E-005 +4.5700000E+000 -6.1800000E+002 /
PLOG / +1.0000000E-001 +4.0300000E-001 +3.5400000E+000 +1.8817000E+003 /
PLOG / +1.0000000E+000 +2.3800000E-002 +3.9100000E+000 +1.7227000E+003 /
PLOG / +1.0000000E+001 +8.2500000E+008 +1.0100000E+000 +1.0507300E+004 /
PLOG / +1.0000000E+002 +6.8000000E+009 +8.1000000E-001 +1.3867300E+004 /
C2H4+OH<=>C2H3OH+H +1.0400000E+004 +2.6000000E+000 +4.1210000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT:
PLOG / +1.0000000E-002 +1.0400000E+004 +2.6000000E+000 +4.1210000E+003 /
PLOG / +2.5000000E-002 +1.0700000E+004 +2.6000000E+000 +4.1290000E+003 /
PLOG / +1.0000000E-001 +1.5200000E+004 +2.5600000E+000 +4.2383000E+003 /
PLOG / +1.0000000E+000 +3.1900000E+005 +2.1900000E+000 +5.2556000E+003 /
PLOG / +1.0000000E+001 +1.9400000E+008 +1.4300000E+000 +7.8288000E+003 /
PLOG / +1.0000000E+002 +8.5500000E+010 +7.5000000E-001 +1.1490800E+004 /
C2H4+OH<=>PC2H4OH +1.7400000E+043 -1.0461000E+001 +7.6987000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT:
PLOG / +1.0000000E-002 +1.7400000E+043 -1.0461000E+001 +7.6987000E+003 /
PLOG / +2.5000000E-002 +3.2500000E+037 -8.6290000E+000 +5.2147000E+003 /
PLOG / +1.0000000E-001 +1.8400000E+035 -7.7500000E+000 +4.9089000E+003 /
PLOG / +1.0000000E+000 +2.5600000E+036 -7.7520000E+000 +6.9461000E+003 /
PLOG / +1.0000000E+001 +3.7000000E+033 -6.5730000E+000 +7.6059000E+003 /
PLOG / +1.0000000E+002 +1.1200000E+026 -4.1010000E+000 +5.7570000E+003 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA
!___________________________________________________________________________________________________________
C2H4+HO2<=>C2H4O1-2+OH +3.3450000E+012 +0.0000000E+000 +1.7190000E+004 !\AUTHOR: !\REF:BAULCH AND COBOS !\COMMENT: A*1.5"
C2H4+CH3O2<=>C2H4O1-2+CH3O +2.8200000E+012 +0.0000000E+000 +1.7110000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE?
C2H4+C2H5O2<=>C2H4O1-2+C2H5O +2.8200000E+012 +0.0000000E+000 +1.7110000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE?
!===========================================================================================================
!\SUBSPECIES: \C2H3
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C2H2+H(+M)<=>C2H3(+M) +1.7100000E+010 +1.2660000E+000 +2.7090000E+003 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT:
LOW / +6.3460000E+031 -4.6640000E+000 +3.7800000E+003 / !LOW-PRESSURE-LIMIT
TROE / +7.8800000E-001 -1.0200000E+004 +1.0000000E-030 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
C2H3+O2<=>C2H3OO +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 ! !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.5500000E+024 -5.4500000E+000 +9.6620000E+003 /
PLOG / +1.0000000E-001 +3.4800000E+056 -1.5010000E+001 +1.9160000E+004 /
PLOG / +3.1600000E-001 +1.2500000E+064 -1.6970000E+001 +2.1290000E+004 /
PLOG / +1.0000000E+000 +3.3400000E+061 -1.5790000E+001 +2.0150000E+004 /
PLOG / +3.1600000E+000 +7.3400000E+053 -1.3110000E+001 +1.7300000E+004 /
PLOG / +1.0000000E+001 +4.1600000E+048 -1.1210000E+001 +1.6000000E+004 /
PLOG / +3.1600000E+001 +2.3300000E+043 -9.3800000E+000 +1.4810000E+004 /
PLOG / +1.0000000E+002 +3.4100000E+039 -8.0400000E+000 +1.4360000E+004 /
DUP
C2H3+O2<=>C2H3OO +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.7800000E-009 +4.1500000E+000 -4.7070000E+003 /
PLOG / +1.0000000E-001 +2.3600000E+022 -4.5200000E+000 +2.8390000E+003 /
PLOG / +3.1600000E-001 +2.0000000E+026 -5.4300000E+000 +2.7250000E+003 /
PLOG / +1.0000000E+000 +6.1300000E+028 -5.8900000E+000 +3.1540000E+003 /
PLOG / +3.1600000E+000 +2.1400000E+029 -5.8000000E+000 +3.5200000E+003 /
PLOG / +1.0000000E+001 +3.4800000E+028 -5.3700000E+000 +3.6360000E+003 /
PLOG / +3.1600000E+001 +3.3200000E+027 -4.9500000E+000 +3.6100000E+003 /
PLOG / +1.0000000E+002 +1.0300000E+027 -4.7200000E+000 +3.6800000E+003 /
DUP
C2H3+O2<=>CHCHO+OH +2.8400000E+014 -8.0000000E-001 +7.2320000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +3.9100000E+011 -1.1000000E-001 +2.1310000E+003 /
PLOG / +1.0000000E-001 +1.1300000E+009 +5.5000000E-001 +4.6000000E+001 /
PLOG / +3.1600000E-001 +8.4600000E+008 +5.6000000E-001 +7.0000000E-001 /
PLOG / +1.0000000E+000 +2.7500000E+014 -1.8300000E+000 +4.6000000E+000 /
PLOG / +3.1600000E+000 +2.5800000E+020 -2.8400000E+000 +7.5300000E+003 /
PLOG / +1.0000000E+001 +9.1800000E+014 -2.2600000E+000 -4.0000000E-001 /
PLOG / +3.1600000E+001 +6.1100000E+025 -4.2100000E+000 +1.3050000E+004 /
PLOG / +1.0000000E+002 +1.6500000E+030 -5.3500000E+000 +1.8430000E+004 /
DUP
C2H3+O2<=>CHCHO+OH +2.8400000E+014 -8.0000000E-001 +7.2320000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +9.9100000E+011 -6.6000000E-001 -6.0000000E-001 /
PLOG / +1.0000000E-001 +6.9400000E+014 -1.1600000E+000 +4.5420000E+003 /
PLOG / +3.1600000E-001 +2.7900000E+013 -7.2000000E-001 +3.4790000E+003 /
PLOG / +1.0000000E+000 +4.9900000E+011 -1.4000000E-001 +1.9950000E+003 /
PLOG / +3.1600000E+000 +2.3500000E+010 +2.3000000E-001 +1.5730000E+003 /
PLOG / +1.0000000E+001 +1.7000000E+014 -8.2000000E-001 +4.4500000E+003 /
PLOG / +3.1600000E+001 +1.4200000E+011 +5.0000000E-002 +3.7740000E+003 /
PLOG / +1.0000000E+002 +3.1700000E+011 -2.0000000E-002 +5.3380000E+003 /
DUP
C2H3+O2<=>CH2CHO+O +1.7600000E+012 +1.5000000E-001 +4.2050000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +7.8800000E+020 -2.6700000E+000 +6.7420000E+003 /
PLOG / +1.0000000E-001 +7.7200000E+020 -2.6700000E+000 +6.7130000E+003 /
PLOG / +3.1600000E-001 +9.8700000E+020 -2.7000000E+000 +6.7240000E+003 /
PLOG / +1.0000000E+000 +7.1000000E+020 -2.6500000E+000 +6.4890000E+003 /
PLOG / +3.1600000E+000 +4.5000000E+020 -2.5300000E+000 +6.4060000E+003 /
PLOG / +1.0000000E+001 +1.7600000E+023 -3.2200000E+000 +8.6970000E+003 /
PLOG / +3.1600000E+001 +3.1400000E+025 -3.7700000E+000 +1.1530000E+004 /
PLOG / +1.0000000E+002 +1.0200000E+026 -3.8000000E+000 +1.3910000E+004 /
DUP
C2H3+O2<=>CH2CHO+O +1.7600000E+012 +1.5000000E-001 +4.2050000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.3600000E+010 +6.2000000E-001 -2.7760000E+002 /
PLOG / +1.0000000E-001 +1.4200000E+010 +6.2000000E-001 -2.4770000E+002 /
PLOG / +3.1600000E-001 +1.6600000E+010 +6.0000000E-001 -1.6250000E+002 /
PLOG / +1.0000000E+000 +2.0200000E+010 +5.8000000E-001 +3.8400000E+001 /
PLOG / +3.1600000E+000 +9.7500000E+009 +6.7000000E-001 +2.4800000E+002 /
PLOG / +1.0000000E+001 +7.3400000E+009 +7.2000000E-001 +7.7810000E+002 /
PLOG / +3.1600000E+001 +1.5700000E+009 +9.2000000E-001 +1.2190000E+003 /
PLOG / +1.0000000E+002 +7.8500000E+007 +1.2800000E+000 +1.4010000E+003 /
DUP
C2H3+O2<=>C2H2+HO2 +6.4900000E+006 +1.5000000E+000 +5.2180000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.0800000E+007 +1.2800000E+000 +3.3220000E+003 /
PLOG / +1.0000000E-001 +7.7500000E+006 +1.3300000E+000 +3.2160000E+003 /
PLOG / +3.1600000E-001 +1.2100000E+007 +1.2700000E+000 +3.3110000E+003 /
PLOG / +1.0000000E+000 +2.1500000E+007 +1.1900000E+000 +3.3670000E+003 /
PLOG / +3.1600000E+000 +1.1300000E+008 +1.0000000E+000 +3.6950000E+003 /
PLOG / +1.0000000E+001 +1.3100000E+011 +1.2000000E-001 +5.8720000E+003 /
PLOG / +3.1600000E+001 +1.1900000E+009 +8.2000000E-001 +5.6170000E+003 /
PLOG / +1.0000000E+002 +1.0600000E+017 -1.4500000E+000 +1.2230000E+004 /
DUP
C2H3+O2<=>C2H2+HO2 +6.4900000E+006 +1.5000000E+000 +5.2180000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +4.7600000E+001 +2.7500000E+000 -7.9640000E+002 /
PLOG / +1.0000000E-001 +5.1600000E+001 +2.7300000E+000 -7.6830000E+002 /
PLOG / +3.1600000E-001 +5.5500000E+001 +2.7300000E+000 -6.5850000E+002 /
PLOG / +1.0000000E+000 +4.6000000E+001 +2.7600000E+000 -4.9280000E+002 /
PLOG / +3.1600000E+000 +3.7500000E+000 +3.0700000E+000 -6.0100000E+002 /
PLOG / +1.0000000E+001 +5.4800000E+000 +3.0700000E+000 +8.5700000E+001 /
PLOG / +3.1600000E+001 +4.4700000E+008 +0.0000000E+000 +9.5500000E+002 /
PLOG / +1.0000000E+002 +2.0200000E+001 +2.9400000E+000 +1.8470000E+003 /
DUP
!\DUP\PDEPP
C2H3+O2<=>CHOCHO+H +3.0800000E+012 -2.6000000E-001 +3.2770000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +4.7900000E+014 -1.0300000E+000 +9.1200000E+002 /
PLOG / +1.0000000E-001 +5.0300000E+014 -1.0400000E+000 +9.2250000E+002 /
PLOG / +3.1600000E-001 +6.4300000E+014 -1.0700000E+000 +9.8290000E+002 /
PLOG / +1.0000000E+000 +3.7300000E+015 -1.2900000E+000 +1.4410000E+003 /
PLOG / +3.1600000E+000 +2.4400000E+018 -2.1300000E+000 +3.2340000E+003 /
PLOG / +1.0000000E+001 +1.3000000E+015 -1.0900000E+000 +2.3930000E+003 /
PLOG / +3.1600000E+001 +3.5700000E+033 -6.5000000E+000 +1.4910000E+004 /
PLOG / +1.0000000E+002 +3.2800000E+031 -5.7600000E+000 +1.6250000E+004 /
DUP
C2H3+O2<=>CHOCHO+H +3.0800000E+012 -2.6000000E-001 +3.2770000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +2.8000000E-004 +4.0400000E+000 -7.0190000E+003 /
PLOG / +1.0000000E-001 +3.4500000E-004 +4.0100000E+000 -6.9780000E+003 /
PLOG / +3.1600000E-001 +9.7300000E-004 +3.8900000E+000 -6.7680000E+003 /
PLOG / +1.0000000E+000 +4.9800000E-001 +3.1500000E+000 -5.4960000E+003 /
PLOG / +3.1600000E+000 +1.3400000E+005 +1.6700000E+000 -2.9310000E+003 /
PLOG / +1.0000000E+001 +4.5000000E+015 -3.0800000E+000 -4.8360000E+003 /
PLOG / +3.1600000E+001 +3.8400000E+010 +2.2000000E-001 +9.4130000E+002 /
PLOG / +1.0000000E+002 +2.7500000E+008 +8.3000000E-001 +8.5760000E+002 /
DUP
C2H3+O2<=>CH2CO+OH +1.1700000E+003 +2.4300000E+000 +7.0740000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +8.6600000E+002 +2.4100000E+000 +6.0610000E+003 /
PLOG / +1.0000000E-001 +8.9100000E+002 +2.4100000E+000 +6.0780000E+003 /
PLOG / +3.1600000E-001 +9.4300000E+002 +2.4000000E+000 +6.1120000E+003 /
PLOG / +1.0000000E+000 +1.0600000E+003 +2.3900000E+000 +6.1800000E+003 /
PLOG / +3.1600000E+000 +1.0900000E+003 +2.3800000E+000 +6.1790000E+003 /
PLOG / +1.0000000E+001 +1.3900000E+003 +2.3600000E+000 +6.0740000E+003 /
PLOG / +3.1600000E+001 +2.4900000E+006 +1.4200000E+000 +8.4800000E+003 /
PLOG / +1.0000000E+002 +1.6600000E+010 +3.6000000E-001 +1.2010000E+004 /
DUP
C2H3+O2<=>CH2CO+OH +1.1700000E+003 +2.4300000E+000 +7.0740000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.8200000E-001 +3.1200000E+000 +1.3310000E+003 /
PLOG / +1.0000000E-001 +2.0700000E-001 +3.1100000E+000 +1.3830000E+003 /
PLOG / +3.1600000E-001 +2.7100000E-001 +3.0800000E+000 +1.4960000E+003 /
PLOG / +1.0000000E+000 +5.2600000E-001 +3.0100000E+000 +1.7770000E+003 /
PLOG / +3.1600000E+000 +1.3700000E+000 +2.9000000E+000 +2.2250000E+003 /
PLOG / +1.0000000E+001 +4.1900000E-001 +2.9300000E+000 +2.0520000E+003 /
PLOG / +3.1600000E+001 +1.1900000E-004 +4.2100000E+000 +2.0430000E+003 /
PLOG / +1.0000000E+002 +1.3000000E-003 +3.9700000E+000 +3.4140000E+003 /
DUP
C2H3+O2<=>CH2O+HCO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +2.4900000E+036 -7.6000000E+000 +1.2640000E+004 /
PLOG / +1.0000000E-001 +2.4300000E+036 -7.6000000E+000 +1.2610000E+004 /
PLOG / +3.1600000E-001 +1.9500000E+036 -7.5700000E+000 +1.2490000E+004 /
PLOG / +1.0000000E+000 +2.7300000E+035 -7.3200000E+000 +1.1820000E+004 /
PLOG / +3.1600000E+000 +1.4300000E+036 -7.4700000E+000 +1.2460000E+004 /
PLOG / +1.0000000E+001 +5.1800000E+035 -7.2000000E+000 +1.3430000E+004 /
PLOG / +3.1600000E+001 +3.1900000E+020 -2.5700000E+000 +5.5780000E+003 /
PLOG / +1.0000000E+002 +2.7300000E+033 -6.2800000E+000 +1.6000000E+004 /
DUP
C2H3+O2<=>CH2O+HCO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +4.5400000E+015 -1.2800000E+000 +5.1530000E+002 /
PLOG / +1.0000000E-001 +4.5900000E+015 -1.2800000E+000 +5.1300000E+002 /
PLOG / +3.1600000E-001 +4.8100000E+015 -1.2900000E+000 +5.2060000E+002 /
PLOG / +1.0000000E+000 +6.0800000E+015 -1.3100000E+000 +6.4570000E+002 /
PLOG / +3.1600000E+000 +9.4500000E+015 -1.3600000E+000 +1.0660000E+003 /
PLOG / +1.0000000E+001 +2.5600000E+015 -1.1800000E+000 +1.4290000E+003 /
PLOG / +3.1600000E+001 +1.0300000E+069 -1.9230000E+001 +1.4760000E+004 /
PLOG / +1.0000000E+002 +4.2100000E+010 +1.9000000E-001 +8.3060000E+002 /
DUP
C2H3+O2=>CH2O+H+CO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +5.8200000E+036 -7.6000000E+000 +1.2640000E+004 /
PLOG / +1.0000000E-001 +5.6600000E+036 -7.6000000E+000 +1.2610000E+004 /
PLOG / +3.1600000E-001 +4.5500000E+036 -7.5700000E+000 +1.2490000E+004 /
PLOG / +1.0000000E+000 +6.3600000E+035 -7.3200000E+000 +1.1820000E+004 /
PLOG / +3.1600000E+000 +3.3500000E+036 -7.4700000E+000 +1.2460000E+004 /
PLOG / +1.0000000E+001 +1.2100000E+036 -7.2000000E+000 +1.3430000E+004 /
PLOG / +3.1600000E+001 +7.4300000E+020 -2.5700000E+000 +5.5780000E+003 /
PLOG / +1.0000000E+002 +6.3600000E+033 -6.2800000E+000 +1.6000000E+004 /
DUP
C2H3+O2=>CH2O+H+CO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.0600000E+016 -1.2800000E+000 +5.1530000E+002 /
PLOG / +1.0000000E-001 +1.0700000E+016 -1.2800000E+000 +5.1300000E+002 /
PLOG / +3.1600000E-001 +1.1300000E+016 -1.2900000E+000 +5.2060000E+002 /
PLOG / +1.0000000E+000 +1.4200000E+016 -1.3100000E+000 +6.4570000E+002 /
PLOG / +3.1600000E+000 +2.2000000E+016 -1.3600000E+000 +1.0660000E+003 /
PLOG / +1.0000000E+001 +5.9800000E+015 -1.1800000E+000 +1.4290000E+003 /
PLOG / +3.1600000E+001 +2.3900000E+069 -1.9230000E+001 +1.4760000E+004 /
PLOG / +1.0000000E+002 +9.8100000E+010 +1.9000000E-001 +8.3060000E+002 /
DUP
C2H3+O2<=>CO+CH3O +3.0900000E+013 -8.9000000E-001 +3.6820000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +8.1900000E+018 -2.6600000E+000 +3.2010000E+003 /
PLOG / +1.0000000E-001 +4.0600000E+014 -1.3200000E+000 +8.8580000E+002 /
PLOG / +3.1600000E-001 +4.3400000E+014 -1.3300000E+000 +9.0060000E+002 /
PLOG / +1.0000000E+000 +1.0300000E+011 -3.3000000E-001 -7.4780000E+002 /
PLOG / +3.1600000E+000 +1.8900000E+012 -3.0000000E+000 -8.9950000E+003 /
PLOG / +1.0000000E+001 +1.9300000E+024 -5.6300000E+000 +1.8000000E+000 /
PLOG / +3.1600000E+001 +1.1000000E+018 -2.2200000E+000 +5.1780000E+003 /
PLOG / +1.0000000E+002 +5.7900000E+032 -6.4500000E+000 +1.6810000E+004 /
DUP
C2H3+O2<=>CO+CH3O +3.0900000E+013 -8.9000000E-001 +3.6820000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.2900000E+009 +1.8000000E-001 -1.7170000E+003 /
PLOG / +1.0000000E-001 +5.9900000E+011 -2.9300000E+000 -9.5640000E+003 /
PLOG / +3.1600000E-001 +2.9100000E+011 -2.9300000E+000 -1.0120000E+004 /
PLOG / +1.0000000E+000 +5.7700000E+021 -3.5400000E+000 +4.7720000E+003 /
PLOG / +3.1600000E+000 +4.9900000E+015 -1.6200000E+000 +1.8490000E+003 /
PLOG / +1.0000000E+001 +9.3300000E+016 -1.9600000E+000 +3.3240000E+003 /
PLOG / +3.1600000E+001 +1.0200000E+072 -2.0690000E+001 +1.5860000E+004 /
PLOG / +1.0000000E+002 +1.1000000E+009 +3.1000000E-001 +1.0240000E+003 /
DUP
C2H3+O2<=>CO2+CH3 +6.1600000E+013 -1.0500000E+000 +3.7430000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +2.3700000E+035 -7.7600000E+000 +1.2630000E+004 /
PLOG / +1.0000000E-001 +1.7300000E+035 -7.7200000E+000 +1.2520000E+004 /
PLOG / +3.1600000E-001 +4.4700000E+034 -7.5500000E+000 +1.2140000E+004 /
PLOG / +1.0000000E+000 +7.2500000E+031 -6.7000000E+000 +1.0440000E+004 /
PLOG / +3.1600000E+000 +3.6300000E+035 -7.7500000E+000 +1.2830000E+004 /
PLOG / +1.0000000E+001 +2.0900000E+035 -7.5300000E+000 +1.4050000E+004 /
PLOG / +3.1600000E+001 +3.8400000E+018 -2.4400000E+000 +5.4080000E+003 /
PLOG / +1.0000000E+002 +1.2100000E+032 -6.3200000E+000 +1.6190000E+004 /
DUP
C2H3+O2<=>CO2+CH3 +6.1600000E+013 -1.0500000E+000 +3.7430000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +6.2700000E+013 -1.1600000E+000 +4.0630000E+002 /
PLOG / +1.0000000E-001 +6.2400000E+013 -1.1600000E+000 +4.0140000E+002 /
PLOG / +3.1600000E-001 +6.1200000E+013 -1.1600000E+000 +3.9700000E+002 /
PLOG / +1.0000000E+000 +5.3200000E+013 -1.1400000E+000 +4.4670000E+002 /
PLOG / +3.1600000E+000 +1.4500000E+014 -1.2600000E+000 +9.8770000E+002 /
PLOG / +1.0000000E+001 +5.0200000E+013 -1.1100000E+000 +1.4090000E+003 /
PLOG / +3.1600000E+001 +1.4000000E+070 -2.0110000E+001 +1.5430000E+004 /
PLOG / +1.0000000E+002 +9.2100000E+008 +2.5000000E-001 +8.5530000E+002 /
DUP
C2H3OO<=>CHCHO+OH +5.8900000E+036 -7.1000000E+000 +5.1440000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +3.6400000E+049 -1.2130000E+001 +6.7420000E+004 /
PLOG / +1.0000000E-001 +1.4400000E+036 -9.9200000E+000 +4.1220000E+004 /
PLOG / +3.1600000E-001 +4.1800000E+040 -1.0530000E+001 +4.3670000E+004 /
PLOG / +1.0000000E+000 +3.7900000E+046 -1.0720000E+001 +5.1900000E+004 /
PLOG / +3.1600000E+000 +1.6000000E+049 -1.1240000E+001 +5.4150000E+004 /
PLOG / +1.0000000E+001 +2.3800000E+051 -1.1640000E+001 +5.6980000E+004 /
PLOG / +3.1600000E+001 +2.0000000E+054 -1.2220000E+001 +6.1840000E+004 /
PLOG / +1.0000000E+002 +9.5400000E+195 -5.2270000E+001 +1.6350000E+005 /
DUP
C2H3OO<=>CHCHO+OH +5.8900000E+036 -7.1000000E+000 +5.1440000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.1700000E+056 -1.4810000E+001 +6.0700000E+004 /
PLOG / +1.0000000E-001 +2.3200000E+040 -9.3900000E+000 +5.0420000E+004 /
PLOG / +3.1600000E-001 +1.6100000E+043 -9.9900000E+000 +5.0290000E+004 /
PLOG / +1.0000000E+000 +2.3300000E+124 -3.6770000E+001 +7.0100000E+004 /
PLOG / +3.1600000E+000 +1.8800000E+103 -2.9490000E+001 +6.5410000E+004 /
PLOG / +1.0000000E+001 +5.9600000E+086 -2.3810000E+001 +6.2170000E+004 /
PLOG / +3.1600000E+001 +1.5100000E+057 -1.3940000E+001 +5.5390000E+004 /
PLOG / +1.0000000E+002 +1.7900000E+034 -6.4000000E+000 +5.0000000E+004 /
DUP
C2H3OO<=>CH2CHO+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +2.7000000E+180 -4.8190000E+001 +1.6930000E+005 /
PLOG / +1.0000000E-001 +3.9000000E+038 -8.6900000E+000 +4.2770000E+004 /
PLOG / +3.1600000E-001 +4.5700000E+047 -1.1210000E+001 +4.7050000E+004 /
PLOG / +1.0000000E+000 +7.6200000E+081 -2.1280000E+001 +6.5080000E+004 /
PLOG / +3.1600000E+000 +1.8600000E+068 -1.6830000E+001 +6.0680000E+004 /
PLOG / +1.0000000E+001 +2.0200000E+055 -1.2690000E+001 +5.5840000E+004 /
PLOG / +3.1600000E+001 +1.1100000E+053 -1.1790000E+001 +5.6690000E+004 /
PLOG / +1.0000000E+002 +4.3000000E+048 -1.0310000E+001 +5.6090000E+004 /
DUP
C2H3OO<=>CH2CHO+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.4700000E+030 -6.6400000E+000 +4.1110000E+004 /
PLOG / +1.0000000E-001 +9.6500000E-012 +5.9600000E+000 +2.2890000E+004 /
PLOG / +3.1600000E-001 +3.9500000E+022 -3.7100000E+000 +3.6270000E+004 /
PLOG / +1.0000000E+000 +2.3900000E+033 -6.6200000E+000 +4.1280000E+004 /
PLOG / +3.1600000E+000 +6.3700000E+031 -5.9600000E+000 +4.1260000E+004 /
PLOG / +1.0000000E+001 +2.1300000E+029 -5.1000000E+000 +4.0710000E+004 /
PLOG / +3.1600000E+001 +4.6600000E+027 -4.5000000E+000 +4.0530000E+004 /
PLOG / +1.0000000E+002 +5.9900000E+025 -3.8500000E+000 +4.0120000E+004 /
DUP
C2H3OO<=>CHOCHO+H +4.7200000E+020 -2.6900000E+000 +3.2320000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +6.4100000E+080 -2.2200000E+001 +5.1750000E+004 /
PLOG / +1.0000000E-001 +3.3100000E+065 -1.7010000E+001 +4.8090000E+004 /
PLOG / +3.1600000E-001 +5.9800000E+051 -1.2620000E+001 +4.3000000E+004 /
PLOG / +1.0000000E+000 +1.4800000E+044 -1.0120000E+001 +4.0790000E+004 /
PLOG / +3.1600000E+000 +1.2600000E+059 -1.4330000E+001 +5.1390000E+004 /
PLOG / +1.0000000E+001 +4.9300000E+026 -4.6700000E+000 +3.4320000E+004 /
PLOG / +3.1600000E+001 +2.0600000E+033 -6.3800000E+000 +3.9520000E+004 /
PLOG / +1.0000000E+002 +1.3000000E+032 -5.9200000E+000 +4.0660000E+004 /
DUP
C2H3OO<=>CHOCHO+H +4.7200000E+020 -2.6900000E+000 +3.2320000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.1900000E+028 -6.0100000E+000 +2.8740000E+004 /
PLOG / +1.0000000E-001 +1.4000000E+025 -4.8000000E+000 +2.8940000E+004 /
PLOG / +3.1600000E-001 +2.9100000E+020 -3.2900000E+000 +2.7550000E+004 /
PLOG / +1.0000000E+000 +1.5800000E+019 -2.8200000E+000 +2.7620000E+004 /
PLOG / +3.1600000E+000 +1.9300000E+022 -3.5400000E+000 +2.9980000E+004 /
PLOG / +1.0000000E+001 +7.5100000E+029 -5.7500000E+000 +3.4490000E+004 /
PLOG / +3.1600000E+001 +7.1400000E+061 -1.6160000E+001 +4.3280000E+004 /
PLOG / +1.0000000E+002 +1.1400000E+019 -2.5600000E+000 +2.9670000E+004 /
DUP
C2H3OO<=>CH2CO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.1500000E+047 -1.2280000E+001 +7.5330000E+004 /
PLOG / +1.0000000E-001 +8.4300000E+009 -2.0600000E+000 +3.3720000E+004 /
PLOG / +3.1600000E-001 +6.0600000E+004 +1.7000000E-001 +3.4220000E+004 /
PLOG / +1.0000000E+000 +1.5100000E+019 -3.6100000E+000 +4.3060000E+004 /
PLOG / +3.1600000E+000 +2.1300000E+033 -7.3900000E+000 +5.1610000E+004 /
PLOG / +1.0000000E+001 +4.4400000E+036 -7.9900000E+000 +5.4680000E+004 /
PLOG / +3.1600000E+001 +1.1900000E+037 -7.8000000E+000 +5.6460000E+004 /
PLOG / +1.0000000E+002 +9.0800000E+035 -7.2100000E+000 +5.7550000E+004 /
DUP
C2H3OO<=>CH2CO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +2.3100000E+002 -7.3000000E-001 +2.5710000E+004 /
PLOG / +1.0000000E-001 +1.8300000E-023 +7.8400000E+000 +2.0190000E+004 /
PLOG / +3.1600000E-001 +3.8200000E+063 -2.0440000E+001 +4.3420000E+004 /
PLOG / +1.0000000E+000 +3.1800000E+027 -7.7600000E+000 +3.7230000E+004 /
PLOG / +3.1600000E+000 +2.3200000E-005 +3.4700000E+000 +3.1560000E+004 /
PLOG / +1.0000000E+001 +1.0600000E-001 +2.6400000E+000 +3.4160000E+004 /
PLOG / +3.1600000E+001 +5.6200000E+002 +1.7000000E+000 +3.6450000E+004 /
PLOG / +1.0000000E+002 +1.1100000E+007 +5.2000000E-001 +3.8670000E+004 /
DUP
C2H3OO<=>CH2O+HCO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +1.6600000E+174 -5.5520000E+001 +6.0320000E+004 /
PLOG / +1.0000000E-001 +9.0300000E+066 -1.7250000E+001 +4.8120000E+004 /
PLOG / +3.1600000E-001 +1.8200000E+043 -9.8700000E+000 +3.7960000E+004 /
PLOG / +1.0000000E+000 +8.6400000E+033 -6.8800000E+000 +3.4370000E+004 /
PLOG / +3.1600000E+000 +7.2900000E+171 -4.3530000E+001 +1.9190000E+005 /
PLOG / +1.0000000E+001 +1.0300000E+032 -6.0600000E+000 +3.5500000E+004 /
PLOG / +3.1600000E+001 +1.8500000E+034 -6.5700000E+000 +3.8510000E+004 /
PLOG / +1.0000000E+002 +5.7000000E+029 -5.1900000E+000 +3.6800000E+004 /
DUP
C2H3OO<=>CH2O+HCO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +2.2700000E+035 -7.9700000E+000 +3.1280000E+004 /
PLOG / +1.0000000E-001 +2.0800000E+026 -4.9600000E+000 +2.8780000E+004 /
PLOG / +3.1600000E-001 +1.4500000E+020 -3.0800000E+000 +2.6630000E+004 /
PLOG / +1.0000000E+000 +1.0600000E+130 -3.9380000E+001 +5.4700000E+004 /
PLOG / +3.1600000E+000 +2.3500000E+034 -6.8700000E+000 +3.5700000E+004 /
PLOG / +1.0000000E+001 +2.1800000E+175 -5.3780000E+001 +6.8500000E+004 /
PLOG / +3.1600000E+001 +1.0700000E+185 -5.4220000E+001 +8.8990000E+004 /
PLOG / +1.0000000E+002 +4.6800000E+002 +1.8100000E+000 +1.8100000E+004 /
DUP
C2H3OO=>CH2O+H+CO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +3.8800000E+174 -5.5520000E+001 +6.0320000E+004 /
PLOG / +1.0000000E-001 +2.1100000E+067 -1.7250000E+001 +4.8120000E+004 /
PLOG / +3.1600000E-001 +4.2600000E+043 -9.8700000E+000 +3.7960000E+004 /
PLOG / +1.0000000E+000 +2.0200000E+034 -6.8800000E+000 +3.4370000E+004 /
PLOG / +3.1600000E+000 +1.7000000E+172 -4.3530000E+001 +1.9190000E+005 /
PLOG / +1.0000000E+001 +2.4000000E+032 -6.0600000E+000 +3.5500000E+004 /
PLOG / +3.1600000E+001 +4.3200000E+034 -6.5700000E+000 +3.8510000E+004 /
PLOG / +1.0000000E+002 +1.3300000E+030 -5.1900000E+000 +3.6800000E+004 /
DUP
C2H3OO=>CH2O+H+CO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +5.2900000E+035 -7.9700000E+000 +3.1280000E+004 /
PLOG / +1.0000000E-001 +4.8500000E+026 -4.9600000E+000 +2.8780000E+004 /
PLOG / +3.1600000E-001 +3.3700000E+020 -3.0800000E+000 +2.6630000E+004 /
PLOG / +1.0000000E+000 +2.4600000E+130 -3.9380000E+001 +5.4700000E+004 /
PLOG / +3.1600000E+000 +5.4900000E+034 -6.8700000E+000 +3.5700000E+004 /
PLOG / +1.0000000E+001 +5.0900000E+175 -5.3780000E+001 +6.8500000E+004 /
PLOG / +3.1600000E+001 +2.4900000E+185 -5.4220000E+001 +8.8990000E+004 /
PLOG / +1.0000000E+002 +1.0900000E+003 +1.8100000E+000 +1.8100000E+004 /
DUP
C2H3OO<=>CO+CH3O +1.1600000E-001 +3.1600000E+000 +1.8420000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS.
PLOG / +1.0000000E-002 +5.2000000E+033 -7.9200000E+000 +3.1320000E+004 /
PLOG / +1.0000000E-001 +1.2600000E+098 -2.7090000E+001 +6.4060000E+004 /
PLOG / +3.1600000E-001 +1.8000000E+033 -7.2700000E+000 +3.3760000E+004 /
PLOG / +1.0000000E+000 +3.8300000E+033 -7.2000000E+000 +3.5100000E+004 /
PLOG / +3.1600000E+000 +1.2800000E+079 -1.9610000E+001 +7.4870000E+004 /
PLOG / +1.0000000E+001 +4.0700000E+032 -6.6200000E+000 +3.7210000E+004 /
PLOG / +3.1600000E+001 +6.8600000E+044 -1.0040000E+001 +4.7030000E+004 /
PLOG / +1.0000000E+002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
!PLOG/1.000E+02 -1.07E+04 1.33 15620.0/
DUP
C2H3OO<=>CO+CH3O +1.1600000E-001 +3.1600000E+000 +1.8420000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: !Refitted by Yang from 500K to 2000K, maximum error is 18.13%
PLOG / +1.0000000E-002 +2.3100000E+129 -4.1860000E+001 +4.5850000E+004 /
PLOG / +1.0000000E-001 +2.4200000E+028 -5.9900000E+000 +3.0540000E+004 /
PLOG / +3.1600000E-001 +8.6900000E-050 +1.6630000E+001 -3.9000000E+003 /
PLOG / +1.0000000E+000 +1.1900000E-039 +1.3610000E+001 -1.3170000E+003 /
PLOG / +3.1600000E+000 +8.8000000E+086 -2.3080000E+001 +6.1010000E+004 /
PLOG / +1.0000000E+001 +1.2700000E+003 +1.4400000E+000 +1.8660000E+004 /
PLOG / +3.1600000E+001 +1.9700000E+017 -2.2300000E+000 +2.8590000E+004 /
PLOG / +1.0000000E+002 +3.2500000E+004 +1.6940000E+000 +2.3327600E+004 /
!PLOG/1.000E+02 1.16E-07 4.81 12010.0/
DUP
!C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY?
!PLOG/1.000E-02 5.09E+33 -7.95 31290.0/
!PLOG/1.000E-01 1.21E+118 -33.13 73790.0/
!PLOG/3.160E-01 8.56E+32 -7.21 33550.0/
!PLOG/1.000E+00 3.27E+33 -7.22 34990.0/
!PLOG/3.160E+00 3.49E-79 25.01 -21020.0/
!PLOG/1.000E+01 8.16E+32 -6.76 37270.0/
!PLOG/3.160E+01 7.01E+37 -8.06 42200.0/
!PLOG/1.000E+02 -2.51E+03 1.41 14420.0/
!DUP
!C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY?
!PLOG/1.000E-02 4.20E+122 -39.75 43640.0/
!PLOG/1.000E-01 1.96E+29 -6.29 30920.0/
!PLOG/3.160E-01 5.10E-66 21.37 -11110.0/
!PLOG/1.000E+00 1.76E-47 15.85 -5283.0/
!PLOG/3.160E+00 3.82E+32 -6.8 35690.0/
!PLOG/1.000E+01 4.62E+00 2.1 17170.0/
!PLOG/3.160E+01 3.49E+14 -1.58 26470.0/
!PLOG/1.000E+02 4.05E-09 5.14 10480.0/
!DUP
CHOCHO+OH=>HCO+CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H3+H<=>C2H2+H2 +1.7000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:86TSA/ HAM !\COMMENT:
C2H3+H<=>H2CC+H2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:USC ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF USC MECH ESTIMATE?
C2H3+OH<=>C2H2+H2O +3.0110000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
C2H3+CH3<=>CH4+C2H2 +3.9200000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT:
C2H3+C2H3<=>C2H2+C2H4 +9.6000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C2H3
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C2H4
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H2
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H+H(+M)<=>C2H2(+M) 2.25E+13 0.32 0 !\AUTHOR: !\REF: FFCM-1 !\COMMENT:
LOW / +3.7500000E+033 -4.8000000E+000 +1.9000000E+003 / !LOW-PRESSURE-LIMIT
TROE / +6.4600000E-001 +1.3200000E+002 +1.3150000E+003 +5.5660000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
C2H2(+M)<=>H2CC(+M) +8.0000000E+014 -5.2000000E-001 +5.0750000E+004 !\AUTHOR: !\REF:99 LAS/ WA !\COMMENT:
LOW / +2.4500000E+015 -6.4000000E-001 +4.9700000E+004 / !LOW-PRESSURE-LIMIT
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C2H2+O<=>CH2+CO +7.3950000E+008 +1.2800000E+000 +2.4720000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT:
C2H2+O<=>HCCO+H +2.9580000E+009 +1.2800000E+000 +2.4720000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT:
C2H2+HO2<=>CH2CO+OH +6.0300000E+009 +0.0000000E+000 +7.9490000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT:
C2H2+HCO<=>C2H3+CO +1.0000000E+007 +2.0000000E+000 +6.0000000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC?
C2H2+CH2<=>C3H3+H +1.2000000E+013 +0.0000000E+000 +6.6200000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC?
C2H2+CH2(S)<=>C3H3+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC?
C2H2+HCCO<=>C3H3+CO +1.0000000E+011 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC?
H2CC+H<=>C2H2+H +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC?
H2CC+OH<=>CH2CO+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC?
H2CC+O2<=>HCO+HCO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C2H2+OH<=>C2H+H2O +2.6320000E+006 +2.1400000E+000 +1.7060000E+004 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT:
C2H2+OH<=>HCCOH+H +2.8000000E+005 +2.2800000E+000 +1.2420000E+004 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT:
PLOG / +1.0000000E-002 +2.8000000E+005 +2.2800000E+000 +1.2420000E+004 /
PLOG / +2.5000000E-002 +7.4670000E+005 +2.1600000E+000 +1.2550000E+004 /
PLOG / +1.0000000E-001 +1.7760000E+006 +2.0400000E+000 +1.2670000E+004 /
PLOG / +1.0000000E+000 +2.4150000E+006 +2.0000000E+000 +1.2710000E+004 /
PLOG / +1.0000000E+001 +3.2100000E+006 +1.9700000E+000 +1.2810000E+004 /
PLOG / +1.0000000E+002 +7.3470000E+006 +1.8900000E+000 +1.3600000E+004 /
C2H2+OH<=>CH2CO+H +1.5780000E+003 +2.5600000E+000 -8.4450000E+002 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT:
PLOG / +1.0000000E-002 +1.5780000E+003 +2.5600000E+000 -8.4450000E+002 /
PLOG / +2.5000000E-002 +1.5180000E+004 +2.2800000E+000 -2.9210000E+002 /
PLOG / +1.0000000E-001 +3.0170000E+005 +1.9200000E+000 +5.9810000E+002 /
PLOG / +1.0000000E+000 +7.5280000E+006 +1.5500000E+000 +2.1060000E+003 /
PLOG / +1.0000000E+001 +5.1010000E+006 +1.6500000E+000 +3.4000000E+003 /
PLOG / +1.0000000E+002 +1.4570000E+004 +2.4500000E+000 +4.4770000E+003 /
C2H2+OH<=>CH3+CO +4.7570000E+005 +1.6800000E+000 -3.2980000E+002 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT:
PLOG / +1.0000000E-002 +4.7570000E+005 +1.6800000E+000 -3.2980000E+002 /
PLOG / +2.5000000E-002 +4.3720000E+006 +1.4000000E+000 +2.2650000E+002 /
PLOG / +1.0000000E-001 +7.6480000E+007 +1.0500000E+000 +1.1150000E+003 /
PLOG / +1.0000000E+000 +1.2770000E+009 +7.3000000E-001 +2.5790000E+003 /
PLOG / +1.0000000E+001 +4.3120000E+008 +9.2000000E-001 +3.7360000E+003 /
PLOG / +1.0000000E+002 +8.2500000E+005 +1.7700000E+000 +4.6970000E+003 /
C2H2+OH<=>C2H2OH +3.9130000E+032 -7.1260000E+000 +5.8240000E+003 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT:
PLOG / +1.0000000E-002 +3.9130000E+032 -7.1260000E+000 +5.8240000E+003 /
PLOG / +2.5000000E-002 +1.0670000E+032 -6.8470000E+000 +5.5080000E+003 /
PLOG / +1.0000000E-001 +1.6460000E+032 -6.7170000E+000 +5.8220000E+003 /
PLOG / +1.0000000E+000 +1.3870000E+031 -6.0870000E+000 +6.3480000E+003 /
PLOG / +1.0000000E+001 +2.8920000E+029 -5.2880000E+000 +7.0550000E+003 /
PLOG / +1.0000000E+002 +1.3670000E+025 -3.7540000E+000 +6.5430000E+003 /
H+HCCOH<=>H+CH2CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 2.11 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C2H
!===========================================================================================================
C2H+O2<=>CO2+CHV +2.1700000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 !\COMMENT:
C2H+O2<=>HCO+CO +5.0000000E+013 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF:GRI !\COMMENT:
C2H+O<=>CO+CHV +6.2000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:OHV KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT:
C2H+O<=>CO+CH +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT:
C2H+H2<=>H+C2H2 +4.9000000E+005 +2.5000000E+000 +5.6000000E+002 !\AUTHOR: !\REF:GRI !\COMMENT:
C2H+OH<=>H+HCCO +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C2H
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: C2H2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3CHO
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3CHO(+M)<=>CH3+HCO(+M) +2.4500000E+022 -1.7400000E+000 +8.6355000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT:
LOW / +1.0300000E+059 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT
TROE / +2.4900000E-003 +7.1810000E+002 +6.0890000E+000 +3.7800000E+003 / !TROE PARAMETERS
CH3CHO(+M)<=>CH4+CO(+M) +2.7200000E+021 -1.7400000E+000 +8.6355000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT:
LOW / +1.1440000E+058 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT
TROE / +2.4900000E-003 +7.1810000E+002 +6.0890000E+000 +3.7800000E+003 / !TROE PARAMETERS
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH3CHO+O2<=>CH3CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT:
CH3CHO+O<=>CH3CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA?
CH3CHO+H<=>CH3CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT:
CH3CHO+OH<=>CH3CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:JUAN LI'S PHD THESIS !\COMMENT: WARNING: UNPUBLISHED RESULTS?
CH3CHO+HO2<=>CH3CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: !\COMMENT:
CH3CHO+CH3<=>CH3CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167?74 !\COMMENT:
CH3CHO+CH3O2<=>CH3CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT:
CH3CHO+CH3CO3<=>CH3CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: WARNING: WHY IS THIS RATE CONSTANT SAME AS ABOVE?
CH3CHO+H<=>CH2CHO+H2 +2.7200000E+003 +3.1000000E+000 +5.2100000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT:
CH3CHO+OH<=>CH2CHO+H2O +1.7200000E+005 +2.4000000E+000 +8.1500000E+002 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
CH3CHO+OH<=>CH3+HOCHO +3.0000000E+015 -1.0760000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \CH3CO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
CH3CO(+M)<=>CH3+CO(+M) +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT:
LOW / +5.6500000E+018 -9.7000000E-001 +1.4600000E+004 / !LOW-PRESSURE-LIMIT
TROE / +6.2900000E-001 +8.7300000E+009 +5.5200000E+000 +7.6000000E+007 / !TROE PARAMETERS
CH3CO(+M)<=>CH2CO+H(+M) +9.4130000E+007 +1.9170000E+000 +4.4987200E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781
LOW / +1.5160000E+051 -1.0270000E+001 +5.5390000E+004 / !LOW-PRESSURE-LIMIT
TROE / +6.0090000E-001 +8.1030000E+009 +6.6770000E+002 +5.0000000E+009 / !TROE PARAMETERS
!\COMMENT: DEFINED IN THE REVERSE FROM SJK, P DEPENDENCE FROM CHEMDIS, IMPORTANT FOR ACETONE FLAME SPEEDS WARNING: IF PRESSURE DEPENDENCIES FROM BOTH PATHWAYS ARE NOT FROM SINGLE CALCULATION THEN P-DEPENDENCY MAY BE WRONG
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH3CO+H<=>CH2CO+H2 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE
CH3CO+O<=>CH2CO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE
CH3CO+CH3<=>CH2CO+CH4 +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
CH3CO+O2<=>CH3CO3 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT:
CH3CO3+HO2<=>CH3CO3H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
H2O2+CH3CO3<=>HO2+CH3CO3H +2.4100000E+012 +0.0000000E+000 +9.9360000E+003 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
CH4+CH3CO3<=>CH3+CH3CO3H +1.8100000E+011 +0.0000000E+000 +1.8480000E+004 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING: HAS RATE CONSTANT BEEN ALTERED? BY OW MUCH?
!===========================================================================================================
!\ENDSUBSPECIES: \CH3CO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \C2H3OH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H3OH<=>CH3CHO +7.4200000E+046 -1.0560000E+001 +6.7420000E+004 !\AUTHOR: !\REF:CHANGED PRODUCTS FROM CH3+HCO !\COMMENT:
PLOG / +1.0000000E-001 +7.4200000E+046 -1.0560000E+001 +6.7420000E+004 /
PLOG / +1.0000000E+000 +4.4200000E+042 -9.0900000E+000 +6.7069200E+004 /
PLOG / +1.0000000E+002 +2.9000000E+027 -4.3500000E+000 +6.1612900E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H3OH+O2<=>CH2CHO+HO2 +5.3100000E+011 +2.1000000E-001 +3.9830000E+004 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE?
C2H3OH+O<=>CH2CHO+OH +1.8750000E+006 +1.9000000E+000 -8.6000000E+002 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE?
C2H3OH+H<=>CH2CHO+H2 +1.4800000E+003 +3.0770000E+000 +7.2200000E+003 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION
C2H3OH+OH<=>CH2CHO+H2O +3.3300000E+009 +1.1000000E+000 +5.4050000E+002 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE?
C2H3OH+CH3<=>CH2CHO+CH4 +2.0300000E-008 +5.9000000E+000 +1.0520000E+003 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE?
C2H3OH+CH3O2<=>CH2CHO+CH3O2H +3.4000000E+003 +2.5000000E+000 +8.9220000E+003 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE?
C2H3OH+H<=>C2H2OH+H2 +2.4700000E+007 +2.0300000E+000 +1.5200000E+004 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C2H3OH+H<=>PC2H4OH +3.0100000E+008 +1.5770000E+000 +3.6700000E+003 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION
C2H3OH+HO2<=>CH3CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C2H3OH
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: CH2CHO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
CH2CHO(+M)<=>CH2CO+H(+M) +1.4300000E+015 -1.5000000E-001 +4.5600000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT:
LOW / +6.0000000E+029 -3.8000000E+000 +4.3423900E+004 / !LOW-PRESSURE-LIMIT
TROE / +9.8500000E-001 +3.9300000E+002 +9.8000000E+009 +5.0000000E+009 / !TROE PARAMETERS
CH2CHO(+M)<=>CH3+CO(+M) +2.9300000E+012 +2.9000000E-001 +4.0300000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT:
LOW / +9.5200000E+033 -5.0700000E+000 +4.1300000E+004 / !LOW-PRESSURE-LIMIT
TROE / +7.1300000E-017 +1.1500000E+003 +4.9900000E+009 +1.7900000E+009 / !TROE PARAMETERS
!===========================================================================================================
!\ENDSUBSPECIES: \CH2CHO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CH3CO3H
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3CO3H<=>CH3CO2+OH +5.0100000E+014 +0.0000000E+000 +4.0150000E+004 !\AUTHOR: !\REF:SAHETCHIAN ET AL. 1992 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH3CO3+CH2O<=>CH3CO3H+HCO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION?
CH3CO3+C2H6<=>CH3CO3H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
CH3CO2+M<=>CH3+CO2+M +4.4000000E+015 +0.0000000E+000 +1.0500000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3CO<=>CH3+CO !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
CH2CHO+O2<=>O2CH2CHO +1.5800000E+077 -2.1900000E+001 +1.9350000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +1.5800000E+077 -2.1900000E+001 +1.9350000E+004 /
PLOG / +1.0000000E-001 +3.8800000E+069 -1.8840000E+001 +1.9240000E+004 /
PLOG / +1.0000000E+000 +7.8000000E+059 -1.5400000E+001 +1.7650000E+004 /
PLOG / +1.0000000E+001 +3.0500000E+050 -1.2200000E+001 +1.5630000E+004 /
CH2CHO+O2<=>CH2CO+HO2 +1.8800000E+005 +2.3700000E+000 +2.3730000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +1.8800000E+005 +2.3700000E+000 +2.3730000E+004 /
PLOG / +1.0000000E-001 +1.8800000E+005 +2.3700000E+000 +2.7370000E+004 /
PLOG / +1.0000000E+000 +2.5100000E+005 +2.3300000E+000 +2.3800000E+004 /
PLOG / +1.0000000E+001 +7.0500000E+007 +1.6300000E+000 +2.5290000E+004 /
CH2CHO+O2=>CH2O+CO+OH +2.6800000E+017 -1.8400000E+000 +6.5300000E+003 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +2.6800000E+017 -1.8400000E+000 +6.5300000E+003 /
PLOG / +1.0000000E-001 +1.5200000E+020 -2.5800000E+000 +8.9800000E+003 /
PLOG / +1.0000000E+000 +1.6500000E+019 -2.2200000E+000 +1.0340000E+004 /
PLOG / +1.0000000E+001 +8.9530000E+013 -6.0000000E-001 +1.0120000E+004 /
CH2CHO+O2<=>HO2CH2CO +3.6400000E+065 -2.1870000E+001 +1.9020000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +3.6400000E+065 -2.1870000E+001 +1.9020000E+004 /
PLOG / +1.0000000E-001 +3.6400000E+058 -1.9000000E+001 +1.9090000E+004 /
PLOG / +1.0000000E+000 +6.6500000E+048 -1.5550000E+001 +1.7460000E+004 /
PLOG / +1.0000000E+001 +4.8000000E+038 -1.2140000E+001 +1.4960000E+004 /
O2CH2CHO<=>HO2CH2CO +8.2700000E+030 -6.6500000E+000 +2.4500000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +8.2700000E+030 -6.6500000E+000 +2.4500000E+004 /
PLOG / +1.0000000E-001 +1.7300000E+026 -4.9900000E+000 +2.3760000E+004 /
PLOG / +1.0000000E+000 +9.0300000E+019 -2.9200000E+000 +2.2170000E+004 /
PLOG / +1.0000000E+001 +1.4300000E+016 -1.6700000E+000 +2.1210000E+004 /
O2CH2CHO<=>CH2CO+HO2 +2.0500000E+040 -1.3310000E+001 +5.2150000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +2.0500000E+040 -1.3310000E+001 +5.2150000E+004 /
PLOG / +1.0000000E-001 +5.7200000E+045 -1.4000000E+001 +5.2200000E+004 /
PLOG / +1.0000000E+000 +4.1600000E+055 -1.5760000E+001 +5.5080000E+004 /
PLOG / +1.0000000E+001 +1.1200000E+061 -1.6040000E+001 +6.0010000E+004 /
HO2CH2CO=>CO+CH2O+OH +2.3600000E+017 -2.9500000E+000 +8.1000000E+003 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +2.3600000E+017 -2.9500000E+000 +8.1000000E+003 /
PLOG / +1.0000000E-001 +2.3800000E+018 -2.9500000E+000 +8.1000000E+003 /
PLOG / +1.0000000E+000 +2.5100000E+019 -2.9500000E+000 +8.1100000E+003 /
PLOG / +1.0000000E+001 +4.1600000E+020 -3.0200000E+000 +8.2400000E+003 /
HO2CH2CO<=>CH2CO+HO2 +1.1200000E+007 -3.7600000E+000 +2.1680000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT:
PLOG / +1.0000000E-002 +1.1200000E+007 -3.7600000E+000 +2.1680000E+004 /
PLOG / +1.0000000E-001 +1.1000000E+008 -3.7600000E+000 +2.1680000E+004 /
PLOG / +1.0000000E+000 +9.2000000E+008 -3.7300000E+000 +2.1630000E+004 /
PLOG / +1.0000000E+001 +2.0900000E+009 -3.5500000E+000 +2.1220000E+004 /
!===========================================================================================================
!\ENDSUBSPECIES: \CH3CO3H
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH3CHO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH2CO
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
CH2+CO(+M)<=>CH2CO(+M) +8.1000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
LOW / +2.6900000E+033 -5.1100000E+000 +7.0950000E+003 / !LOW-PRESSURE-LIMIT
TROE / +5.9070000E-001 +2.7500000E+002 +1.2260000E+003 +5.1850000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH2CO+H<=>HCCO+H2 +1.4010000E+015 -1.7100000E-001 +8.7832000E+003 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM
CH2CO+O<=>HCCO+OH +1.0000000E+013 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE?
CH2CO+OH<=>HCCO+H2O +1.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
CH2CO+H<=>CH3+CO +7.7040000E+013 -1.7100000E-001 +4.1832000E+003 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM
CH+CH2O<=>H+CH2CO +9.4600000E+013 +0.0000000E+000 -5.1500000E+002 !\AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR
CH2CO+O<=>CH2+CO2 +1.7500000E+012 +0.0000000E+000 +1.3500000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
CH2CO+OH<=>CH2OH+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. !\COMMENT:
CH2CO+CH2(S)<=>C2H4+CO +1.6000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT
CH2CO+CH3<=>C2H5+CO +4.7690000E+004 +2.3120000E+000 +9.4680000E+003 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
HCCO+OH=>H2+CO+CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT
HCCO+O=>H+CO+CO +8.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT
!===========================================================================================================
!\SUBSPECIES: \HCCO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
CH+CO+M<=>HCCO+M +7.5700000E+022 -1.9000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
HCCO+H<=>CH2(S)+CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT:
HCCO+O2=>OH+CO+CO +1.9100000E+011 -2.0000000E-002 +1.0200000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE?
HCCO+O2=>CO2+CO+H +4.7800000E+012 -1.4200000E-001 +1.1500000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE?
CH+HCCO<=>CO+C2H2 +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
!===========================================================================================================
!\ENDSUBSPECIES: \HCCO
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH2CO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H5OH
!\MECHCOMMENTS:
!\MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H5OH<=>C2H4+H2O +3.4100000E+059 -1.4200000E+001 +8.3672600E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
PLOG / +1.0000000E-003 +3.4100000E+059 -1.4200000E+001 +8.3672600E+004 /
PLOG / +1.0000000E-002 +2.6200000E+057 -1.3300000E+001 +8.5262200E+004 /
PLOG / +1.0000000E-001 +1.6500000E+052 -1.1500000E+001 +8.4745600E+004 /
PLOG / +1.0000000E+000 +5.2300000E+043 -8.9000000E+000 +8.1506700E+004 /
PLOG / +1.0000000E+001 +4.5900000E+032 -5.6000000E+000 +7.6062400E+004 /
PLOG / +1.0000000E+002 +3.8400000E+020 -2.0600000E+000 +6.9465500E+004 /
C2H5OH<=>CH3+CH2OH +1.2000000E+054 -1.2900000E+001 +1.0000570E+005 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
PLOG / +1.0000000E-003 +1.2000000E+054 -1.2900000E+001 +1.0000570E+005 /
PLOG / +1.0000000E-002 +5.1800000E+059 -1.4000000E+001 +9.9906400E+004 /
PLOG / +1.0000000E-001 +1.6200000E+066 -1.5300000E+001 +1.0539050E+005 /
PLOG / +1.0000000E+000 +5.5500000E+064 -1.4500000E+001 +1.0618300E+005 /
PLOG / +1.0000000E+001 +1.5500000E+058 -1.2300000E+001 +1.0576800E+005 /
PLOG / +1.0000000E+002 +1.7800000E+047 -8.9600000E+000 +1.0105880E+005 /
C2H5OH<=>C2H5+OH +8.1000000E+046 -1.1300000E+001 +1.1105340E+005 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
PLOG / +1.0000000E-003 +8.1000000E+046 -1.1300000E+001 +1.1105340E+005 /
PLOG / +1.0000000E-002 +1.8600000E+056 -1.3500000E+001 +1.0723840E+005 /
PLOG / +1.0000000E-001 +4.6500000E+063 -1.5000000E+001 +1.0962280E+005 /
PLOG / +1.0000000E+000 +4.4600000E+065 -1.4900000E+001 +1.1234500E+005 /
PLOG / +1.0000000E+001 +2.7900000E+061 -1.3400000E+001 +1.1308020E+005 /
PLOG / +1.0000000E+002 +6.1700000E+051 -1.0300000E+001 +1.0994070E+005 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H5OH+O<=>C2H5O+OH +1.4600000E-003 +4.7300000E+000 +1.7270000E+003 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT:
C2H5OH+OH<=>C2H5O+H2O +5.8100000E-003 +4.2800000E+000 -3.5600000E+003 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor
C2H5OH+H<=>C2H5O+H2 +9.4500000E+002 +3.1400000E+000 +8.7011000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
C2H5OH+HO2<=>C2H5O+H2O2 +6.4700000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT?
C2H5OH+CH3<=>C2H5O+CH4 +2.0350000E+000 +3.5700000E+000 +7.7210000E+003 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT:
C2H5OH+CH3O2<=>C2H5O+CH3O2H +3.2360000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT:
C2H5OH+C2H5<=>PC2H4OH+C2H6 +5.0000000E+010 +0.0000000E+000 +1.3400000E+004 !\AUTHOR: !\REF:1/ 2 OF C4H10+C2H5 !\COMMENT: WARNING: POOR ANALOGY?
C2H5OH+O2<=>SC2H4OH+HO2 +1.5000000E+013 +0.0000000E+000 +5.0150000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
C2H5OH+O<=>SC2H4OH+OH +1.4500000E+005 +2.4700000E+000 +8.7600000E+002 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT:
C2H5OH+H<=>SC2H4OH+H2 +8.7900000E+004 +2.6800000E+000 +2.9100000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
C2H5OH+OH<=>SC2H4OH+H2O +7.5200000E+004 +2.4900000E+000 -1.4741000E+003 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor
C2H5OH+HO2<=>SC2H4OH+H2O2 +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT?
C2H5OH+CH3<=>SC2H4OH+CH4 +1.9930000E+001 +3.3700000E+000 +7.6340000E+003 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT:
C2H5OH+CH3O2<=>SC2H4OH+CH3O2H +1.2250000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT:
C2H5OH+C2H5<=>SC2H4OH+C2H6 +5.0000000E+010 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
C2H5OH+O2<=>PC2H4OH+HO2 +2.0000000E+013 +0.0000000E+000 +5.2800000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
C2H5OH+O<=>PC2H4OH+OH +9.6900000E+002 +3.2300000E+000 +4.6580000E+003 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT:
C2H5OH+H<=>PC2H4OH+H2 +5.3100000E+004 +2.8100000E+000 +7.4900000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT:
C2H5OH+OH<=>PC2H4OH+H2O +3.7600000E+003 +2.7800000E+000 -1.8102000E+003 !\AUTHOR: !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow re
C2H5OH+HO2<=>PC2H4OH+H2O2 +3.9860000E-002 +4.3000000E+000 +1.5333000E+004 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT?
C2H5OH+CH3<=>PC2H4OH+CH4 +3.3000000E+002 +3.3000000E+000 +1.2290000E+004 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT:
C2H5OH+CH3O2<=>PC2H4OH+CH3O2H +1.9950000E-002 +4.3000000E+000 +1.5333000E+004 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
SC2H4OH<=>CH3CHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER?
PLOG / +1.0000000E-003 +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 /
PLOG / +1.0000000E-002 +3.2900000E+056 -1.4120000E+001 +4.8129000E+004 /
PLOG / +1.0000000E-001 +8.5800000E+057 -1.4160000E+001 +5.0743000E+004 /
PLOG / +1.0000000E+000 +5.3600000E+055 -1.3150000E+001 +5.1886000E+004 /
PLOG / +1.0000000E+001 +1.6600000E+048 -1.0640000E+001 +5.0297000E+004 /
PLOG / +2.0000000E+001 +8.2600000E+044 -9.5900000E+000 +4.9218000E+004 /
PLOG / +5.0000000E+001 +1.0100000E+040 -8.0600000E+000 +4.7439000E+004 /
PLOG / +1.0000000E+002 +1.1000000E+036 -6.8400000E+000 +4.5899000E+004 /
SC2H4OH<=>C2H3OH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER?
PLOG / +1.0000000E-003 +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 /
PLOG / +1.0000000E-002 +1.2100000E+051 -1.2550000E+001 +4.7240000E+004 /
PLOG / +1.0000000E-001 +2.8700000E+054 -1.3150000E+001 +5.0702000E+004 /
PLOG / +1.0000000E+000 +3.7900000E+053 -1.2510000E+001 +5.2560000E+004 /
PLOG / +1.0000000E+001 +6.3300000E+046 -1.0200000E+001 +5.1441000E+004 /
PLOG / +2.0000000E+001 +3.8700000E+043 -9.1700000E+000 +5.0440000E+004 /
PLOG / +5.0000000E+001 +5.0800000E+038 -7.6500000E+000 +4.8713000E+004 /
PLOG / +1.0000000E+002 +5.1200000E+034 -6.4100000E+000 +4.7182000E+004 /
SC2H4OH<=>C2H5O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER?
PLOG / +1.0000000E-003 +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 /
PLOG / +1.0000000E-002 +2.5400000E+049 -1.2370000E+001 +4.6445000E+004 /
PLOG / +1.0000000E-001 +1.6500000E+054 -1.3400000E+001 +5.0330000E+004 /
PLOG / +1.0000000E+000 +1.8100000E+055 -1.3310000E+001 +5.3132000E+004 /
PLOG / +1.0000000E+001 +4.5800000E+049 -1.1320000E+001 +5.2714000E+004 /
PLOG / +2.0000000E+001 +4.1100000E+046 -1.0330000E+001 +5.1834000E+004 /
PLOG / +5.0000000E+001 +6.6800000E+041 -8.8300000E+000 +5.0202000E+004 /
PLOG / +1.0000000E+002 +6.5400000E+037 -7.5800000E+000 +4.8697000E+004 /
SC2H4OH<=>PC2H4OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER?
PLOG / +1.0000000E-003 +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 /
PLOG / +1.0000000E-002 +3.5600000E+037 -8.8900000E+000 +5.1114000E+004 /
PLOG / +1.0000000E-001 +4.1400000E+039 -9.1900000E+000 +5.1912000E+004 /
PLOG / +1.0000000E+000 +5.8200000E+044 -1.0340000E+001 +5.5296000E+004 /
PLOG / +1.0000000E+001 +4.2600000E+048 -1.1060000E+001 +5.9458000E+004 /
PLOG / +2.0000000E+001 +8.8400000E+047 -1.0740000E+001 +5.9901000E+004 /
PLOG / +5.0000000E+001 +2.2300000E+045 -9.8400000E+000 +5.9604000E+004 /
PLOG / +1.0000000E+002 +1.7000000E+042 -8.8300000E+000 +5.8737000E+004 /
CH3+CH2O<=>C2H5O +3.0000000E+011 +0.0000000E+000 +6.3360000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
CH3CHO+H<=>C2H5O +4.6100000E+007 +1.7100000E+000 +7.0900000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
C2H5O+O2<=>CH3CHO+HO2 +4.2800000E+010 +0.0000000E+000 +1.0970000E+003 !\AUTHOR: !\REF: HARTMANN ET AL. 1990 !\COMMENT:
O2C2H4OH<=>PC2H4OH+O2 +3.9000000E+016 -1.0000000E+000 +3.0000000E+004 !\AUTHOR: !\REF:BASED ON C3H6OH+O2 REACTION !\COMMENT:
O2C2H4OH=>OH+CH2O+CH2O +1.2500000E+011 +0.0000000E+000 +1.8900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
SC2H4OH+O2<=>CH3CHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT:
PLOG / +1.0000000E-002 +5.2600000E+017 -1.6370000E+000 +8.3800000E+002 /
PLOG / +1.0000000E-001 +5.2600000E+017 -1.6370000E+000 +8.3800000E+002 /
PLOG / +1.0000000E+000 +5.2800000E+017 -1.6380000E+000 +8.3900000E+002 /
PLOG / +1.0000000E+001 +1.5400000E+018 -1.7710000E+000 +1.1200000E+003 /
PLOG / +1.0000000E+002 +3.7800000E+020 -2.4290000E+000 +3.0900000E+003 /
SC2H4OH+O2<=>C2H3OH+HO2 +5.5120000E+003 +2.4950000E+000 -4.1400000E+002 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT:
PLOG / +1.0000000E-002 +5.1200000E+002 +2.4960000E+000 -4.1400000E+002 /
PLOG / +1.0000000E-001 +5.3300000E+002 +2.4900000E+000 -4.0200000E+002 /
PLOG / +1.0000000E+000 +7.6200000E+002 +2.4460000E+000 -2.9600000E+002 /
PLOG / +1.0000000E+001 +8.9200000E+003 +2.1460000E+000 +4.7000000E+002 /
PLOG / +1.0000000E+002 +4.3800000E+005 +1.6990000E+000 +2.3300000E+003 /
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: C2H5OH
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3OCH3
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3OCH3(+M)<=>CH3+CH3O(+M) +2.3300000E+019 -6.6100000E-001 +8.4139000E+004 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, ET AL. COMBUSTION AND FLAME, 158 (2011) 61
LOW / +1.7200000E+059 -1.1400000E+001 +9.3295600E+004 / !LOW-PRESSURE-LIMIT
TROE / +1.0000000E+000 +1.0000000E-030 +8.8000000E+002 / !TROE PARAMETERS
H2 / 3.000 / CO / 2.250 / CO2 / 3.000 / N2 / 1.500 / H2O / 9.000 / CH3OCH3 / 5.000 / CH4 / 3.000 / C2H6 / 4.500 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH3OCH3+OH<=>CH3OCH2+H2O +9.3500000E+005 +2.2900000E+000 -7.8070000E+002 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH3+H<=>CH3OCH2+H2 +7.7210000E+006 +2.0900000E+000 +3.3840000E+003 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE?
CH3OCH3+O<=>CH3OCH2+OH +7.7500000E+008 +1.3600000E+000 +2.2500000E+003 !\AUTHOR: !\REF:CURRAN 08 NIST FIT !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DA
CH3OCH3+HO2<=>CH3OCH2+H2O2 +3.1700000E-003 +4.6400000E+000 +1.0556000E+004 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT:
CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H +1.2680000E-003 +4.6400000E+000 +1.0556000E+004 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT:
CH3OCH3+CH3<=>CH3OCH2+CH4 +7.0200000E+000 +3.7800000E+000 +9.6871000E+003 !\AUTHOR: !\REF:R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 7287-7292. !\COMMENT: (A-FACTOR - 3.0)
CH3OCH3+O2<=>CH3OCH2+HO2 +4.1000000E+013 +0.0000000E+000 +4.4910000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH3+CH3O<=>CH3OCH2+CH3OH +6.0200000E+011 +0.0000000E+000 +4.0740000E+003 !\AUTHOR: !\REF:ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H +5.0000000E+012 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO +4.4250000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH3+OCHO<=>CH3OCH2+HOCHO +1.0000000E+013 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH3OCH2+CH3O<=>CH3OCH3+CH2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH2+CH2O<=>CH3OCH3+HCO +5.4900000E+003 +2.8000000E+000 +5.8620000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO +1.2600000E+012 +0.0000000E+000 +8.4990000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
CH3OCH2<=>CH3+CH2O +8.0300000E+012 +4.4028400E-001 +2.6490700E+004 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: KPS: RRKM/ME @ CBS-QB3.
PLOG / +1.0000000E-002 +7.4940000E+023 -4.5152000E+000 +2.5236100E+004 /
PLOG / +1.0000000E-001 +6.9210000E+028 -5.7271000E+000 +2.7494900E+004 /
PLOG / +1.0000000E+000 +4.2290000E+029 -5.6103000E+000 +2.8898300E+004 /
PLOG / +1.0000000E+001 +6.6080000E+027 -4.7073000E+000 +2.9735200E+004 /
PLOG / +1.0000000E+002 +2.6590000E+029 -4.9358000E+000 +3.1785500E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
CH3OCH2+O2<=>CH3OCH2O2 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +1.1200000E+018 -3.3700000E+000 -4.2940000E+003 /
PLOG / +1.0000000E-002 +1.3300000E+021 -3.9500000E+000 -2.6150000E+003 /
PLOG / +1.0000000E+000 +1.1300000E+028 -5.2400000E+000 +4.0880000E+003 /
PLOG / +2.0000000E+000 +3.9100000E+027 -5.0000000E+000 +4.5120000E+003 /
PLOG / +1.0000000E+001 +2.7500000E+024 -3.8700000E+000 +4.2900000E+003 /
PLOG / +2.0000000E+001 +2.9700000E+022 -3.2300000E+000 +3.7810000E+003 /
PLOG / +5.0000000E+001 +5.1900000E+019 -2.3500000E+000 +2.9080000E+003 /
PLOG / +1.0000000E+002 +5.4300000E+017 -1.7300000E+000 +2.2100000E+003 /
CH3OCH2+O2<=>CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +5.0800000E+020 -4.3900000E+000 +4.6900000E+002 /
PLOG / +1.0000000E-002 +5.4700000E+023 -4.9600000E+000 +2.1830000E+003 /
PLOG / +1.0000000E+000 +2.8100000E+028 -5.6300000E+000 +7.8480000E+003 /
PLOG / +2.0000000E+000 +5.1900000E+027 -5.3300000E+000 +8.1440000E+003 /
PLOG / +1.0000000E+001 +9.6700000E+024 -4.3600000E+000 +8.4170000E+003 /
PLOG / +2.0000000E+001 +4.0800000E+023 -3.9000000E+000 +8.4940000E+003 /
PLOG / +5.0000000E+001 +5.0800000E+021 -3.2800000E+000 +8.5850000E+003 /
PLOG / +1.0000000E+002 +1.6200000E+020 -2.8100000E+000 +8.6190000E+003 /
CH3OCH2+O2=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +8.0100000E+021 -3.1800000E+000 +3.0670000E+003 /
PLOG / +1.0000000E-002 +1.7300000E+023 -3.5500000E+000 +4.0500000E+003 /
PLOG / +1.0000000E+000 +2.0400000E+031 -5.7600000E+000 +1.1594000E+004 /
PLOG / +2.0000000E+000 +5.9900000E+031 -5.8700000E+000 +1.2710000E+004 /
PLOG / +1.0000000E+001 +9.3900000E+030 -5.5900000E+000 +1.4517000E+004 /
PLOG / +2.0000000E+001 +1.0900000E+030 -5.3000000E+000 +1.5051000E+004 /
PLOG / +5.0000000E+001 +3.5800000E+028 -4.8800000E+000 +1.5664000E+004 /
PLOG / +1.0000000E+002 +2.4100000E+027 -4.5500000E+000 +1.6107000E+004 /
CH3OCH2O2<=>CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +1.9400000E+029 -6.9900000E+000 +2.2446000E+004 /
PLOG / +1.0000000E-002 +4.0700000E+027 -6.1600000E+000 +2.1619000E+004 /
PLOG / +1.0000000E+000 +2.5200000E+025 -4.7600000E+000 +2.2691000E+004 /
PLOG / +2.0000000E+000 +5.9700000E+024 -4.4800000E+000 +2.2868000E+004 /
PLOG / +1.0000000E+001 +4.4400000E+021 -3.3800000E+000 +2.2386000E+004 /
PLOG / +2.0000000E+001 +4.5200000E+019 -2.7400000E+000 +2.1803000E+004 /
PLOG / +5.0000000E+001 +5.7200000E+016 -1.8200000E+000 +2.0829000E+004 /
PLOG / +1.0000000E+002 +3.7000000E+014 -1.1300000E+000 +2.0034000E+004 /
CH3OCH2O2=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +2.0600000E+036 -8.3200000E+000 +3.3415000E+004 /
PLOG / +1.0000000E-002 +2.0700000E+039 -8.8600000E+000 +3.5842000E+004 /
PLOG / +1.0000000E+000 +1.1200000E+040 -8.4200000E+000 +3.9835000E+004 /
PLOG / +2.0000000E+000 +9.7200000E+038 -8.0400000E+000 +3.9923000E+004 /
PLOG / +1.0000000E+001 +6.2800000E+035 -6.9700000E+000 +3.9900000E+004 /
PLOG / +2.0000000E+001 +1.6000000E+034 -6.4600000E+000 +3.9850000E+004 /
PLOG / +5.0000000E+001 +8.3200000E+031 -5.7500000E+000 +3.9719000E+004 /
PLOG / +1.0000000E+002 +1.2200000E+030 -5.2000000E+000 +3.9549000E+004 /
CH2OCH2O2H=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +1.6600000E+023 -4.5300000E+000 +2.2243000E+004 /
PLOG / +1.0000000E-002 +5.3000000E+025 -4.9300000E+000 +2.4158000E+004 /
PLOG / +1.0000000E+000 +7.8100000E+022 -3.5000000E+000 +2.3156000E+004 /
PLOG / +2.0000000E+000 +4.9800000E+022 -3.3500000E+000 +2.3062000E+004 /
PLOG / +1.0000000E+001 +8.4600000E+022 -3.2200000E+000 +2.3559000E+004 /
PLOG / +2.0000000E+001 +9.0900000E+022 -3.1400000E+000 +2.3899000E+004 /
PLOG / +5.0000000E+001 +4.5900000E+022 -2.9400000E+000 +2.4262000E+004 /
PLOG / +1.0000000E+002 +1.4000000E+022 -2.7200000E+000 +2.4407000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_O2 \A \N \EA
!___________________________________________________________________________________________________________
CH2OCH2O2H+O2<=>O2CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +9.4200000E+012 -1.6800000E+000 -4.9980000E+003 /
PLOG / +1.0000000E-002 +8.1600000E+016 -2.5000000E+000 -2.7530000E+003 /
PLOG / +1.0000000E+000 +1.0600000E+022 -3.3000000E+000 +3.3890000E+003 /
PLOG / +2.0000000E+000 +3.4800000E+020 -2.7900000E+000 +3.1310000E+003 /
PLOG / +1.0000000E+001 +2.8600000E+016 -1.4800000E+000 +1.8730000E+003 /
PLOG / +2.0000000E+001 +8.5500000E+014 -1.0100000E+000 +1.3120000E+003 /
PLOG / +5.0000000E+001 +2.6800000E+013 -5.4000000E-001 +7.2700000E+002 /
PLOG / +1.0000000E+002 +4.8700000E+012 -3.2000000E-001 +4.2800000E+002 /
CH2OCH2O2H+O2<=>HO2CH2OCHO+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +5.9000000E+020 -2.8800000E+000 +3.2340000E+003 /
PLOG / +1.0000000E-002 +2.0600000E+023 -3.5900000E+000 +5.1160000E+003 /
PLOG / +1.0000000E+000 +4.4500000E+029 -5.2900000E+000 +1.2791000E+004 /
PLOG / +2.0000000E+000 +2.4400000E+028 -4.9200000E+000 +1.2891000E+004 /
PLOG / +1.0000000E+001 +9.4200000E+023 -3.6800000E+000 +1.2049000E+004 /
PLOG / +2.0000000E+001 +1.0400000E+022 -3.1600000E+000 +1.1505000E+004 /
PLOG / +5.0000000E+001 +6.9500000E+019 -2.6000000E+000 +1.0861000E+004 /
PLOG / +1.0000000E+002 +3.9600000E+018 -2.3100000E+000 +1.0500000E+004 /
O2CH2OCH2O2H<=>HO2CH2OCHO+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452
PLOG / +1.0000000E-003 +9.0500000E+023 -4.8800000E+000 +1.8805000E+004 /
PLOG / +1.0000000E-002 +6.8400000E+026 -5.3200000E+000 +2.2533000E+004 /
PLOG / +1.0000000E+000 +5.0700000E+016 -1.8100000E+000 +2.1175000E+004 /
PLOG / +2.0000000E+000 +2.6600000E+014 -1.1100000E+000 +2.0310000E+004 /
PLOG / +1.0000000E+001 +1.6900000E+010 +1.8000000E-001 +1.8604000E+004 /
PLOG / +2.0000000E+001 +1.1100000E+009 +5.4000000E-001 +1.8100000E+004 /
PLOG / +5.0000000E+001 +1.0700000E+008 +8.4000000E-001 +1.7661000E+004 /
PLOG / +1.0000000E+002 +3.8600000E+007 +9.8000000E-001 +1.7467000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O +1.5470000E+023 -4.5000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NIST FIT !\COMMENT: 3 PARAMETER, A-FACTOR/3
!===========================================================================================================
!\SUBSPECIES: \CH3OCH2O2H
!===========================================================================================================
CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO +1.0000000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:!\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: 1/ 2 CH3O2+CH2O<=>CH3O2H+HCO
CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH2O+OH<=>CH3OCH2O2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \CH3OCH2O2H
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \HO2CH2OCHO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \KHP_UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
HO2CH2OCHO<=>OCH2OCHO+OH +5.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:K.A. SAHETCHIAN, ET AL., SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, 24 (1992) 637-643.
!===========================================================================================================
!\ENDSUBSPECIES: \HO2CH2OCHO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \OCH2OCHO
!===========================================================================================================
CH2O+OCHO<=>OCH2OCHO +1.2500000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
OCH2OCHO<=>HOCH2OCO +1.0000000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
HOCH2OCO<=>CH2OH+CO2 +1.1170000E+017 -1.5260000E+000 +2.0771900E+004 !\AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740.
HOCH2OCO<=>HOCH2O+CO +2.9200000E+018 -1.9650000E+000 +1.9619000E+004 !\AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740.
!===========================================================================================================
!\ENDSUBSPECIES: \OCH2OCHO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CH3OCH2O
!===========================================================================================================
CH3O+CH2O<=>CH3OCH2O +1.0000000E+011 +0.0000000E+000 +7.9600000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT:
CH3OCH2O+O2<=>CH3OCHO+HO2 +4.3800000E-019 +9.5000000E+000 -5.5010000E+003 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT: ANALOGY TO CH3O+O2<=>CH2O+HO2
CH3OCH2O<=>CH3OCHO+H +3.3000000E+013 +4.0000000E-003 +2.6136300E+004 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). !\COMMENT: ANALOGY TO CH3O DECOMPOSITION HPL. DECREASED BY A FACTOR OF 2
!===========================================================================================================
!\ENDSUBSPECIES: \CH3OCH2O
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH3OCH3
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3OCHO
!\MECHCOMMENTS:
!\MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3O+HCO<=>CH3OCHO +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: Ultan removed 21/08/15
CH3O+HCO<=>CH3OH+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. !\COMMENT: Ultan added 21/08/15
CH3+OCHO<=>CH3OCHO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?
CH2OCHO+H<=>CH3OCHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT:
CH3OCO+H<=>CH3OCHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH3OCHO+O2<=>CH3OCO+HO2 +1.0000000E+013 +0.0000000E+000 +4.9700000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED?
CH3OCHO+O2<=>CH2OCHO+HO2 +2.0500000E+013 +0.0000000E+000 +5.2000000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED?
CH3OCHO+OH<=>CH3OCO+H2O +1.5800000E+007 +1.8000000E+000 +9.3400000E+002 !\AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY?
CH3OCHO+OH<=>CH2OCHO+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY?
CH3OCHO+HO2<=>CH3OCO+H2O2 +4.8200000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY?
CH3OCHO+HO2<=>CH2OCHO+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY?
CH3OCHO+O<=>CH3OCO+OH +2.7550000E+005 +2.4500000E+000 +2.8300000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING:
CH3OCHO+O<=>CH2OCHO+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: FIT TO COHEN/ WESTBERG '86 !\COMMENT: WARNING: IS THIS A DIRECT EXPERIMENT OR ANALOGY?
CH3OCHO+H<=>CH3OCO+H2 +6.5000000E+005 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING:
CH3OCHO+H<=>CH2OCHO+H2 +6.6500000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING:
CH3OCHO+CH3<=>CH3OCO+CH4 +7.5500000E-001 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING:
CH3OCHO+CH3<=>CH2OCHO+CH4 +4.5200000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING:
CH3OCHO+CH3O<=>CH3OCO+CH3OH +5.4800000E+011 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED
CH3OCHO+CH3O<=>CH2OCHO+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED
CH3OCHO+CH3O2<=>CH3OCO+CH3O2H +4.8200000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED?
CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED?
CH3OCHO+HCO<=>CH3OCO+CH2O +5.4000000E+006 +1.9000000E+000 +1.7010000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
CH3OCHO+HCO<=>CH2OCHO+CH2O +1.0250000E+005 +2.5000000E+000 +1.8430000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL \A \N \EA
!___________________________________________________________________________________________________________
CH3OCO<=>CH2OCHO +1.6290000E+012 -1.8000000E-001 +4.0670000E+004 !\AUTHOR: !\REF: !\COMMENT:
CH3OCO<=>CH3+CO2 +8.6910000E+017 -1.8100000E+000 +1.3656700E+004 !\AUTHOR: !\REF: !\COMMENT:
PLOG / +5.0000000E-002 +9.7200000E+012 -1.3100000E+000 +9.4167000E+003 /
PLOG / +1.0000000E+000 +1.2500000E+016 -1.8300000E+000 +1.1340800E+004 /
PLOG / +1.0000000E+001 +1.0400000E+018 -2.1000000E+000 +1.2826900E+004 /
PLOG / +1.0000000E+002 +8.6900000E+017 -1.8100000E+000 +1.3656700E+004 /
CH3OCO<=>CH3O+CO +8.6910000E+017 -1.8100000E+000 +1.3656700E+004 !\AUTHOR: !\REF: !\COMMENT:
PLOG / +5.0000000E-002 +1.0300000E+003 +1.2900000E+000 +2.5401000E+004 /
PLOG / +1.0000000E+000 +4.0900000E+005 +8.1000000E-001 +2.1969100E+004 /
PLOG / +1.0000000E+001 +9.0200000E+014 -1.7200000E+000 +2.1767500E+004 /
PLOG / +1.0000000E+002 +2.8250000E+022 -3.4400000E+000 +2.3592400E+004 /
CH2O+HCO<=>CH2OCHO +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF: !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH3OCHO
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_KINETICS_MODULE: \C2
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \C3
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS:
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C3H8
!\MECHCOMMENTS: THE REACTION NC3H7O2+H2<=>NC3H7O2H+H AND RELATED ABSTRACTIONS ARE ILL-DEFINED IN THE REVERSE DIRECTION. WE SHOULD HAVE A RATE RULE FOR ABSTRACTION FROM KHPS DEFINED IN THE OPPOSITE DIRECTION.
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C3H8(+M)<=>CH3+C2H5(+M) +1.2900000E+037 -5.8400000E+000 +9.7380000E+004 !\AUTHOR: !\REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 !\COMMENT:
LOW / +5.6400000E+074 -1.5740000E+001 +9.8714000E+004 / !LOW-PRESSURE-LIMIT
TROE / +3.1000000E-001 +5.0000000E+001 +3.0000000E+003 +9.0000000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
NC3H7+H<=>C3H8 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING
IC3H7+H<=>C3H8 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C3H8+IC3H7<=>NC3H7+C3H8 +3.0000000E+010 +0.0000000E+000 +1.2900000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING
C3H8+O2<=>IC3H7+HO2 +2.0000000E+013 +0.0000000E+000 +4.9640000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT:
C3H8+H<=>IC3H7+H2 +1.3000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT:
C3H8+O<=>IC3H7+OH +5.4900000E+005 +2.5000000E+000 +3.1400000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT:
C3H8+OH<=>IC3H7+H2O +4.6700000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949?954 !\COMMENT:
C3H8+HO2<=>IC3H7+H2O2 +6.3200000E+001 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
C3H8+CH3<=>IC3H7+CH4 +6.4000000E+004 +2.1700000E+000 +7.5200000E+003 !\AUTHOR: !\REF:FIT TO NIST DATABASE !\COMMENT:
C3H8+C2H3<=>IC3H7+C2H4 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING
C3H8+C2H5<=>IC3H7+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING
C3H8+C3H5-A<=>IC3H7+C3H6 +7.9400000E+011 +0.0000000E+000 +1.6200000E+004 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT:
C3H8+CH3O<=>IC3H7+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT:
C3H8+CH3O2<=>IC3H7+CH3O2H +1.0190000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL
C3H8+C2H5O2<=>IC3H7+C2H5O2H +1.0190000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL
C3H8+NC3H7O2<=>IC3H7+NC3H7O2H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT:
C3H8+CH3CO3<=>IC3H7+CH3CO3H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT:
C3H8+O2CHO<=>IC3H7+HO2CHO +1.4750000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C3H8+IC3H7O2<=>IC3H7+IC3H7O2H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT:
C3H8+O2<=>NC3H7+HO2 +6.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT:
C3H8+H<=>NC3H7+H2 +3.4900000E+005 +2.6900000E+000 +6.4500000E+003 !\AUTHOR: !\REF:Curran estimate, 15% lower than Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem.
C3H8+O<=>NC3H7+OH +3.7100000E+006 +2.4000000E+000 +5.5050000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT:
C3H8+OH<=>NC3H7+H2O +1.0540000E+010 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949?954 !\COMMENT:
C3H8+HO2<=>NC3H7+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
C3H8+CH3<=>NC3H7+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
C3H8+C2H3<=>NC3H7+C2H4 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING
C3H8+C2H5<=>NC3H7+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING
C3H8+C3H5-A<=>NC3H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT:
C3H8+CH3O<=>NC3H7+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT:
C3H8+CH3O2<=>NC3H7+CH3O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL
C3H8+C2H5O2<=>NC3H7+C2H5O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL
C3H8+NC3H7O2<=>NC3H7+NC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C3H8+IC3H7O2<=>NC3H7+IC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C3H8+CH3CO3<=>NC3H7+CH3CO3H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C3H8+O2CHO<=>NC3H7+HO2CHO +5.5200000E+004 +2.5500000E+000 +1.6480000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_RECOMBIN \A \N \EA
!___________________________________________________________________________________________________________
IC3H7+H<=>C2H5+CH3 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT:
IC3H7+OH<=>C3H6+H2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
IC3H7+O<=>CH3COCH3+H +4.8180000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
IC3H7+O<=>CH3CHO+CH3 +4.8180000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+RO2 \A \N \EA
!___________________________________________________________________________________________________________
NC3H7+HO2<=>NC3H7O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE
NC3H7+CH3O2<=>NC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE
IC3H7+HO2<=>IC3H7O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE
IC3H7+CH3O2<=>IC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE
!===========================================================================================================
!\SUBSPECIES: \NC3H7O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C2H5+CH2O<=>NC3H7O +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250?75. !\COMMENT:
C2H5CHO+H<=>NC3H7O +4.0000000E+012 +0.0000000E+000 +6.2600000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250?75. !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \NC3H7O
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \IC3H7O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
CH3+CH3CHO<=>IC3H7O +1.0000000E+011 +0.0000000E+000 +9.2560000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250?75. !\COMMENT:
CH3COCH3+H<=>IC3H7O +2.0000000E+012 +0.0000000E+000 +7.2700000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250?75. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC3H7O+O2<=>CH3COCH3+HO2 +9.0900000E+009 +0.0000000E+000 +3.9000000E+002 !\AUTHOR: !\REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) !\COMMENT: WARNING: INCREDIBLY OLD RATE CONSTANT.
!===========================================================================================================
!\ENDSUBSPECIES: \IC3H7O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
NC3H7+O2<=>C3H6+HO2 +3.0000000E-019 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250?75, 2006 !\COMMENT:
NC3H7+O2<=>NC3H7O2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\COMMENT: !0512 ADD KWZ
PLOG / +1.0000000E-002 +9.2000000E+008 +4.0500000E-001 -4.3986500E+003 /
PLOG / +1.0000000E-001 +1.4500000E+014 -9.8400000E-001 -1.7108000E+003 /
PLOG / +1.0000000E+000 +2.0900000E+013 -4.9900000E-001 -9.3842300E+002 /
PLOG / +1.0000000E+001 +1.1500000E+020 -2.4200000E+000 +2.4512600E+003 /
PLOG / +1.0000000E+002 +2.0700000E+016 -1.3000000E+000 +8.0341900E+002 /
IC3H7+O2<=>IC3H7O2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\COMMENT: !0512 ADD KWZ
PLOG / +1.0000000E-002 +7.3300000E+005 +1.3300000E+000 -6.3456400E+003 /
PLOG / +1.0000000E-001 +2.2400000E+011 -1.0500000E-001 -3.6978700E+003 /
PLOG / +1.0000000E+000 +1.5400000E+018 -2.0200000E+000 -4.9856700E+002 /
PLOG / +1.0000000E+001 +6.7400000E+027 -4.8500000E+000 +3.7798200E+003 /
PLOG / +1.0000000E+002 +1.6700000E+029 -5.1500000E+000 +5.0364500E+003 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA
!___________________________________________________________________________________________________________
IC3H7O2<=>C3H6+HO2 +1.2240000E+009 +1.2800000E+000 +3.0000000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS
NC3H7O2<=>C3H6+HO2 +6.2400000E+008 +1.2500000E+000 +2.9600000E+004 !\AUTHOR: !\REF: \VLN 2011 !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_QOOH \A \N \EA
!___________________________________________________________________________________________________________
NC3H7O2<=>C3H6OOH1-2 +4.0900000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE
NC3H7O2<=>C3H6OOH1-3 +3.5660000E+006 +1.6000000E+000 +2.1000000E+004 !\AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE
IC3H7O2<=>C3H6OOH2-1 +2.9170000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C3H6OOH1-2<=>C3H6O1-2+OH +1.2100000E+009 +1.0500000E+000 +1.1300000E+004 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT:
C3H6OOH1-3<=>C3H6O1-3+OH +2.6400000E+009 +7.1000000E-001 +1.8500000E+004 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT:
C3H6OOH1-2<=>C3H6+HO2 +2.3400000E+010 +7.7000000E-001 +1.5300000E+004 !\AUTHOR: !\REF:Villano !\COMMENT:
C3H6OOH1-3=>OH+CH2O+C2H4 +2.8900000E+009 +1.3000000E+000 +2.6700000E+004 !\AUTHOR: !\REF:Villano !\COMMENT:
C3H6OOH2-1<=>C2H3OOH+CH3 +8.5600000E+010 +8.5000000E-001 +3.0700000E+004 !\AUTHOR: !\REF:Villano !\COMMENT:
C3H6OOH1-2=>C2H4+CH2O+OH +1.3100000E+033 -7.0100000E+000 +4.8120000E+004 !\AUTHOR: !\REF:Villano !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA
!___________________________________________________________________________________________________________
C3H6OOH1-2+O2<=>C3H6OOH1-2O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT:
C3H6OOH1-3+O2<=>C3H6OOH1-3O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT:
C3H6OOH2-1+O2<=>C3H6OOH2-1O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA
!___________________________________________________________________________________________________________
C3H6OOH1-2O2<=>C3H51-2,3OOH +2.9170000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT:
C3H6OOH1-3O2<=>C3H52-1,3OOH +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT:
C3H6OOH2-1O2<=>C3H51-2,3OOH +3.5660000E+006 +1.6000000E+000 +2.1000000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT:
C3H51-2,3OOH<=>AC3H5OOH+HO2 +2.5600000E+013 -4.9000000E-001 +1.7770000E+004 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT:
C3H52-1,3OOH<=>AC3H5OOH+HO2 +1.1500000E+014 -6.3000000E-001 +1.7250000E+004 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT:
C3H51-2,3OOH<=>C3H5O1-2OOH-3+OH +4.4500000E+009 +8.6000000E-001 +1.0800000E+004 !\AUTHOR: !\REF: !\COMMENT:
C3H51-2,3OOH<=>C3H5O1-3OOH-2+OH +2.6400000E+009 +7.1000000E-001 +1.8500000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING.
C3H52-1,3OOH<=>C3H5O1-2OOH-3+OH +1.2100000E+009 +1.0500000E+000 +1.1300000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING.
C3H5O1-2OOH-3=>CH2CHO+CH2O+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING.
C3H5O1-3OOH-2=>CH2CHO+CH2O+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \O2QOOH_KHP \A \N \EA
!___________________________________________________________________________________________________________
C3H6OOH1-2O2<=>C3KET12+OH +6.0000000E+011 +0.0000000E+000 +2.6400000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT:
C3H6OOH1-3O2<=>C3KET13+OH +7.5000000E+010 +0.0000000E+000 +2.1400000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT:
C3H6OOH2-1O2<=>C3KET21+OH +3.0000000E+011 +0.0000000E+000 +2.3850000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \KHP_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
C3KET12=>CH3CHO+HCO+OH +9.5000000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
C3KET13=>CH2O+CH2CHO+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT:
C3KET21=>CH2O+CH3CO+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT:
C3KET21=>OH+CH2O+CO+CH3 +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: WARNING !\COMMENT:
C2H3OOH<=>CH2CHO+OH +8.4000000E+014 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING
C2H3OOH=>CH2CO+H+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!ANALOGY TO IC4H7OOH DECOMPOSITION
C3KET21<=>CH3COCH2O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 /
PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 /
PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 /
PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 /
PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 /
!===========================================================================================================
!\SUBSPECIES: \NC3H7O2H
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
NC3H7O2H<=>NC3H7O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
NC3H7O2+H2<=>NC3H7O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
NC3H7O2+HO2<=>NC3H7O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
NC3H7O2+CH2O<=>NC3H7O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT:
NC3H7O2+CH4<=>NC3H7O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT:
NC3H7O2+CH3OH<=>NC3H7O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT:
NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
NC3H7O2+C2H4<=>NC3H7O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT:
NC3H7O2+C2H6<=>NC3H7O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
NC3H7O2+C2H3CHO<=>NC3H7O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \NC3H7O2H
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
NC3H7O2+NC3H7O2=>NC3H7O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+CH3<=>NC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+C2H5<=>NC3H7O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+IC3H7<=>NC3H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+NC3H7<=>NC3H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+C3H5-A<=>NC3H7O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \IC3H7O2H
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
IC3H7O+OH<=>IC3H7O2H +1.0000000E+015 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: HOW DOES REVERSE DECOMPOSITION RATE CONSTANT COMPARE WITH CH3O+OH? ARE THERMODYNAMICS SENSIBLE?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC3H7O2+H2<=>IC3H7O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT:
IC3H7O2+HO2<=>IC3H7O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
IC3H7O2+CH2O<=>IC3H7O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT:
IC3H7O2+CH4<=>IC3H7O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT:
IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
IC3H7O2+C2H4<=>IC3H7O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT:
IC3H7O2+CH3OH<=>IC3H7O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT:
IC3H7O2+C2H6<=>IC3H7O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC3H7O2+C2H3CHO<=>IC3H7O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+CH3<=>IC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+C2H5<=>IC3H7O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+IC3H7<=>IC3H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+NC3H7<=>IC3H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+C3H5-A<=>IC3H7O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \IC3H7O2H
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: C3H6O1-2/C3H6O1-3
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C3H6O1-2<=>C2H4+CH2O +6.0000000E+014 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:!\FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) !\COMMENT: WARNING: REACTION IN WRONG CLASS
C3H6O1-2+OH=>CH2O+C2H3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS?
C3H6O1-2+H=>CH2O+C2H3+H2 +2.6300000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C3H6O1-2+O=>CH2O+C2H3+OH +8.4300000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C3H6O1-2+HO2=>CH2O+C2H3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C3H6O1-2+CH3=>CH2O+C2H3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C3H6O1-3<=>C2H4+CH2O +6.0000000E+014 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: WARNING: REACTION IN WRONG CLASS
C3H6O1-3+OH=>CH2O+C2H3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS?
C3H6O1-3+O=>CH2O+C2H3+OH +8.4300000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
C3H6O1-3+H=>CH2O+C2H3+H2 +2.6300000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
C3H6O1-3+HO2=>CH2O+C2H3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
C3H6O1-3+CH3=>CH2O+C2H3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: C3H6O1-2/C3H6O1-3
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: C3H8
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C3H6
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H3+CH3(+M)<=>C3H6(+M) +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING
LOW / +4.2700000E+058 -1.1940000E+001 +9.7698000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.7500000E-001 +1.3410000E+003 +6.0000000E+004 +1.0140000E+004 / !TROE PARAMETERS
CH2(S)+C2H4<=>CC3H6 +1.4400000E+051 -1.3100000E+001 +1.4200000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.4400000E+051 -1.3100000E+001 +1.4200000E+004 /
PLOG / +1.0000000E-001 +3.3800000E+054 -1.3600000E+001 +1.6500000E+004 /
PLOG / +1.0000000E+000 +1.3500000E+054 -1.3000000E+001 +1.8900000E+004 /
PLOG / +1.0000000E+001 +2.7300000E+047 -1.0800000E+001 +1.4200000E+004 /
PLOG / +1.0000000E+002 +2.7100000E+050 -1.1200000E+001 +1.6700000E+004 /
DUP
CH2(S)+C2H4<=>CC3H6 +6.1600000E+040 -1.0500000E+001 +5.4281000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +6.1600000E+040 -1.0500000E+001 +5.4281000E+003 /
PLOG / +1.0000000E-001 +6.9300000E+041 -1.0300000E+001 +6.1889000E+003 /
PLOG / +1.0000000E+000 +1.8100000E+037 -8.5500000E+000 +5.5210000E+003 /
PLOG / +1.0000000E+001 +4.2600000E+037 -8.3200000E+000 +4.7702000E+003 /
PLOG / +1.0000000E+002 +4.6800000E+035 -7.3700000E+000 +4.6891000E+003 /
DUP
CH2(S)+C2H4<=>C3H6 +4.8200000E+057 -1.4300000E+001 +1.7100000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +4.8200000E+057 -1.4300000E+001 +1.7100000E+004 /
PLOG / +1.0000000E-001 +3.8400000E+059 -1.4400000E+001 +1.8400000E+004 /
PLOG / +1.0000000E+000 +2.1300000E+058 -1.3500000E+001 +2.0400000E+004 /
PLOG / +1.0000000E+001 +8.4800000E+052 -1.1600000E+001 +2.0700000E+004 /
PLOG / +1.0000000E+002 +6.0700000E+047 -9.8500000E+000 +2.2100000E+004 /
DUP
CH2(S)+C2H4<=>C3H6 +1.1500000E+045 -1.1100000E+001 +6.1452000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.1500000E+045 -1.1100000E+001 +6.1452000E+003 /
PLOG / +1.0000000E-001 +1.8300000E+045 -1.0700000E+001 +6.6385000E+003 /
PLOG / +1.0000000E+000 +1.3000000E+040 -8.7700000E+000 +5.8638000E+003 /
PLOG / +1.0000000E+001 +2.2700000E+032 -6.1400000E+000 +4.3179000E+003 /
PLOG / +1.0000000E+002 +1.2800000E+024 -3.4900000E+000 +2.5299000E+003 /
DUP
CH2(S)+C2H4<=>C3H5-A+H +8.2000000E+019 -2.0600000E+000 +1.1500000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +8.2000000E+019 -2.0600000E+000 +1.1500000E+003 /
PLOG / +1.0000000E-001 +2.2700000E+021 -2.4400000E+000 +2.6500000E+003 /
PLOG / +1.0000000E+000 +4.4400000E+035 -6.5500000E+000 +1.3900000E+004 /
PLOG / +1.0000000E+001 +1.1800000E+028 -4.0900000E+000 +1.4000000E+004 /
PLOG / +1.0000000E+002 +6.5100000E+026 -3.5800000E+000 +1.8900000E+004 /
DUP
CH2(S)+C2H4<=>C3H5-A+H +1.0800000E+007 +1.6200000E+000 -3.1746000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.0800000E+007 +1.6200000E+000 -3.1746000E+003 /
PLOG / +1.0000000E-001 +1.3700000E+005 +2.1500000E+000 -3.7992000E+003 /
PLOG / +1.0000000E+000 +3.8900000E+014 -4.2000000E-001 +1.2376000E+003 /
PLOG / +1.0000000E+001 +2.4500000E+010 +6.7000000E-001 +7.5093000E+002 /
PLOG / +1.0000000E+002 +1.8100000E+002 +2.9700000E+000 -7.4603000E+002 /
DUP
CH2(S)+C2H4<=>C2H3+CH3 +1.7700000E+019 -1.9400000E+000 +6.7900000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.7700000E+019 -1.9400000E+000 +6.7900000E+003 /
PLOG / +1.0000000E-001 +1.6800000E+019 -1.8000000E+000 +4.3100000E+003 /
PLOG / +1.0000000E+000 +4.1600000E+024 -3.1900000E+000 +9.7600000E+003 /
PLOG / +1.0000000E+001 +7.8900000E+024 -3.0700000E+000 +1.3900000E+004 /
PLOG / +1.0000000E+002 +7.3600000E+029 -4.2800000E+000 +2.3800000E+004 /
DUP
CH2(S)+C2H4<=>C2H3+CH3 +4.3000000E+012 +1.9000000E-001 -1.1041000E+002 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +4.3000000E+012 +1.9000000E-001 -1.1041000E+002 /
PLOG / +1.0000000E-001 +2.2600000E+011 +5.4000000E-001 +4.7810000E+001 /
PLOG / +1.0000000E+000 +4.9200000E+009 +1.0200000E+000 +5.9977000E+002 /
PLOG / +1.0000000E+001 +1.4700000E+008 +1.3300000E+000 +1.2284000E+003 /
PLOG / +1.0000000E+002 +8.1100000E+010 +5.5000000E-001 +5.5065000E+003 /
DUP
C2H3+CH3<=>C3H5-A+H +4.1200000E+029 -4.9500000E+000 +8.0000000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +4.1200000E+029 -4.9500000E+000 +8.0000000E+003 /
PLOG / +1.0000000E-001 +4.8600000E+030 -5.0300000E+000 +1.1300000E+004 /
PLOG / +1.0000000E+000 +5.3000000E+029 -4.5700000E+000 +1.4400000E+004 /
PLOG / +1.0000000E+001 +1.3200000E+030 -4.5400000E+000 +1.9300000E+004 /
PLOG / +1.0000000E+002 +5.1600000E+028 -4.0300000E+000 +2.3800000E+004 /
DUP
C2H3+CH3<=>C3H5-A+H +5.7300000E+015 -7.7000000E-001 +1.1959000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +5.7300000E+015 -7.7000000E-001 +1.1959000E+003 /
PLOG / +1.0000000E-001 +2.0600000E+013 -7.4000000E-002 +1.4287000E+003 /
PLOG / +1.0000000E+000 +4.4800000E+010 +6.0000000E-001 +1.4216000E+003 /
PLOG / +1.0000000E+001 +4.1000000E+006 +1.7100000E+000 +1.0569000E+003 /
PLOG / +1.0000000E+002 +1.3700000E-001 +3.9100000E+000 -3.5355000E+002 /
DUP
C3H6<=>C2H3+CH3 +1.8800000E+078 -1.8700000E+001 +1.3000000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.8800000E+078 -1.8700000E+001 +1.3000000E+005 /
PLOG / +1.0000000E-001 +8.7300000E+076 -1.7900000E+001 +1.3200000E+005 /
PLOG / +1.0000000E+000 +5.8000000E+075 -1.7200000E+001 +1.3400000E+005 /
PLOG / +1.0000000E+001 +8.1200000E+071 -1.5800000E+001 +1.3600000E+005 /
PLOG / +1.0000000E+002 +2.1500000E+064 -1.3400000E+001 +1.3500000E+005 /
DUP
C3H6<=>C2H3+CH3 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 /
PLOG / +1.0000000E-001 +2.0000000E+060 -1.3700000E+001 +1.1489000E+005 /
PLOG / +1.0000000E+000 +6.7000000E+054 -1.1800000E+001 +1.1384000E+005 /
PLOG / +1.0000000E+001 +1.0600000E+047 -9.2700000E+000 +1.1151000E+005 /
PLOG / +1.0000000E+002 +7.2900000E+038 -6.7000000E+000 +1.0874000E+005 /
DUP
C3H6<=>C3H5-A+H +9.1600000E+074 -1.7600000E+001 +1.2000000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +9.1600000E+074 -1.7600000E+001 +1.2000000E+005 /
PLOG / +1.0000000E-001 +1.7300000E+070 -1.6000000E+001 +1.2000000E+005 /
PLOG / +1.0000000E+000 +1.0800000E+071 -1.5900000E+001 +1.2486000E+005 /
PLOG / +1.0000000E+001 +6.4000000E+065 -1.4200000E+001 +1.2500000E+005 /
PLOG / +1.0000000E+002 +8.0500000E+056 -1.1500000E+001 +1.2200000E+005 /
DUP
C3H6<=>C3H5-A+H +2.9800000E+054 -1.2300000E+001 +1.0120000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +2.9800000E+054 -1.2300000E+001 +1.0120000E+005 /
PLOG / +1.0000000E-001 +1.3700000E+043 -8.8700000E+000 +9.6365000E+004 /
PLOG / +1.0000000E+000 +6.2800000E+042 -8.5100000E+000 +9.8004000E+004 /
PLOG / +1.0000000E+001 +4.7300000E+035 -6.2600000E+000 +9.5644000E+004 /
PLOG / +1.0000000E+002 +4.3400000E+028 -4.0600000E+000 +9.3114000E+004 /
DUP
C3H6<=>CC3H6 +1.2600000E+064 -1.5600000E+001 +9.5000000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.2600000E+064 -1.5600000E+001 +9.5000000E+004 /
PLOG / +1.0000000E-001 +3.9400000E+067 -1.6200000E+001 +1.0100000E+005 /
PLOG / +1.0000000E+000 +6.1400000E+068 -1.6200000E+001 +1.0600000E+005 /
PLOG / +1.0000000E+001 +9.7000000E+066 -1.5300000E+001 +1.0900000E+005 /
PLOG / +1.0000000E+002 +1.4500000E+062 -1.3600000E+001 +1.1000000E+005 /
DUP
C3H6<=>CC3H6 +4.8400000E+041 -9.6200000E+000 +7.9528000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +4.8400000E+041 -9.6200000E+000 +7.9528000E+004 /
PLOG / +1.0000000E-001 +8.0700000E+044 -1.0200000E+001 +8.2671000E+004 /
PLOG / +1.0000000E+000 +1.1500000E+047 -1.0600000E+001 +8.5502000E+004 /
PLOG / +1.0000000E+001 +1.3300000E+039 -7.9800000E+000 +8.3303000E+004 /
PLOG / +1.0000000E+002 +4.9700000E+031 -5.6000000E+000 +8.0987000E+004 /
DUP
CC3H6<=>C3H5-A+H +2.3300000E+063 -1.4600000E+001 +1.0300000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +2.3300000E+063 -1.4600000E+001 +1.0300000E+005 /
PLOG / +1.0000000E-001 +7.0300000E+063 -1.4400000E+001 +1.0700000E+005 /
PLOG / +1.0000000E+000 +5.0700000E+064 -1.4300000E+001 +1.1200000E+005 /
PLOG / +1.0000000E+001 +4.9200000E+061 -1.3200000E+001 +1.1500000E+005 /
PLOG / +1.0000000E+002 +4.8200000E+057 -1.1700000E+001 +1.1800000E+005 /
DUP
CC3H6<=>C3H5-A+H +1.1200000E+040 -8.3700000E+000 +8.5836000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.1200000E+040 -8.3700000E+000 +8.5836000E+004 /
PLOG / +1.0000000E-001 +1.0600000E+041 -8.3300000E+000 +8.8499000E+004 /
PLOG / +1.0000000E+000 +8.2300000E+043 -8.8800000E+000 +9.2907000E+004 /
PLOG / +1.0000000E+001 +1.2700000E+039 -7.3300000E+000 +9.3401000E+004 /
PLOG / +1.0000000E+002 +1.4500000E+028 -4.0200000E+000 +9.0995000E+004 /
DUP
CC3H6<=>C2H3+CH3 +8.3100000E+064 -1.5100000E+001 +1.1100000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +8.3100000E+064 -1.5100000E+001 +1.1100000E+005 /
PLOG / +1.0000000E-001 +8.2900000E+064 -1.4700000E+001 +1.1400000E+005 /
PLOG / +1.0000000E+000 +1.0000000E+070 -1.5700000E+001 +1.2200000E+005 /
PLOG / +1.0000000E+001 +1.6600000E+067 -1.4600000E+001 +1.2400000E+005 /
PLOG / +1.0000000E+002 +7.8700000E+062 -1.3100000E+001 +1.2700000E+005 /
DUP
CC3H6<=>C2H3+CH3 +1.5100000E+049 -1.1000000E+001 +9.9748000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.5100000E+049 -1.1000000E+001 +9.9748000E+004 /
PLOG / +1.0000000E-001 +1.0500000E+045 -9.4600000E+000 +9.9275000E+004 /
PLOG / +1.0000000E+000 +3.3900000E+050 -1.0600000E+001 +1.0422000E+005 /
PLOG / +1.0000000E+001 +1.7600000E+047 -9.4300000E+000 +1.0493000E+005 /
PLOG / +1.0000000E+002 +1.8800000E+039 -6.9300000E+000 +1.0398000E+005 /
DUP
C3H5-T+H<=>C3H6 +4.9600000E+060 -1.5200000E+001 +1.8000000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +4.9600000E+060 -1.5200000E+001 +1.8000000E+004 /
PLOG / +1.0000000E-001 +3.2000000E+062 -1.5100000E+001 +2.0100000E+004 /
PLOG / +1.0000000E+000 +2.3100000E+060 -1.4000000E+001 +2.1900000E+004 /
PLOG / +1.0000000E+001 +3.6900000E+054 -1.2000000E+001 +2.2100000E+004 /
PLOG / +1.0000000E+002 +1.1500000E+050 -1.0400000E+001 +2.3300000E+004 /
DUP
C3H5-T+H<=>C3H6 +1.4900000E+048 -1.2000000E+001 +7.2033000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +1.4900000E+048 -1.2000000E+001 +7.2033000E+003 /
PLOG / +1.0000000E-001 +6.7600000E+046 -1.1100000E+001 +7.6299000E+003 /
PLOG / +1.0000000E+000 +1.0900000E+040 -8.6600000E+000 +6.4478000E+003 /
PLOG / +1.0000000E+001 +2.3800000E+031 -5.7300000E+000 +4.5060000E+003 /
PLOG / +1.0000000E+002 +5.6900000E+025 -3.8300000E+000 +3.2504000E+003 /
DUP
C3H5-T+H<=>C3H5-A+H +2.1100000E+017 -1.0800000E+000 +1.2900000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +2.1100000E+017 -1.0800000E+000 +1.2900000E+003 /
PLOG / +1.0000000E-001 +9.0500000E+029 -4.9100000E+000 +8.5400000E+003 /
PLOG / +1.0000000E+000 +2.9800000E+030 -4.7900000E+000 +1.2000000E+004 /
PLOG / +1.0000000E+001 +8.2200000E+028 -4.1400000E+000 +1.5400000E+004 /
PLOG / +1.0000000E+002 +2.2800000E+029 -4.1200000E+000 +2.0900000E+004 /
DUP
C3H5-T+H<=>C3H5-A+H +6.4100000E+003 +2.6100000E+000 -3.7784000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +6.4100000E+003 +2.6100000E+000 -3.7784000E+003 /
PLOG / +1.0000000E-001 +5.1900000E+014 -3.0000000E-001 +1.0904000E+003 /
PLOG / +1.0000000E+000 +8.1700000E+011 +4.9000000E-001 +1.1846000E+003 /
PLOG / +1.0000000E+001 +2.7900000E+009 +1.0900000E+000 +1.1875000E+003 /
PLOG / +1.0000000E+002 +6.7500000E+003 +2.7000000E+000 +3.7380000E+002 /
DUP
C3H5-T+H<=>C2H3+CH3 +3.3100000E+016 -6.9000000E-001 +5.2000000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +3.3100000E+016 -6.9000000E-001 +5.2000000E+003 /
PLOG / +1.0000000E-001 +9.0400000E+016 -8.1000000E-001 +4.8000000E+003 /
PLOG / +1.0000000E+000 +2.0100000E+024 -2.8600000E+000 +1.0900000E+004 /
PLOG / +1.0000000E+001 +2.7500000E+026 -3.3100000E+000 +1.5800000E+004 /
PLOG / +1.0000000E+002 +3.1500000E+032 -4.8300000E+000 +2.6000000E+004 /
DUP
C3H5-T+H<=>C2H3+CH3 +8.0400000E+013 -1.4000000E-001 +1.1500000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
PLOG / +1.0000000E-002 +8.0400000E+013 -1.4000000E-001 +1.1500000E+003 /
PLOG / +1.0000000E-001 +7.1700000E+010 +6.7000000E-001 +6.7380000E+002 /
PLOG / +1.0000000E+000 +9.9700000E+008 +1.3600000E+000 +1.5964000E+003 /
PLOG / +1.0000000E+001 +7.4100000E+007 +1.5700000E+000 +2.1088000E+003 /
PLOG / +1.0000000E+002 +2.7000000E+012 +3.2000000E-001 +6.7918000E+003 /
DUP
C3H6<=>C3H5-S+H +7.7100000E+069 -1.6090000E+001 +1.4000000E+005 !\AUTHOR: !\REF: !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C3H6+H<=>C3H5-A+H2 +3.6440000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
C3H6+O2<=>C3H5-A+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT:
C3H6+O<=>C3H5-A+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS CAVALOTTI RELEASED UPDATED RATE CONSTANTS FOR THIS?
C3H6+OH<=>C3H5-A+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION?
C3H6+HO2<=>C3H5-A+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
C3H6+CH3<=>C3H5-A+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
C3H6+CH3O<=>C3H5-A+CH3OH +8.4000000E+010 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: BILL !\COMMENT: !\REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONDARY ALKYL AND PRIMARY ALL
C3H6+CH3O2<=>C3H5-A+CH3O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM
C3H6+C2H5<=>C3H5-A+C2H6 +1.0000000E+011 +0.0000000E+000 +9.8000000E+003 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT:
C3H6+C2H5O2<=>C3H5-A+C2H5O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT:
C3H6+CH3CO3<=>C3H5-A+CH3CO3H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM
C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM
C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM
C3H6+H<=>C3H5-T+H2 +1.4980000E+002 +3.3810000E+000 +8.9095000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
C3H6+O<=>C3H5-T+OH +6.0300000E+010 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT:
C3H6+OH<=>C3H5-T+H2O +1.8000000E+006 +1.9790000E+000 +2.2352000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION?
C3H6+HO2<=>C3H5-T+H2O2 +1.5600000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE
C3H6+O2<=>C3H5-T+HO2 +1.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: WARNING: HOW WAS THIS ESTIMATED?
C3H6+CH3<=>C3H5-T+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
C3H6+H<=>C3H5-S+H2 +5.1010000E+002 +3.2340000E+000 +1.2357000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
DUP
C3H6+H<=>C3H5-S+H2 +3.9690000E+002 +3.2520000E+000 +1.2007000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
DUP
C3H6+O2<=>C3H5-S+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT:
C3H6+O<=>C3H5-S+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT:
C3H6+OH<=>C3H5-S+H2O +1.8600000E+005 +2.3690000E+000 +2.5020000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION?
C3H6+HO2<=>C3H5-S+H2O2 +9.5700000E+002 +3.0590000E+000 +2.0798600E+004 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE
C3H6+CH3<=>C3H5-S+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
C3H6+O<=>C2H5+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE.
C3H6+O=>CH2CO+CH3+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE.
C3H6+O=>CH3CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
C3H6+H<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +7.9900000E+081 -2.3161000E+001 +2.2239000E+004 /
PLOG / +4.0000000E-002 +4.2400000E+068 -1.8427000E+001 +1.9665000E+004 /
PLOG / +1.0000000E+000 +1.0400000E+049 -1.1500000E+001 +1.5359000E+004 /
PLOG / +1.0000000E+001 +6.2000000E+041 -8.8920000E+000 +1.4637000E+004 /
PLOG / +1.0000000E+002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
!PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/
DUP
C3H6+H<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +1.8500000E+026 -5.8300000E+000 +3.8658000E+003 /
PLOG / +4.0000000E-002 +2.8200000E+030 -6.4900000E+000 +5.4708000E+003 /
PLOG / +1.0000000E+000 +3.7800000E+028 -5.5700000E+000 +5.6251000E+003 /
PLOG / +1.0000000E+001 +1.4600000E+025 -4.2800000E+000 +5.2478000E+003 /
PLOG / +1.0000000E+002 +4.2200000E+027 -4.3900000E+000 +9.3458000E+003 /
!PLOG/ 100.0000 7.240E+026 -4.210 6825.0/
DUP
C3H6+H<=>C2H4+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +1.5400000E+009 +1.3500000E+000 +2.5420000E+003 /
PLOG / +4.0000000E-002 +7.8800000E+010 +8.7000000E-001 +3.5996000E+003 /
PLOG / +1.0000000E+000 +2.6700000E+012 +4.7000000E-001 +5.4311000E+003 /
PLOG / +1.0000000E+001 +9.2500000E+022 -2.6000000E+000 +1.2898000E+004 /
PLOG / +1.0000000E+002 +1.3200000E+023 -2.4200000E+000 +1.6500000E+004 /
DUP
C3H6+H<=>C2H4+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +4.0000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +1.0000000E+000 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +1.0000000E+001 +1.2400000E+005 +2.5200000E+000 +3.6791000E+003 /
PLOG / +1.0000000E+002 +2.5100000E+003 +2.9100000E+000 +3.9809000E+003 /
DUP
C3H6+H<=>IC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +1.3500000E+044 -1.0680000E+001 +8.1964000E+003 /
PLOG / +4.0000000E-002 +2.1100000E+057 -1.4230000E+001 +1.5147000E+004 /
PLOG / +1.0000000E+000 +3.2600000E+061 -1.4940000E+001 +2.0161000E+004 /
PLOG / +1.0000000E+001 +5.3000000E+056 -1.3120000E+001 +2.0667000E+004 /
PLOG / +1.0000000E+002 +1.1100000E+050 -1.0800000E+001 +2.0202000E+004 /
DUP
C3H6+H<=>IC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +2.1700000E+130 -3.2580000E+001 +1.3614000E+005 /
PLOG / +4.0000000E-002 +2.2500000E+029 -5.8400000E+000 +4.2419000E+003 /
PLOG / +1.0000000E+000 +1.0600000E+030 -5.6300000E+000 +5.6134000E+003 /
PLOG / +1.0000000E+001 +6.1100000E+026 -4.4400000E+000 +5.1823000E+003 /
PLOG / +1.0000000E+002 +2.7300000E+023 -3.2600000E+000 +4.5970000E+003 /
DUP
C2H4+CH3<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +8.6700000E+048 -1.2540000E+001 +1.8206000E+004 /
PLOG / +4.0000000E-002 +1.0600000E+049 -1.2040000E+001 +2.0001000E+004 /
PLOG / +1.0000000E+000 +7.6700000E+047 -1.1170000E+001 +2.2366000E+004 /
PLOG / +1.0000000E+001 +1.8100000E+045 -1.0030000E+001 +2.3769000E+004 /
PLOG / +1.0000000E+002 +2.0400000E+040 -8.2500000E+000 +2.4214000E+004 /
DUP
C2H4+CH3<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN??
PLOG / +1.3000000E-003 +1.1200000E+043 -1.1300000E+001 +1.3080000E+004 /
PLOG / +4.0000000E-002 +7.2800000E+039 -9.8800000E+000 +1.3164000E+004 /
PLOG / +1.0000000E+000 +2.6000000E+033 -7.4600000E+000 +1.2416000E+004 /
PLOG / +1.0000000E+001 +3.8500000E+027 -5.3800000E+000 +1.1455000E+004 /
PLOG / +1.0000000E+002 +1.6600000E+021 -3.1700000E+000 +1.0241000E+004 /
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA
!___________________________________________________________________________________________________________
C3H6+HO2<=>C3H6OOH2-1 +4.8500000E-021 +2.6500000E+000 +1.1201000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp
PLOG / +1.3000000E-002 +1.3100000E+013 -1.8400000E+000 +8.5610000E+003 /
PLOG / +9.8690000E-001 +5.9300000E+017 -2.6100000E+000 +1.1533000E+004 /
PLOG / +9.8700000E+000 +8.3400000E+024 -4.4000000E+000 +1.6440000E+004 /
PLOG / +9.8690000E+001 +3.7500000E+023 -3.6800000E+000 +1.7965000E+004 /
C3H6+HO2<=>C3H6O1-2+OH +1.1300000E+019 -1.6800000E+000 +2.3587000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp
PLOG / +1.3000000E-002 +3.7300000E+003 +2.6400000E+000 +1.1173000E+004 /
PLOG / +9.8690000E-001 +1.7800000E+012 +1.1000000E-001 +1.6137000E+004 /
PLOG / +9.8700000E+000 +3.9000000E+017 -1.4000000E+000 +2.0077000E+004 /
PLOG / +9.8690000E+001 +1.1300000E+019 -1.6800000E+000 +2.3587000E+004 /
C3H6+HO2<=>IC3H7+O2 +8.8700000E+022 -3.0900000E+000 +2.6586000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp
PLOG / +1.3000000E-002 +1.0200000E+007 +1.1600000E+000 +1.0273000E+004 /
PLOG / +9.8690000E-001 +1.3100000E+020 -2.5800000E+000 +1.9078000E+004 /
PLOG / +9.8700000E+000 +4.1400000E+028 -4.9200000E+000 +2.6212000E+004 /
PLOG / +9.8690000E+001 +8.8700000E+022 -3.0900000E+000 +2.6586000E+004 /
C3H6OOH2-1<=>C3H6O1-2+OH +6.9100000E+007 +1.3700000E+000 +1.3373000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp
PLOG / +1.3000000E-002 +2.6600000E+035 -8.3600000E+000 +1.8056000E+004 /
PLOG / +9.8690000E-001 +1.9600000E+035 -7.6600000E+000 +2.0595000E+004 /
PLOG / +9.8700000E+000 +2.2400000E+033 -6.7500000E+000 +2.1619000E+004 /
PLOG / +9.8690000E+001 +8.4800000E+026 -4.5800000E+000 +2.0278000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
!! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+H<=>C3H4-A+H2 +1.2320000E+003 +3.0350000E+000 +2.5820000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN & HARDING 2007 !\COMMENT:
C3H5-A+OH<=>C3H4-A+H2O +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT:
C3H5-A+CH3<=>C3H4-A+CH4 +3.0000000E+012 -3.2000000E-001 -1.3100000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-A+C2H5<=>C3H4-A+C2H6 +4.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H5-A+C2H3<=>C3H4-A+C2H4 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-A+C3H4-A<=>C3H5-A+C3H3 +5.0000000E+014 +0.0000000E+000 +6.4746700E+004 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT:
C3H5-S+H<=>C3H4-A+H2 +3.3330000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H5-S+CH3<=>C3H4-A+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H5-S+H<=>C3H4-P+H2 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-S+CH3<=>C3H4-P+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+H<=>C3H4-P+H2 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+CH3<=>C3H4-P+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_RECOMB \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+C3H5-A<=>C3H4-A+C3H6 +9.5500000E+040 -9.3000000E+000 +1.2470000E+004 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\COMMENT:
PLOG / +1.0000000E+000 +4.7700000E+040 -9.3000000E+000 +1.2470000E+004 /
PLOG / +4.0000000E+000 +3.9700000E+032 -6.8000000E+000 +9.1800000E+003 /
PLOG / +1.0000000E+001 +1.4600000E+028 -5.5000000E+000 +7.4100000E+003 /
C3H5-A+C2H5<=>C2H4+C3H6 +4.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H5-A+HCO<=>C3H6+CO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-S+HCO<=>C3H6+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+HCO<=>C3H6+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-S+O<=>C2H4+HCO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-S+OH=>C2H4+HCO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-S+HO2=>C2H4+HCO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+O<=>CH3+CH2CO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+OH=>CH3+CH2CO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+HO2=>CH3+CH2CO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+O<=>C2H3CHO+H +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+OH \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+OH=>C2H3CHO+H+H +5.3000000E+037 -6.7100000E+000 +2.9306000E+004 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT:
PLOG / +1.0000000E-001 +5.3000000E+037 -6.7100000E+000 +2.9306000E+004 /
PLOG / +1.0000000E+000 +4.2000000E+032 -5.1600000E+000 +3.0126000E+004 /
PLOG / +1.0000000E+001 +1.6000000E+020 -1.5600000E+000 +2.6330000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+O2<=>C3H4-A+HO2 +4.9900000E+015 -1.4000000E+000 +2.2428000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20,
PLOG / +1.0000000E+000 +4.9900000E+015 -1.4000000E+000 +2.2428000E+004 /
PLOG / +1.0000000E+001 +2.1800000E+021 -2.8500000E+000 +3.0755000E+004 /
C3H5-A+O2<=>CH3CO+CH2O +1.1900000E+015 -1.0100000E+000 +2.0128000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20,
PLOG / +1.0000000E+000 +1.1900000E+015 -1.0100000E+000 +2.0128000E+004 /
PLOG / +1.0000000E+001 +7.1400000E+015 -1.2100000E+000 +2.1046000E+004 /
C3H5-A+O2<=>C2H3CHO+OH +1.8200000E+013 -4.1000000E-001 +2.2859000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20,
PLOG / +1.0000000E+000 +1.8200000E+013 -4.1000000E-001 +2.2859000E+004 /
PLOG / +1.0000000E+001 +2.4700000E+013 -4.5000000E-001 +2.3017000E+004 /
C3H5-S+O2<=>CH3CHO+HCO +3.1000000E+031 -5.9440000E+000 +5.7484000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT:
C3H5-S+O2<=>CH3CHCHO+O +5.3800000E+018 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT:
C3H5-S+O2<=>C2H3CHO+OH +2.7000000E+019 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT:
C3H5-T+O2<=>CH3COCH2+O +9.8600000E+025 -3.7510000E+000 +1.1255400E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+O2<=>CH3CO+CH2O +2.5500000E+020 -2.6080000E+000 +1.5657000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H5-T+O2<=>C3H4-A+HO2 +3.5900000E+010 -2.7000000E-001 -4.1360000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_HO2 \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+HO2<=>C3H5O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 /
PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 /
PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 /
PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 /
PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 /
C3H5-A+HO2<=>AC3H5OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 /
PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 /
PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 /
PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 /
PLOG / +1.0000000E+002 +1.4400000E+032 -6.0100000E+000 +6.0536000E+003 /
C3H5-A+HO2<=>C2H3CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 /
PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 /
PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 /
PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 /
PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 /
AC3H5OOH<=>C2H3CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 /
PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 /
PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 /
PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 /
PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 /
AC3H5OOH<=>C3H5O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 /
PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 /
PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 /
PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 /
PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 /
C3H5O<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +7.2600000E+006 +1.8200000E-001 +1.7815500E+004 /
PLOG / +1.0000000E-002 +6.9700000E+016 -2.5000000E+000 +2.0878700E+004 /
PLOG / +1.0000000E-001 +6.6400000E+023 -4.2300000E+000 +2.3565000E+004 /
PLOG / +1.0000000E+000 +1.0700000E+026 -4.5600000E+000 +2.4622900E+004 /
PLOG / +1.0000000E+001 +6.5000000E+029 -5.3700000E+000 +2.6645000E+004 /
PLOG / +1.0000000E+002 +4.6300000E+031 -5.5900000E+000 +2.8915300E+004 /
PLOG / +1.0000000E+003 +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 /
C3H5O<=>CH2CHOCH2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +3.1700000E+020 -4.1500000E+000 +1.2121300E+004 /
PLOG / +1.0000000E-002 +4.7900000E+024 -5.0300000E+000 +1.4606100E+004 /
PLOG / +1.0000000E-001 +1.9000000E+026 -5.1600000E+000 +1.6124400E+004 /
PLOG / +1.0000000E+000 +1.5100000E+028 -5.4000000E+000 +1.8165400E+004 /
PLOG / +1.0000000E+001 +2.4200000E+028 -5.1700000E+000 +1.9691200E+004 /
PLOG / +1.0000000E+002 +5.5700000E+024 -3.8600000E+000 +1.9395200E+004 /
PLOG / +1.0000000E+003 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 /
C3H5O<=>CH2CH2CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +5.2500000E-049 +1.5500000E+001 -1.5639900E+004 /
PLOG / +1.0000000E-002 +1.4600000E-088 +2.7600000E+001 -3.5995000E+004 /
PLOG / +1.0000000E-001 +4.4400000E-022 +8.3800000E+000 -3.8190000E+003 /
PLOG / +1.0000000E+000 +6.2300000E+012 -1.4400000E+000 +1.0829200E+004 /
PLOG / +1.0000000E+001 +3.4800000E+042 -9.9100000E+000 +2.5297900E+004 /
PLOG / +1.0000000E+002 +1.8800000E+038 -8.1600000E+000 +2.5974500E+004 /
PLOG / +1.0000000E+003 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 /
C3H5O<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +3.0000000E+015 -2.3100000E+000 +1.4667900E+004 /
PLOG / +1.0000000E-002 +1.5000000E+022 -3.9600000E+000 +1.8283000E+004 /
PLOG / +1.0000000E-001 +1.9500000E+023 -3.9900000E+000 +1.9143300E+004 /
PLOG / +1.0000000E+000 +1.1500000E+025 -4.2400000E+000 +2.0311200E+004 /
PLOG / +1.0000000E+001 +1.7600000E+028 -4.8900000E+000 +2.2765200E+004 /
PLOG / +1.0000000E+002 +1.4100000E+027 -4.2800000E+000 +2.3770600E+004 /
PLOG / +1.0000000E+003 +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 /
C3H5O<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +6.6200000E+016 -2.8400000E+000 +1.3197000E+004 /
PLOG / +1.0000000E-002 +1.2600000E+020 -3.5300000E+000 +1.5469200E+004 /
PLOG / +1.0000000E-001 +2.1300000E+021 -3.6400000E+000 +1.6584500E+004 /
PLOG / +1.0000000E+000 +1.0700000E+024 -4.1600000E+000 +1.8985000E+004 /
PLOG / +1.0000000E+001 +8.4200000E+025 -4.4000000E+000 +2.2382600E+004 /
PLOG / +1.0000000E+002 +1.8600000E+021 -2.7300000E+000 +2.3658800E+004 /
PLOG / +1.0000000E+003 +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 /
CH2CHOCH2<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +3.3000000E+009 -6.3800000E-001 +1.9747800E+004 /
PLOG / +1.0000000E-002 +3.3600000E+021 -3.9000000E+000 +2.3945200E+004 /
PLOG / +1.0000000E-001 +2.9100000E+029 -5.9000000E+000 +2.7249700E+004 /
PLOG / +1.0000000E+000 +1.8300000E+034 -6.9400000E+000 +3.0690400E+004 /
PLOG / +1.0000000E+001 +9.7200000E+033 -6.5000000E+000 +3.3002500E+004 /
PLOG / +1.0000000E+002 +2.6800000E+027 -4.2600000E+000 +3.3305600E+004 /
PLOG / +1.0000000E+003 +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 /
CH2CHOCH2<=>CH2CH2CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +8.0100000E-092 +2.7800000E+001 -3.7321200E+004 /
PLOG / +1.0000000E-002 +7.7800000E-011 +3.7000000E+000 -2.7669000E+003 /
PLOG / +1.0000000E-001 +5.1100000E+015 -2.7600000E+000 +1.5937600E+004 /
PLOG / +1.0000000E+000 +4.4800000E+025 -5.2000000E+000 +2.1532200E+004 /
PLOG / +1.0000000E+001 +3.9700000E+034 -7.4100000E+000 +2.8116900E+004 /
PLOG / +1.0000000E+002 +5.6200000E+022 -3.5600000E+000 +2.5806700E+004 /
PLOG / +1.0000000E+003 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 /
CH2CHOCH2<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +4.9300000E+024 -5.0500000E+000 +2.0108400E+004 /
PLOG / +1.0000000E-002 +2.1400000E+028 -5.8000000E+000 +2.2219400E+004 /
PLOG / +1.0000000E-001 +1.9300000E+032 -6.6400000E+000 +2.5108200E+004 /
PLOG / +1.0000000E+000 +8.6000000E+034 -7.1100000E+000 +2.8209100E+004 /
PLOG / +1.0000000E+001 +2.1700000E+034 -6.6400000E+000 +3.0647600E+004 /
PLOG / +1.0000000E+002 +4.1700000E+028 -4.7100000E+000 +3.1231900E+004 /
PLOG / +1.0000000E+003 +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 /
CH2CHOCH2<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +8.2300000E+026 -5.8400000E+000 +1.9356900E+004 /
PLOG / +1.0000000E-002 +1.3200000E+029 -6.2100000E+000 +2.1293600E+004 /
PLOG / +1.0000000E-001 +3.4700000E+032 -6.9600000E+000 +2.4197300E+004 /
PLOG / +1.0000000E+000 +1.4400000E+036 -7.7600000E+000 +2.8007800E+004 /
PLOG / +1.0000000E+001 +9.7200000E+037 -8.0200000E+000 +3.2394600E+004 /
PLOG / +1.0000000E+002 +2.4300000E+031 -5.8100000E+000 +3.4295800E+004 /
PLOG / +1.0000000E+003 +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 /
CH2CH2CHO<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +6.8900000E-069 +2.1500000E+001 +2.6380000E+003 /
PLOG / +1.0000000E-002 +5.3400000E-033 +1.1100000E+001 +1.6749100E+004 /
PLOG / +1.0000000E-001 +6.1100000E+026 -6.0100000E+000 +4.4116700E+004 /
PLOG / +1.0000000E+000 +8.0400000E+035 -8.3100000E+000 +4.6919700E+004 /
PLOG / +1.0000000E+001 +5.5200000E+040 -9.1900000E+000 +5.0508700E+004 /
PLOG / +1.0000000E+002 +5.8500000E+035 -7.1800000E+000 +5.2038400E+004 /
PLOG / +1.0000000E+003 +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 /
CH2CH2CHO<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +1.6100000E+010 -1.2400000E+000 +3.2371300E+004 /
PLOG / +1.0000000E-002 +5.8400000E+015 -2.6100000E+000 +3.2878400E+004 /
PLOG / +1.0000000E-001 +3.6400000E+023 -4.6000000E+000 +3.4275300E+004 /
PLOG / +1.0000000E+000 +7.5800000E+031 -6.6300000E+000 +3.7895400E+004 /
PLOG / +1.0000000E+001 +2.8600000E+032 -6.3000000E+000 +3.9990700E+004 /
PLOG / +1.0000000E+002 +1.5700000E+023 -3.1400000E+000 +3.8011700E+004 /
PLOG / +1.0000000E+003 +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 /
CH2CH2CHO<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +2.9000000E+032 -7.2400000E+000 +2.5687500E+004 /
PLOG / +1.0000000E-002 +5.3000000E+033 -7.2800000E+000 +2.7100600E+004 /
PLOG / +1.0000000E-001 +2.0000000E+035 -7.4100000E+000 +2.9027300E+004 /
PLOG / +1.0000000E+000 +1.0100000E+034 -6.7000000E+000 +3.0018100E+004 /
PLOG / +1.0000000E+001 +9.7600000E+027 -4.6300000E+000 +2.8923900E+004 /
PLOG / +1.0000000E+002 +2.1100000E+019 -1.8500000E+000 +2.6239800E+004 /
PLOG / +1.0000000E+003 +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 /
C2H3+CH2O<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +2.6000000E+004 +2.2600000E+000 +1.5103000E+003 /
PLOG / +1.0000000E-002 +5.1300000E+004 +2.1700000E+000 +1.6755000E+003 /
PLOG / +1.0000000E-001 +3.9900000E+005 +1.9100000E+000 +2.2183000E+003 /
PLOG / +1.0000000E+000 +1.7500000E+007 +1.4500000E+000 +3.4280000E+003 /
PLOG / +1.0000000E+001 +1.3500000E+009 +9.3300000E-001 +5.1730000E+003 /
PLOG / +1.0000000E+002 +2.2400000E+011 +3.5700000E-001 +8.0013000E+003 /
PLOG / +1.0000000E+003 +6.0100000E+005 +2.0900000E+000 +7.8956000E+003 /
C2H3+CH2O<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 \COMMENT:
PLOG / +1.0000000E-003 +1.1100000E+007 +1.0900000E+000 +1.8072000E+003 /
PLOG / +1.0000000E-002 +2.4700000E+007 +9.9300000E-001 +1.9949000E+003 /
PLOG / +1.0000000E-001 +2.4700000E+008 +7.0400000E-001 +2.5962000E+003 /
PLOG / +1.0000000E+000 +1.4200000E+010 +2.0900000E-001 +3.9342000E+003 /
PLOG / +1.0000000E+001 +3.4500000E+013 -7.2600000E-001 +6.9443000E+003 /
PLOG / +1.0000000E+002 +3.3100000E+014 -8.6600000E-001 +1.0965700E+004 /
PLOG / +1.0000000E+003 +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+CH3O2 \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+CH3O2<=>C3H5O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT:
PLOG / +1.0000000E-002 +3.3300000E+012 -1.5800000E-001 -1.4170000E+003 /
PLOG / +1.0000000E-001 +1.6600000E+014 -6.4200000E-001 -3.4910000E+002 /
PLOG / +1.0000000E+000 +2.5950000E+017 -1.5200000E+000 +2.3792000E+003 /
PLOG / +1.0000000E+001 +9.7800000E+014 -6.8400000E-001 +3.6153000E+003 /
PLOG / +1.0000000E+002 +5.4700000E+003 +2.7400000E+000 +1.1444000E+003 /
C3H5-A+CH3O2<=>AC4H7OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT:
PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 /
PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 /
PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 /
PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 /
PLOG / +1.0000000E+002 +3.4000000E+029 -5.2800000E+000 +4.5398000E+003 /
AC4H7OOH<=>C3H5O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT:
PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 /
PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 /
PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 /
PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 /
PLOG / +1.0000000E+002 +2.5600000E+027 -3.6100000E+000 +4.6333100E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C3H6+OH<=>C3H5OH+H +2.2900000E+013 +7.0000000E-002 +1.0580000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +2.6700000E+013 +5.0000000E-002 +1.0611000E+004 /
PLOG / +1.0000000E-002 +2.7500000E+013 +5.0000000E-002 +1.0623000E+004 /
PLOG / +1.3000000E-002 +2.8700000E+013 +4.0000000E-002 +1.0634000E+004 /
PLOG / +2.5000000E-002 +1.5900000E+014 -1.6000000E-001 +1.1125000E+004 /
PLOG / +1.0000000E-001 +3.1000000E+014 -2.2000000E-001 +1.1407000E+004 /
PLOG / +1.3150000E-001 +3.7800000E+014 -2.4000000E-001 +1.1458000E+004 /
PLOG / +1.0000000E+000 +9.1500000E+007 +1.4200000E+000 +1.0087000E+004 /
PLOG / +1.0000000E+001 +3.6600000E+005 +2.1400000E+000 +1.0410000E+004 /
PLOG / +1.0000000E+002 +8.1900000E+002 +2.8400000E+000 +1.0481000E+004 /
C3H6+OH<=>C2H3OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 /
PLOG / +1.0000000E-002 +1.8200000E+004 +2.1000000E+000 +1.1620000E+003 /
PLOG / +1.3000000E-002 +2.0400000E+003 +2.4800000E+000 +1.1280000E+003 /
PLOG / +2.5000000E-002 +2.8800000E+002 +2.8000000E+000 +1.1520000E+003 /
PLOG / +1.0000000E-001 +1.4000000E+001 +3.2100000E+000 +1.2080000E+003 /
PLOG / +1.3150000E-001 +7.7100000E+000 +3.2900000E+000 +1.2160000E+003 /
PLOG / +1.0000000E+000 +1.1300000E+004 +2.5000000E+000 +3.2380000E+003 /
PLOG / +1.0000000E+001 +2.4100000E+019 -1.7400000E+000 +1.3107000E+004 /
PLOG / +1.0000000E+002 +3.3000000E-001 +3.7000000E+000 +3.6650000E+003 /
C3H6+OH<=>IC3H5OH+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 /
PLOG / +1.0000000E-002 +4.8400000E-001 +2.9800000E+000 +7.0400000E+002 /
PLOG / +1.3000000E-002 +3.1300000E-001 +3.0400000E+000 +7.2100000E+002 /
PLOG / +2.5000000E-002 +9.3300000E-003 +3.6200000E+000 +6.7700000E+002 /
PLOG / +1.0000000E-001 +4.6400000E-005 +4.4800000E+000 +6.8700000E+002 /
PLOG / +1.3150000E-001 +2.7100000E-005 +4.5600000E+000 +7.0700000E+002 /
PLOG / +1.0000000E+000 +7.6500000E-007 +5.0500000E+000 +8.7400000E+002 /
PLOG / +1.0000000E+001 +2.6400000E+015 -8.0000000E-001 +1.2728000E+004 /
PLOG / +1.0000000E+002 +4.8700000E-004 +4.3200000E+000 +4.0200000E+003 /
C3H6+OH<=>SC3H5OH+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT: SINEAD, MOD 0509 KWZ
PLOG / +1.3000000E-003 +3.4700000E+006 +1.5300000E+000 +4.2880000E+003 /
PLOG / +1.0000000E-002 +1.0800000E+007 +1.3400000E+000 +4.5760000E+003 /
PLOG / +1.3000000E-002 +9.7600000E+006 +1.3300000E+000 +4.5890000E+003 /
PLOG / +2.5000000E-002 +5.1400000E+006 +1.3600000E+000 +4.5940000E+003 /
PLOG / +1.0000000E-001 +3.1300000E+005 +1.6900000E+000 +4.6030000E+003 /
PLOG / +1.3150000E-001 +1.3900000E+005 +1.8000000E+000 +4.6030000E+003 /
PLOG / +1.0000000E+000 +1.0300000E+002 +2.8300000E+000 +4.5300000E+003 /
PLOG / +1.0000000E+001 +3.4000000E-002 +3.8900000E+000 +4.3900000E+003 /
PLOG / +1.0000000E+002 +4.4600000E-006 +5.0300000E+000 +4.1320000E+003 /
C3H6+OH<=>CH3CHO+CH3 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 /
PLOG / +1.0000000E-002 +5.9400000E+003 +2.0100000E+000 -5.6000000E+002 /
PLOG / +1.3000000E-002 +1.1000000E+003 +2.2200000E+000 -6.8000000E+002 /
PLOG / +2.5000000E-002 +1.0700000E+002 +2.5000000E+000 -7.5900000E+002 /
PLOG / +1.0000000E-001 +7.8300000E-001 +3.1000000E+000 -9.1900000E+002 /
PLOG / +1.3150000E-001 +3.0700000E-001 +3.2200000E+000 -9.4600000E+002 /
PLOG / +1.0000000E+000 +3.1600000E-004 +4.0500000E+000 -1.1440000E+003 /
PLOG / +1.0000000E+001 +7.5900000E-006 +4.4900000E+000 -6.8000000E+002 /
PLOG / +1.0000000E+002 +5.4500000E-005 +4.2200000E+000 +1.1410000E+003 /
C3H6+OH<=>C3H6OH1-2 +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +2.3000000E+078 -2.0700000E+001 +3.2402000E+004 /
PLOG / +1.0000000E-002 +2.7400000E+077 -2.0000000E+001 +3.3874000E+004 /
PLOG / +1.3000000E-002 +1.0700000E+076 -1.9580000E+001 +3.2874000E+004 /
PLOG / +2.5000000E-002 +3.6800000E+073 -1.8790000E+001 +3.1361000E+004 /
PLOG / +1.0000000E-001 +1.0400000E+068 -1.7010000E+001 +2.7909000E+004 /
PLOG / +1.3150000E-001 +7.2300000E+066 -1.6640000E+001 +2.7162000E+004 /
PLOG / +1.0000000E+000 +1.9500000E+059 -1.4170000E+001 +2.3079000E+004 /
PLOG / +1.0000000E+001 +7.5800000E+053 -1.2230000E+001 +2.2976000E+004 /
PLOG / +1.0000000E+002 +1.4300000E+048 -1.0230000E+001 +2.3772000E+004 /
DUP
C3H6+OH<=>C3H6OH1-2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +6.4100000E+059 -1.5840000E+001 +1.1594000E+004 /
PLOG / +1.0000000E-002 +7.2800000E+059 -1.5510000E+001 +1.2898000E+004 /
PLOG / +1.3000000E-002 +2.7900000E+059 -1.5340000E+001 +1.2913000E+004 /
PLOG / +2.5000000E-002 +2.6500000E+058 -1.4930000E+001 +1.2936000E+004 /
PLOG / +1.0000000E-001 +1.3500000E+056 -1.4040000E+001 +1.2945000E+004 /
PLOG / +1.3150000E-001 +3.9800000E+055 -1.3850000E+001 +1.2887000E+004 /
PLOG / +1.0000000E+000 +1.5500000E+050 -1.2040000E+001 +1.1493000E+004 /
PLOG / +1.0000000E+001 +6.4100000E+041 -9.3500000E+000 +8.9210000E+003 /
PLOG / +1.0000000E+002 +2.3000000E+032 -6.3100000E+000 +6.0880000E+003 /
DUP
C3H6+OH<=>C3H6OH2-1 +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +2.1400000E+059 -1.5840000E+001 +1.1594000E+004 /
PLOG / +1.0000000E-002 +2.4300000E+059 -1.5510000E+001 +1.2898000E+004 /
PLOG / +1.3000000E-002 +9.3000000E+058 -1.5340000E+001 +1.2913000E+004 /
PLOG / +2.5000000E-002 +8.8300000E+057 -1.4930000E+001 +1.2936000E+004 /
PLOG / +1.0000000E-001 +4.5000000E+055 -1.4040000E+001 +1.2945000E+004 /
PLOG / +1.3150000E-001 +1.3300000E+055 -1.3850000E+001 +1.2887000E+004 /
PLOG / +1.0000000E+000 +5.1800000E+049 -1.2040000E+001 +1.1493000E+004 /
PLOG / +1.0000000E+001 +2.1400000E+041 -9.3500000E+000 +8.9210000E+003 /
PLOG / +1.0000000E+002 +7.6500000E+031 -6.3100000E+000 +6.0880000E+003 /
DUP
C3H6+OH<=>C3H6OH2-1 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT:
PLOG / +1.3000000E-003 +7.6800000E+077 -2.0700000E+001 +3.2402000E+004 /
PLOG / +1.0000000E-002 +9.1300000E+076 -2.0000000E+001 +3.3874000E+004 /
PLOG / +1.3000000E-002 +3.5500000E+075 -1.9580000E+001 +3.2874000E+004 /
PLOG / +2.5000000E-002 +1.2300000E+073 -1.8790000E+001 +3.1361000E+004 /
PLOG / +1.0000000E-001 +3.4500000E+067 -1.7010000E+001 +2.7909000E+004 /
PLOG / +1.3150000E-001 +2.4100000E+066 -1.6640000E+001 +2.7162000E+004 /
PLOG / +1.0000000E+000 +6.5000000E+058 -1.4170000E+001 +2.3079000E+004 /
PLOG / +1.0000000E+001 +2.5300000E+053 -1.2230000E+001 +2.2976000E+004 /
PLOG / +1.0000000E+002 +4.7800000E+047 -1.0230000E+001 +2.3772000E+004 /
DUP
!===========================================================================================================
!\SUBSPECIES: \C3H5OH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH2CCH2OH+H<=>C3H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C3H5OH+H<=>CH2CCH2OH+H2 +3.9000000E+005 +2.5000000E+000 +5.8210000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C3H5OH+O2<=>CH2CCH2OH+HO2 +4.0000000E+013 +0.0000000E+000 +6.0690000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C3H5OH+OH<=>CH2CCH2OH+H2O +5.0600000E+012 +0.0000000E+000 +5.9600000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C3H5OH+CH3<=>CH2CCH2OH+CH4 +2.4000000E+011 +0.0000000E+000 +8.0300000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
CH2CCH2OH+H2O2<=>C3H5OH+HO2 +3.0100000E+009 +0.0000000E+000 +2.5830000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
CH2CCH2OH<=>C2H2+CH2OH +2.1630000E+040 -8.3100000E+000 +4.5110000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: ARE ALL DECOMPOSITION RATE CONSTANTS FROM A RELIABLE/CONSISTENT SOURCE?
CH2CCH2OH<=>CH2O+C2H3 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT:
CH2CCH2OH<=>C2H3CHO+H +1.1100000E+011 +4.8000000E-001 +3.6770000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT:
CH2CCH2OH<=>HCO+C2H4 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
CH2CCH2OH+O2=>CH2OH+CO+CH2O +4.3350000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C3H5O+O2<=>C2H3CHO+HO2 +1.0000000E+012 +0.0000000E+000 +6.0000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C3H5OH
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \C3H6OH2-1/C3H6OH2-1
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
CH3COCH3+H<=>C3H6OH2-1 +8.0000000E+012 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H.
IC3H5OH+H<=>C3H6OH2-1 +6.2500000E+011 +5.1000000E-001 +4.0200000E+003 !\AUTHOR: !\REF:BASED ON IC4H8+H<=>IC4H9 !\COMMENT:
C2H5CHO+H<=>C3H6OH1-2 +8.0000000E+012 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H.
C3H5-T+OH<=>IC3H5OH +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:REVERSE BY ANALOGY HCO+OH -->PRODUCTS !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA
!___________________________________________________________________________________________________________
C3H6OH2-1+O2<=>CH3COCH3+HO2 +1.5000000E+012 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT:
C3H6OH1-2+O2<=>C2H5CHO+HO2 +1.5000000E+012 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________-
C3H6OH1-2+O2<=>HOC3H6O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT:
C3H6OH2-1+O2<=>HOC3H6O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT: !not existing in Aramco 1.3, lumped for now.
HOC3H6O2=>CH3CHO+CH2O+OH +1.2500000E+010 +0.0000000E+000 +1.8900000E+004 !\AUTHOR: !\ !\COMMENT: ESTIMATED
!C3H6OH1-2+O2<=>TQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.05E+114 -33.81 24741/
!PLOG/ 0.01 2.13E+114 -33.44 26448/
!PLOG/ 0.1 1.62E+110 -31.75 26612/
!PLOG/ 1 6.00E+101 -28.79 25197/
!PLOG/ 10 5.36E+89 -24.76 22402/
!PLOG/ 40 1.55E+81 -21.95 20197/
!PLOG/ 100 1.51E+75 -20 18578/
!PLOG/ 200 3.16E+70 -18.48 17287/
!
!C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.21E+26 -5.09 5755/
!PLOG/ 0.01 1.41E+31 -6.55 8781/
!PLOG/ 0.1 5.08E+34 -7.53 11702/
!PLOG/ 1 1.67E+34 -7.27 13418/
!PLOG/ 10 2.82E+28 -5.41 13318/
!PLOG/ 40 2.50E+22 -3.52 12314/
!PLOG/ 100 2.82E+17 -1.99 11286/
!PLOG/ 200 1.93E+13 -0.71 10340/
!DUP
!C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 2.45E+21 -4.19 6837/
!PLOG/ 0.01 1.40E+30 -6.75 11554/
!PLOG/ 0.1 9.11E+39 -9.56 17834/
!PLOG/ 1 5.16E+42 -10.17 22412/
!PLOG/ 10 6.07E+32 -6.94 22738/
!PLOG/ 40 3.88E+20 -3.14 20677/
!PLOG/ 100 3.32E+10 -0.03 18552/
!PLOG/ 200 1.22E+02 2.57 16623/
!DUP
!C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.26E+25 -4.69 5755/
!PLOG/ 0.01 1.44E+30 -6.15 8785/
!PLOG/ 0.1 4.78E+33 -7.11 11695/
!PLOG/ 1 1.40E+33 -6.84 13395/
!PLOG/ 10 2.12E+27 -4.96 13277/
!PLOG/ 40 1.78E+21 -3.07 12265/
!PLOG/ 100 1.97E+16 -1.53 11234/
!PLOG/ 200 1.32E+12 -0.25 10285/
!DUP
!C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 3.22E+23 -4.69 5341/
!PLOG/ 0.01 4.80E+28 -6.18 8461/
!PLOG/ 0.1 1.71E+32 -7.16 11410/
!PLOG/ 1 1.53E+32 -7.02 13378/
!PLOG/ 10 5.55E+29 -6.14 15100/
!PLOG/ 40 1.72E+26 -4.97 15849/
!PLOG/ 100 4.46E+21 -3.51 15644/
!PLOG/ 200 5.06E+16 -1.96 14979/
!DUP
!C3H6OH1-2+O2<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 6.36E+104 -33.74 22390/
!PLOG/ 0.01 7.96E+103 -33.01 22966/
!PLOG/ 0.1 6.99E+96 -30.48 20584/
!PLOG/ 1 1.04E+88 -27.47 16629/
!PLOG/ 10 3.13E+96 -29.62 20346/
!PLOG/ 40 2.79E+105 -32.04 24971/
!PLOG/ 100 4.64E+109 -33.12 27657/
!PLOG/ 200 2.06E+111 -33.48 29197/
!C3H6OH1-2+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 3.03E+37 -8.35 6940/
!PLOG/ 0.01 1.07E+42 -9.64 9965/
!PLOG/ 0.1 9.22E+43 -10.12 12427/
!PLOG/ 1 1.14E+42 -9.42 13806/
!PLOG/ 10 1.80E+38 -8.13 15131/
!PLOG/ 40 1.61E+34 -6.8 15691/
!PLOG/ 100 7.00E+29 -5.41 15552/
!PLOG/ 200 3.74E+25 -4.06 15118/
!C3H6OH1-2+O2<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.18E+118 -37.6 26229 /
!PLOG/ 0.01 1.91E+131 -40.73 34079/
!PLOG/ 0.1 5.81E+138 -42.17 40750/
!PLOG/ 1 5.05E+134 -40.19 43580/
!PLOG/ 10 2.07E+117 -34.26 41516/
!PLOG/ 40 1.71E+101 -29.04 38094/
!PLOG/ 100 1.25E+89 -25.15 35203/
!PLOG/ 200 2.98E+79 -22.09 32802/
!C3H6OH1-2+O2<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 2.11E+18 -2.87 6870/
!PLOG/ 0.01 3.02E+27 -5.54 11842/
!PLOG/ 0.1 1.36E+37 -8.29 18165/
!PLOG/ 1 1.21E+39 -8.66 22517/
!PLOG/ 10 1.53E+28 -5.13 22530/
!PLOG/ 40 2.72E+15 -1.16 20283/
!PLOG/ 100 1.06E+05 2.06 18044/
!PLOG/ 200 2.30E-04 4.73 16037/
!C3H6OH1-2+O2<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.76E+53 -19.87 9019/
!PLOG/ 0.01 4.68E+67 -23.92 11892/
!PLOG/ 0.1 2.07E+91 -30.58 17347/
!PLOG/ 1 2.84E+100 -32.4 20041/
!PLOG/ 10 1.16E+115 -35.81 27656/
!PLOG/ 40 4.87E+123 -37.83 33314/
!PLOG/ 100 7.95E+124 -37.82 35683/
!PLOG/ 200 4.58E+122 -36.86 36374/
!C3H6OH1-2+O2<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.42E+32 -6.95 6210/
!PLOG/ 0.01 5.19E+36 -8.24 9233/
!PLOG/ 0.1 5.77E+38 -8.76 11715/
!PLOG/ 1 2.86E+36 -7.95 12823/
!PLOG/ 10 1.37E+32 -6.51 13646/
!PLOG/ 40 2.15E+29 -5.56 14541/
!PLOG/ 100 1.20E+26 -4.51 14778/
!PLOG/ 200 3.31E+22 -3.37 14606/
!TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 9.73E+65 -18.5 42975/
!PLOG/ 0.01 1.04E+64 -17.25 44419/
!PLOG/ 0.1 7.90E+59 -15.59 44504/
!PLOG/ 1 9.35E+53 -13.49 43566/
!PLOG/ 10 4.13E+44 -10.39 41279/
!PLOG/ 40 6.57E+38 -8.49 39745/
!PLOG/ 100 8.32E+34 -7.23 38675/
!PLOG/ 200 9.46E+31 -6.28 37849/
!DUP
!TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 5.27E+64 -18 42872/
!PLOG/ 0.01 4.82E+62 -16.74 44284/
!PLOG/ 0.1 3.42E+58 -15.07 44348/
!PLOG/ 1 4.05E+52 -12.97 43402/
!PLOG/ 10 1.93E+43 -9.88 41120/
!PLOG/ 40 3.28E+37 -7.99 39593/
!PLOG/ 100 4.35E+33 -6.74 38527/
!PLOG/ 200 5.13E+30 -5.79 37706/
!DUP
!TQJC3H6OH<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 3.78E+50 -12.91 31539/
!PLOG/ 0.01 1.42E+45 -10.94 30864/
!PLOG/ 0.1 1.50E+40 -9.21 29932/
!PLOG/ 1 3.12E+35 -7.64 28864/
!PLOG/ 10 2.73E+29 -5.67 27243/
!PLOG/ 40 8.88E+25 -4.54 26272/
!PLOG/ 100 4.60E+23 -3.8 25622/
!PLOG/ 200 9.08E+21 -3.25 25131/
!TQJC3H6OH<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 9.16E+62 -18.02 45297/
!PLOG/ 0.01 2.56E+62 -17.1 47393/
!PLOG/ 0.1 1.25E+59 -15.61 47984/
!PLOG/ 1 1.97E+53 -13.49 47281/
!PLOG/ 10 1.91E+43 -10.15 44926/
!PLOG/ 40 7.68E+36 -8.05 43267/
!PLOG/ 100 3.49E+32 -6.64 42089/
!PLOG/ 200 1.77E+29 -5.57 41173/
!TQJC3H6OH<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 9.57E+58 -15.99 38293/
!PLOG/ 0.01 7.27E+54 -14.25 38593/
!PLOG/ 0.1 8.30E+49 -12.44 38031/
!PLOG/ 1 1.90E+44 -10.51 36905/
!PLOG/ 10 2.18E+36 -7.9 34865/
!PLOG/ 40 4.10E+31 -6.36 33581/
!PLOG/ 100 3.00E+28 -5.35 32704/
!PLOG/ 200 1.34E+26 -4.59 32035/
!TQC3H6OI<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 8.09E+38 -9.91 19096/
!PLOG/ 0.01 9.09E+39 -9.93 19135/
!PLOG/ 0.1 1.89E+41 -10.02 19407/
!PLOG/ 1 7.47E+23 -4.1 14658/
!PLOG/ 10 2.95E+33 -6.75 18685/
!PLOG/ 40 4.24E+36 -7.56 20307/
!PLOG/ 100 7.83E+36 -7.54 20747/
!PLOG/ 200 7.63E+35 -7.17 20641/
!QC3H5OHP<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 3.29E+57 -15.64 28576/
!PLOG/ 0.01 9.65E+58 -15.75 29927/
!PLOG/ 0.1 2.19E+50 -12.66 28547/
!PLOG/ 1 1.67E+49 -12.05 29204/
!PLOG/ 10 7.08E+40 -9.26 27188/
!PLOG/ 40 1.32E+30 -5.82 24071/
!PLOG/ 100 1.15E+30 -5.8 24053/
!PLOG/ 200 1.12E+30 -5.8 24050/
!QC3H5OHP<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.11E+51 -12.97 28497/
!PLOG/ 0.01 5.58E+51 -12.87 29529/
!PLOG/ 0.1 3.03E+44 -10.28 28326/
!PLOG/ 1 1.42E+44 -9.98 28986/
!PLOG/ 10 9.69E+37 -7.93 27491/
!PLOG/ 40 5.90E+29 -5.3 25095/
!PLOG/ 100 5.27E+29 -5.29 25081/
!PLOG/ 200 5.15E+29 -5.28 25078/
!TQC3H5OHI<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.10E+31 -7.21 14640/
!PLOG/ 0.01 1.37E+32 -7.24 14716/
!PLOG/ 0.1 3.34E+33 -7.35 15127/
!PLOG/ 1 1.86E+23 -3.68 12864/
!PLOG/ 10 9.88E+31 -6.23 16040/
!PLOG/ 40 1.25E+34 -6.78 17056/
!PLOG/ 100 7.73E+33 -6.67 17176/
!PLOG/ 200 2.13E+33 -6.45 17170/
!TQC3H5OHI<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 6.01E+27 -7.27 14658/
!PLOG/ 0.01 7.78E+28 -7.3 14733/
!PLOG/ 0.1 3.27E+30 -7.48 15191/
!PLOG/ 1 2.81E+17 -2.82 12336/
!PLOG/ 10 1.92E+26 -5.22 16146/
!PLOG/ 40 7.61E+27 -5.49 17483/
!PLOG/ 100 1.91E+26 -4.86 17429/
!PLOG/ 200 2.94E+24 -4.18 17285/
!
!C3H6OH2-1+O2<=>IQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 3.34E+111 -32.67 25143/
!PLOG/ 0.01 4.84E+107 -31.05 25460/
!PLOG/ 0.1 2.41E+100 -28.42 24474/
!PLOG/ 1 4.55E+89 -24.78 22176/
!PLOG/ 10 1.14E+76 -20.31 18721/
!PLOG/ 40 9.25E+66 -17.35 16238/
!PLOG/ 100 6.20E+60 -15.36 14499/
!PLOG/ 200 1.30E+56 -13.86 13159/
!
!C3H6OH2-1+O2<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.59E+15 -1.63 8947/
!PLOG/ 0.01 5.07E+20 -3.24 11938/
!PLOG/ 0.1 5.00E+25 -4.66 15251/
!PLOG/ 1 3.18E+26 -4.79 17388/
!PLOG/ 10 6.00E+20 -2.95 17297/
!PLOG/ 40 1.70E+14 -0.91 16099/
!PLOG/ 100 7.91E+08 0.73 14913/
!PLOG/ 200 3.03E+04 2.08 13854/
!
!C3H6OH2-1+O2<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.12E+102 -32.4 23496/
!PLOG/ 0.01 4.23E+95 -30.04 22067/
!PLOG/ 0.1 3.45E+83 -26.08 17114/
!PLOG/ 1 8.16E+82 -25.61 16198/
!PLOG/ 10 1.04E+97 -29.54 22648/
!PLOG/ 40 7.25E+103 -31.42 26487/
!PLOG/ 100 2.48E+106 -32.06 28397/
!PLOG/ 200 1.39E+107 -32.2 29446/
!
!C3H6OH2-1+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 4.39E+48 -11.88 11603/
!PLOG/ 0.01 9.82E+50 -12.49 14143/
!PLOG/ 0.1 3.43E+49 -11.94 15561/
!PLOG/ 1 2.43E+45 -10.56 16415/
!PLOG/ 10 4.98E+39 -8.68 17473/
!PLOG/ 40 7.99E+33 -6.83 17502/
!PLOG/ 100 1.02E+29 -5.28 17165/
!PLOG/ 200 7.18E+24 -3.99 16747/
!
!C3H6OH2-1+O2<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 2.91E+40 -9.23 10830/
!PLOG/ 0.01 9.66E+43 -10.2 13698/
!PLOG/ 0.1 1.34E+44 -10.13 15661/
!PLOG/ 1 2.57E+41 -9.18 17047/
!PLOG/ 10 1.82E+36 -7.46 18330/
!PLOG/ 40 8.82E+29 -5.44 18205/
!PLOG/ 100 1.74E+24 -3.65 17600/
!PLOG/ 200 2.16E+19 -2.12 16925/
!
!C3H6OH2-1+O2<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.03E+115 -35.13 25407/
!PLOG/ 0.01 1.10E+129 -38.89 32891/
!PLOG/ 0.1 5.15E+135 -40.38 38573/
!PLOG/ 1 7.27E+129 -38.13 39933/
!PLOG/ 10 4.50E+112 -32.49 37045/
!PLOG/ 40 7.72E+97 -27.79 33612/
!PLOG/ 100 5.17E+86 -24.26 30799/
!PLOG/ 200 4.70E+77 -21.41 28440/
!
!C3H6OH2-1+O2<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 5.10E+24 -4.31 13009/
!PLOG/ 0.01 6.91E+33 -6.97 17935/
!PLOG/ 0.1 1.74E+41 -9.03 23613/
!PLOG/ 1 2.26E+36 -7.32 25633/
!PLOG/ 10 3.15E+17 -1.4 22782/
!PLOG/ 40 9.35E+00 3.71 19114/
!PLOG/ 100 5.59E-12 7.46 16156/
!PLOG/ 200 1.27E-21 10.41 13733/
!
!C3H6OH2-1+O2<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 3.06E+33 -7.24 11476/
!PLOG/ 0.01 6.56E+42 -9.92 17197/
!PLOG/ 0.1 8.24E+46 -10.95 22090/
!PLOG/ 1 4.48E+38 -8.22 23019/
!PLOG/ 10 1.01E+18 -1.77 19496/
!PLOG/ 40 1.16E+01 3.44 15637/
!PLOG/ 100 4.85E-12 7.23 12599/
!PLOG/ 200 8.64E-22 10.21 10126/
!!
!IQJC3H6OH<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 3.58E+71 -20.62 52656/
!PLOG/ 0.01 9.67E+71 -20.08 54935/
!PLOG/ 0.1 3.39E+67 -18.18 55330/
!PLOG/ 1 7.26E+58 -15.09 54016/
!PLOG/ 10 4.57E+46 -11.01 51172/
!PLOG/ 40 4.31E+38 -8.38 49054/
!PLOG/ 100 2.12E+33 -6.66 47587/
!PLOG/ 200 2.72E+29 -5.41 46486/
!!
!IQJC3H6OH<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.04E+45 -11.2 31755/
!PLOG/ 0.01 2.90E+40 -9.62 30945/
!PLOG/ 0.1 4.85E+35 -8.01 29850/
!PLOG/ 1 2.62E+30 -6.28 28498/
!PLOG/ 10 3.37E+24 -4.37 26873/
!PLOG/ 40 9.75E+20 -3.23 25861/
!PLOG/ 100 5.61E+18 -2.52 25208/
!PLOG/ 200 1.44E+17 -2.01 24740/
!
!IQJC3H6OH<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.36E+50 -12.93 36743/
!PLOG/ 0.01 3.36E+45 -11.27 36143/
!PLOG/ 0.1 1.13E+40 -9.41 34990/
!PLOG/ 1 5.93E+33 -7.33 33438/
!PLOG/ 10 4.24E+26 -5 31502/
!PLOG/ 40 1.97E+22 -3.61 30275/
!PLOG/ 100 3.43E+19 -2.72 29477/
!PLOG/ 200 3.69E+17 -2.09 28900/
!
!IQC3H6OT<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 9.82E+39 -9.95 20737/
!PLOG/ 0.01 1.19E+41 -9.97 20814/
!PLOG/ 0.1 2.60E+42 -10.07 21229/
!PLOG/ 1 2.63E+32 -6.47 19139/
!PLOG/ 10 1.32E+40 -8.68 22120/
!PLOG/ 40 4.04E+41 -9.03 23000/
!PLOG/ 100 9.07E+40 -8.77 23008/
!PLOG/ 200 6.70E+39 -8.38 22782/
!
!IQC3H6OT<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 2.04E+37 -9.27 20741/
!PLOG/ 0.01 2.54E+38 -9.29 20821/
!PLOG/ 0.1 7.13E+39 -9.42 21267/
!PLOG/ 1 2.95E+28 -5.34 18891/
!PLOG/ 10 1.31E+36 -7.46 22106/
!PLOG/ 40 2.19E+37 -7.68 23084/
!PLOG/ 100 1.39E+36 -7.22 23018/
!PLOG/ 200 2.67E+34 -6.63 22672/
!
!IQC3H5OHPJ<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 4.25E+16 -3.66 19364/
!PLOG/ 0.01 2.98E+33 -8.01 27106/
!PLOG/ 0.1 3.46E+38 -8.83 31412/
!PLOG/ 1 7.07E+28 -5.46 29633/
!PLOG/ 10 2.01E+13 -0.43 25278/
!PLOG/ 40 1.43E+13 -0.38 25238/
!PLOG/ 100 1.38E+13 -0.38 25234/
!PLOG/ 200 1.37E+13 -0.37 25233/
!
!IQC3H5OHPJ<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 1.12E+25 -5.59 19349/
!PLOG/ 0.01 7.20E+32 -7.6 23093/
!PLOG/ 0.1 2.22E+34 -7.65 25130/
!PLOG/ 1 2.40E+27 -5.28 23663/
!PLOG/ 10 2.24E+17 -2.04 20810/
!PLOG/ 40 1.82E+17 -2.01 20786/
!PLOG/ 100 1.78E+17 -2.01 20783/
!PLOG/ 200 1.77E+17 -2.01 20782/
!
!IQC3H5OHPJ<=>AC3H5OOH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT:
!PLOG/ 0.001 6.07E+13 -4.21 22478/
!PLOG/ 0.01 9.74E+39 -10.89 33616/
!PLOG/ 0.1 2.18E+49 -12.65 40359/
!PLOG/ 1 3.32E+37 -8.42 38539/
!PLOG/ 10 2.34E+16 -1.56 32712/
!PLOG/ 40 1.44E+16 -1.49 32656/
!PLOG/ 100 1.38E+16 -1.48 32651/
!PLOG/ 200 1.37E+16 -1.48 32649/
!
!!TQJC3H6OH=>CH3CHO+CH2O+OH 1.250E+011 0.000 18900.0 !\AUTHOR: !\REF:CURRAN ESTIMATE
!===========================================================================================================
!\ENDSUBSPECIES: \C3H6OH2-1/C3H6OH2-1
!===========================================================================================================
!!==============================================================================
!!\SUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3
!!==============================================================================
!CY(COC)COH+OH=>C2H2OH+CH2O+H2O 1.26E3 2.97 -2660.6 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, COMBUST AND FLAME, 2011, 158, 726-731 !\COMMENT:
!CY(COC)COH+OH=>C2H3CHO+OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
!CY(COC)COH+OH=>CH2CO+CH2OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
!CY(COC)COH+HO2=>C2H2OH+CH2O+H2O2 1.4E-5 5.26 8267.9 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, IJCK, 2012, 44, 155-164 !\COMMENT:
!CY(COC)COH+HO2=>C2H3CHO+OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
!CY(COC)COH+HO2=>CH2CO+CH2OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
!
!CCY(COC)OH+OH=>CH3CHCO+OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
!CCY(COC)OH+HO2=>CH3CHCO+OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
!
!CY(CCOC)OH+OH=>CH2O+CH2CO+H+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
!CY(CCOC)OH+OH=>CH2O+C2H2OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
!CY(CCOC)OH+HO2=>CH2O+CH2CO+H+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
!CY(CCOC)OH+HO2=>CH2O+C2H2OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
!
!CHOCOHCH3+OH=>CH3CHCO+OH+H2O 61329.9 2.65 -4586.4 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT:
!!==============================================================================
!!\ENDSUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3
!!==============================================================================
!===========================================================================================================
!\SUBSPECIES: \SC3H5OH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
SC3H5OH<=>C2H5CHO +8.5900000E+011 +3.1800000E-001 +5.5900000E+004 !\AUTHOR: !\REF:SARATHY ET AL. CNF2012 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
SC3H5OH+O2=>C2H3CHO+H+HO2 +3.0000000E+013 +0.0000000E+000 +3.9100000E+004 !\AUTHOR: !\REF:BILL SEPT 2013 !\COMMENT: FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F
SC3H5OH+OH=>C2H3CHO+H+H2O +3.1000000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT:
SC3H5OH+H=>C2H3CHO+H+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT:
SC3H5OH+O=>C2H3CHO+H+OH +1.7500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT:
SC3H5OH+HO2=>C2H3CHO+H+H2O2 +9.6000000E+003 +2.6000000E+000 +1.3900000E+004 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT:
SC3H5OH+CH3=>C2H3CHO+H+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT:
SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H +9.6000000E+003 +2.6000000E+000 +1.3900000E+004 !\AUTHOR: !\REF: USE HO2 ABSTRACTION RATE CONSTANT !\COMMENT:
SC3H5OH+CH3O=>C2H3CHO+H+CH3OH +8.3000000E+010 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: LITERATURE SOURCE UNKNOWN !\COMMENT: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD
SC3H5OH+HO2<=>C2H5CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\REF: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 25?9. !\COMMENT: !\REF: FROM PROPANOL, MAN ET AL. CNF2013:
SC3H5OH+HOCHO<=>C2H5CHO+HOCHO +2.8100000E-002 +3.2860000E+000 -4.5090000E+003 !\AUTHOR: !\REF: DASILVA, ANGEW. CHEM. 122 (2010) 7685?687 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \SC3H5OH
!===========================================================================================================
!!==============================================================================
!!\SUBSPECIES: \TQC3H5OHI
!!==============================================================================
!!______________________________________________________________________________
!!\REACTIONCLASS: \R+O2 \A \N \EA
!!______________________________________________________________________________
!TQC3H5OHI+O2<=>TQC3H5OHIO2 5.05E+12 -0.1 -695.45 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !\ ANALOGY TO O2+QOOH_2
!TQC3H5OHIO2<=>TQC3H5OHIQ-I 2.56E+12 -0.13 34360 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHIQ-I<=>HO2CHO+CH3CHO+OH 5.819E+05 2.40 22790 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHIQ-I<=>C3KET12+HO2 1.829E+10 0.790 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHIO2<=>TQC3H5OHIQ-P 5.69E+08 7.80E-01 21850 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHIQ-P<=>C2H3COHOOH+HO2 1.83E+10 7.90E-01 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHIQ-P<=>C2H3OOH+HOCHO+OH 5.38E+11 0.070 24800 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHIQ-P<=>COHOOHCY(COC)+OH 2.28E+08 1.29E+00 9890 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHIQ-P<=>OHCY(COCC)OOH+OH 4.58E+15 -1.08E+00 18440 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!C2H3COHOOH=>HOCHO+C2H3+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!COHOOHCY(COC)=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!OHCY(COCC)OOH=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!
!TQC3H5OHIO2<=>TQC3H5OHTO2 2.956E+09 0.04 16350 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!TQC3H5OHTO2<=>OHCOCOOHCH3+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!OHCOCOOHCH3=>CO+CH3CHO+2OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!
!IQC3H5OHPJ+O2<=>IQC3H5OHPJO2 9.35626E+11 0.1 -1072.98 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!IQC3H5OHPJO2<=>IQC3H5OTQ-I 4.13E+07 1.0 21070 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!IQC3H5OTQ-I=>OH+CH2O+HO2CH2CHO 1.20E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!HO2CH2CHO=>OH+CH2O+HCO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!
!IQC3H5OHPJO2<=>IQC3H5OHQ-SJ 8.204E10 0.13 19470 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!IQC3H5OHQ-SJ<=>CHOCOHCH2OOH+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!CHOCOHCH2OOH=>OH+CH2O+H+CHOCHO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT:
!
!!==============================================================================
!!\ENDSUBSPECIES: \TQC3H5OHI
!!==============================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+C2H2<=>CVCCVCCJ +1.0000000E+012 +0.0000000E+000 +6.8834000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C3H5-A+C2H3=>C5H6+H+H +1.6000000E+035 -1.4000000E+001 +6.1137700E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: C3H6
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C3H4-A\C3H4-P
!\MECHCOMMENTS: KPS, 22/07/2015 REACTION CH3CHCHO+H2<=>C2H5CHO+H MOVED FROM JOHN BUGLERS C5 MECHANISM TO THIS MECHANISM AS THIS IS FIRST
!\MECHCOMMENTS: INSTANCE OF CH3CHCHO APPEARING IN MASTER MECHANISM. THE ABOVE CROSS REACTION DOES NOT MEAN THAT A C2H5CHO MECHANISM IS REQUIRED TO SIMULATE THE
!\MECHCOMMENTS: PYROLYSIS OF C3H4-A/C3H4-P AS CH3CHCHO IS ONLY FORMED IN THE OXIDATION OF C3H4-A/C3H4-P DUE TO AN OH ADDITION REACTION
!\MECHWARNINGS: THERE APPEAR TO BE SOME POORLY DOCUMENTED RATE CONSTANTS IN THE C3H2 AND AROMATIC GROWTH SUB-MODULES. THE C3H3 RECOMBINATION RATE CONSTANTS ARE A MESS. KPS 31/07/2015
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H+CH3<=>C3H4-P +8.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
C3H4-A<=>C3H4-P +4.7860000E+048 -1.0000000E+001 +8.8685000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP
PLOG / +1.0000000E+000 +7.7620000E+039 -7.8000000E+000 +7.8446000E+004 /
PLOG / +1.0000000E+001 +4.7860000E+048 -1.0000000E+001 +8.8685000E+004 /
CC3H4<=>C3H4-P +1.6600000E+037 -7.2400000E+000 +4.8013000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP
PLOG / +3.9500000E-002 +2.5120000E+050 -1.1820000E+001 +5.0914000E+004 /
PLOG / +1.0000000E+000 +1.2300000E+037 -7.5100000E+000 +4.5551000E+004 /
PLOG / +1.0000000E+001 +1.6600000E+037 -7.2400000E+000 +4.8013000E+004 /
CC3H4<=>C3H4-A +5.0120000E+035 -6.8700000E+000 +5.1298000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP
PLOG / +3.9500000E-002 +9.7720000E+043 -9.9700000E+000 +5.6007000E+004 /
PLOG / +1.0000000E+000 +2.5120000E+026 -4.5600000E+000 +4.3922000E+004 /
PLOG / +1.0000000E+001 +5.0120000E+035 -6.8700000E+000 +5.1298000E+004 /
C3H4-P<=>C3H3+H +6.4800000E+030 -4.6550000E+000 +9.3925200E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP
PLOG / +1.0000000E+000 +6.4800000E+030 -4.6550000E+000 +9.3925200E+004 /
PLOG / +1.0000000E+001 +1.2100000E+025 -2.7870000E+000 +9.2376100E+004 /
C3H4-A<=>C3H3+H +1.3200000E+031 -4.7490000E+000 +9.2079500E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP
PLOG / +1.0000000E+000 +1.3200000E+031 -4.7490000E+000 +9.2079500E+004 /
PLOG / +1.0000000E+001 +3.6500000E+025 -2.9500000E+000 +9.0624900E+004 /
C3H3+H<=>CC3H4 +3.2360000E+018 -2.0500000E+000 +2.0530000E+003 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP
PLOG / +3.9500000E-002 +8.9130000E+112 -2.8260000E+001 +8.3611000E+004 /
PLOG / +1.0000000E+000 +1.0720000E+021 -2.9500000E+000 +2.6870000E+003 /
PLOG / +1.0000000E+001 +3.2360000E+018 -2.0500000E+000 +2.0530000E+003 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_CAT_ISO \A \N \EA
!___________________________________________________________________________________________________________
C3H4-P+C3H3<=>C3H4-A+C3H3 +6.1400000E+006 +1.7400000E+000 +1.0450000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C3H4-P+O2<=>C3H3+HO2 +3.0000000E+013 +0.0000000E+000 +4.2630000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP
C3H4-P+O<=>C3H3+OH +7.6500000E+008 +1.5000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT:
C3H4-P+H<=>C3H3+H2 +3.5720000E+004 +2.8250000E+000 +4.8210000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT:
C3H4-P+OH<=>C3H3+H2O +4.9400000E+006 +2.0270000E+000 +1.0596000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT:
C3H4-P+HO2<=>C3H3+H2O2 +9.5500000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-P+CH3<=>C3H3+CH4 +1.8000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H4-P+CH3O2<=>C3H3+CH3O2H +9.5500000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-P+C2H<=>C2H2+C3H3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H4-P+C2H3<=>C3H3+C2H4 +1.0000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-P+C3H5-A<=>C3H3+C3H6 +3.0000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-A+H<=>C3H3+H2 +6.6250000E+003 +3.0950000E+000 +5.5220000E+003 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT:
C3H4-A+O2<=>C3H3+HO2 +4.0000000E+013 +0.0000000E+000 +4.1320000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT:
C3H4-A+OH<=>C3H3+H2O +1.4820000E+005 +2.4920000E+000 +1.8072000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT:
C3H4-A+CH3<=>C3H3+CH4 +1.3000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H4-A+HO2<=>C3H3+H2O2 +3.5800000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-A+CH3O2<=>C3H3+CH3O2H +7.1610000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-A+C3H5-A<=>C3H3+C3H6 +2.0000000E+011 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
C3H4-A+H<=>C3H4-P+H +2.4400000E+010 +1.0400000E+000 +2.1590000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT:
PLOG / +1.0000000E-003 +8.4900000E+010 +8.9000000E-001 +2.5030000E+003 /
PLOG / +3.9000000E-002 +1.4800000E+013 +2.6000000E-001 +4.1030000E+003 /
PLOG / +1.0000000E+000 +2.4800000E+015 -3.3000000E-001 +6.4360000E+003 /
PLOG / +1.0000000E+001 +2.3500000E+025 -3.2300000E+000 +1.3165000E+004 /
PLOG / +1.0000000E+002 +1.0200000E+024 -2.6700000E+000 +1.5552000E+004 /
DUP
C3H4-A+H<=>C3H4-P+H +2.4400000E+010 +1.0400000E+000 +2.1590000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE
PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +1.0000000E+000 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +1.0000000E+001 +1.7900000E+007 +1.9800000E+000 +4.5210000E+003 /
PLOG / +1.0000000E+002 +4.6300000E+004 +2.6200000E+000 +4.4660000E+003 /
DUP
C3H4-A+H<=>C3H5-A +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE
PLOG / +1.0000000E-003 +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 /
PLOG / +3.9000000E-002 +1.2400000E+052 -1.2020000E+001 +1.7839000E+004 /
PLOG / +1.0000000E+000 +4.6700000E+051 -1.1450000E+001 +2.1340000E+004 /
PLOG / +1.0000000E+001 +3.7500000E+048 -1.0270000E+001 +2.2511000E+004 /
PLOG / +1.0000000E+002 +4.2300000E+043 -8.6100000E+000 +2.2522000E+004 /
DUP
C3H4-A+H<=>C3H5-A +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE
PLOG / +1.0000000E-003 +2.8000000E+038 -8.6700000E+000 +8.0350000E+003 /
PLOG / +3.9000000E-002 +9.3300000E+036 -8.1900000E+000 +7.4620000E+003 /
PLOG / +1.0000000E+000 +3.3200000E+030 -5.7800000E+000 +6.9130000E+003 /
PLOG / +1.0000000E+001 +2.2900000E+026 -4.3200000E+000 +6.1630000E+003 /
PLOG / +1.0000000E+002 +4.3800000E+021 -2.7100000E+000 +5.1870000E+003 /
DUP
C3H4-A+H<=>C3H5-S +1.1000000E+030 -6.5200000E+000 +1.5200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT:
PLOG / +1.0000000E-001 +1.1000000E+030 -6.5200000E+000 +1.5200000E+004 /
PLOG / +1.0000000E+000 +5.4000000E+029 -6.0900000E+000 +1.6300000E+004 /
PLOG / +1.0000000E+001 +2.6000000E+031 -6.2300000E+000 +1.8700000E+004 /
PLOG / +1.0000000E+002 +3.2000000E+031 -5.8800000E+000 +2.1500000E+004 /
C3H4-A+H<=>C3H5-T +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE
PLOG / +1.0000000E-003 +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 /
PLOG / +3.9000000E-002 +1.5500000E+053 -1.3100000E+001 +1.4472000E+004 /
PLOG / +1.0000000E+000 +1.9000000E+053 -1.2590000E+001 +1.6726000E+004 /
PLOG / +1.0000000E+001 +7.9500000E+051 -1.1820000E+001 +1.8286000E+004 /
PLOG / +1.0000000E+002 +4.2100000E+052 -1.1640000E+001 +2.2262000E+004 /
DUP
C3H4-A+H<=>C3H5-T +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.1000000E+054 -1.4290000E+001 +1.0809000E+004 /
PLOG / +3.9000000E-002 +9.8800000E+044 -1.1210000E+001 +8.2120000E+003 /
PLOG / +1.0000000E+000 +2.8100000E+040 -9.4200000E+000 +7.8500000E+003 /
PLOG / +1.0000000E+001 +2.6000000E+035 -7.5700000E+000 +7.1470000E+003 /
PLOG / +1.0000000E+002 +9.8800000E+029 -5.5300000E+000 +6.5810000E+003 /
DUP
C3H4-A+H<=>CH3+C2H2 +3.7400000E+001 +3.3500000E+000 +5.7800000E+001 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.2300000E+008 +1.5300000E+000 +4.7370000E+003 /
PLOG / +3.9000000E-002 +2.7200000E+009 +1.2000000E+000 +6.8340000E+003 /
PLOG / +1.0000000E+000 +1.2600000E+020 -1.8300000E+000 +1.5003000E+004 /
PLOG / +1.0000000E+001 +1.6800000E+016 -6.0000000E-001 +1.4754000E+004 /
PLOG / +1.0000000E+002 +1.3700000E+017 -7.9000000E-001 +1.7603000E+004 /
DUP
C3H4-A+H<=>CH3+C2H2 +3.7400000E+001 +3.3500000E+000 +5.7800000E+001 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +1.0000000E+000 +1.2300000E+004 +2.6800000E+000 +6.3350000E+003 /
PLOG / +1.0000000E+001 +3.3100000E+008 +1.1400000E+000 +8.8860000E+003 /
PLOG / +1.0000000E+002 +1.2800000E+006 +1.7100000E+000 +9.7740000E+003 /
DUP
C3H4-P+H<=>C3H5-T +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 /
PLOG / +3.9000000E-002 +3.1700000E+052 -1.2690000E+001 +1.4226000E+004 /
PLOG / +1.0000000E+000 +2.8700000E+053 -1.2510000E+001 +1.6853000E+004 /
PLOG / +1.0000000E+001 +9.5100000E+051 -1.1740000E+001 +1.8331000E+004 /
PLOG / +1.0000000E+002 +4.5100000E+052 -1.1580000E+001 +2.2207000E+004 /
DUP
C3H4-P+H<=>C3H5-T +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.9700000E+046 -1.1910000E+001 +7.4560000E+003 /
PLOG / +3.9000000E-002 +2.5900000E+045 -1.1230000E+001 +8.0460000E+003 /
PLOG / +1.0000000E+000 +6.9300000E+039 -9.1100000E+000 +7.4580000E+003 /
PLOG / +1.0000000E+001 +6.8000000E+034 -7.2900000E+000 +6.7220000E+003 /
PLOG / +1.0000000E+002 +5.6500000E+029 -5.3900000E+000 +6.1500000E+003 /
DUP
C3H4-P+H<=>C3H5-S +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +3.9000000E-002 +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 /
PLOG / +1.0000000E+000 +1.3700000E+051 -1.2550000E+001 +1.5428000E+004 /
PLOG / +1.0000000E+001 +3.8800000E+050 -1.1900000E+001 +1.6915000E+004 /
PLOG / +1.0000000E+002 +2.1700000E+049 -1.1100000E+001 +1.8746000E+004 /
DUP
C3H4-P+H<=>C3H5-S +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.4900000E+038 -1.0110000E+001 +7.4580000E+003 /
PLOG / +3.9000000E-002 +2.9800000E+043 -1.1430000E+001 +8.7360000E+003 /
PLOG / +1.0000000E+000 +5.7500000E+039 -9.5100000E+000 +8.7720000E+003 /
PLOG / +1.0000000E+001 +4.3300000E+040 -9.6000000E+000 +9.4010000E+003 /
PLOG / +1.0000000E+002 +3.4400000E+034 -7.3600000E+000 +8.5580000E+003 /
DUP
C3H4-P+H<=>CH3+C2H2 +2.1200000E+010 +1.0600000E+000 +3.9450000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +2.4400000E+010 +1.0400000E+000 +3.9800000E+003 /
PLOG / +3.9000000E-002 +3.8900000E+010 +9.8900000E-001 +4.1140000E+003 /
PLOG / +1.0000000E+000 +3.4600000E+012 +4.4200000E-001 +5.4630000E+003 /
PLOG / +1.0000000E+001 +1.7200000E+014 -1.0000000E-002 +7.1340000E+003 /
PLOG / +1.0000000E+002 +1.9000000E+015 -2.9000000E-001 +8.3060000E+003 /
C3H4-P+H<=>C3H5-A +1.1000000E+060 -1.4560000E+001 +2.8100000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT:
PLOG / +1.0000000E-001 +1.1000000E+060 -1.4560000E+001 +2.8100000E+004 /
PLOG / +1.0000000E+000 +4.9100000E+060 -1.4370000E+001 +3.1644000E+004 /
PLOG / +2.0000000E+000 +3.0400000E+060 -1.4190000E+001 +3.2642000E+004 /
PLOG / +5.0000000E+000 +9.0200000E+059 -1.3890000E+001 +3.3953000E+004 /
PLOG / +1.0000000E+001 +2.2000000E+059 -1.3610000E+001 +3.4900000E+004 /
PLOG / +1.0000000E+002 +1.6000000E+055 -1.2070000E+001 +3.7500000E+004 /
C3H5-A<=>C3H5-T +3.9000000E+059 -1.5420000E+001 +7.5400000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING:
PLOG / +1.0000000E-001 +3.9000000E+059 -1.5420000E+001 +7.5400000E+004 /
PLOG / +1.0000000E+000 +7.0600000E+056 -1.4080000E+001 +7.5868000E+004 /
PLOG / +2.0000000E+000 +4.8000000E+055 -1.3590000E+001 +7.5949000E+004 /
PLOG / +5.0000000E+000 +4.8600000E+053 -1.2810000E+001 +7.5883000E+004 /
PLOG / +1.0000000E+001 +6.4000000E+051 -1.2120000E+001 +7.5700000E+004 /
PLOG / +1.0000000E+002 +2.8000000E+043 -9.2700000E+000 +7.4000000E+004 /
C3H5-A<=>C3H5-S +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING:
PLOG / +1.0000000E-001 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 /
PLOG / +1.0000000E+000 +5.0000000E+051 -1.3020000E+001 +7.3300000E+004 /
PLOG / +1.0000000E+001 +9.7000000E+048 -1.1730000E+001 +7.3700000E+004 /
PLOG / +1.0000000E+002 +4.8600000E+044 -9.8400000E+000 +7.3400000E+004 /
C2H2+CH3<=>C3H5-T +6.8000000E+020 -4.1600000E+000 +1.8000000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING:
PLOG / +1.0000000E-001 +6.8000000E+020 -4.1600000E+000 +1.8000000E+004 /
PLOG / +1.0000000E+000 +4.9900000E+022 -4.3900000E+000 +1.8850000E+004 /
PLOG / +2.0000000E+000 +6.0000000E+023 -4.6000000E+000 +1.9571000E+004 /
PLOG / +5.0000000E+000 +7.3100000E+025 -5.0600000E+000 +2.1150000E+004 /
PLOG / +1.0000000E+001 +9.3000000E+027 -5.5500000E+000 +2.2900000E+004 /
PLOG / +1.0000000E+002 +3.8000000E+036 -7.5800000E+000 +3.1300000E+004 /
C3H5-T<=>C3H5-S +1.6000000E+044 -1.2160000E+001 +5.2200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING:
PLOG / +1.0000000E-001 +1.6000000E+044 -1.2160000E+001 +5.2200000E+004 /
PLOG / +1.0000000E+000 +1.5000000E+048 -1.2710000E+001 +5.3900000E+004 /
PLOG / +1.0000000E+001 +5.1000000E+052 -1.3370000E+001 +5.7200000E+004 /
PLOG / +1.0000000E+002 +5.8000000E+051 -1.2430000E+001 +5.9200000E+004 /
C2H2+CH3<=>C3H5-A +8.2000000E+053 -1.3320000E+001 +3.3200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING:
PLOG / +1.0000000E-001 +8.2000000E+053 -1.3320000E+001 +3.3200000E+004 /
PLOG / +1.0000000E+000 +2.6800000E+053 -1.2820000E+001 +3.5730000E+004 /
PLOG / +2.0000000E+000 +3.6400000E+052 -1.2460000E+001 +3.6127000E+004 /
PLOG / +5.0000000E+000 +1.0400000E+051 -1.1890000E+001 +3.6476000E+004 /
PLOG / +1.0000000E+001 +4.4000000E+049 -1.1400000E+001 +3.6700000E+004 /
PLOG / +1.0000000E+002 +3.8000000E+044 -9.6300000E+000 +3.7600000E+004 /
CH3+C2H2<=>C3H5-S +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 /
PLOG / +3.9000000E-002 +1.5200000E+044 -1.0730000E+001 +1.5256000E+004 /
PLOG / +1.0000000E+000 +1.1900000E+044 -1.0190000E+001 +1.8728000E+004 /
PLOG / +1.0000000E+001 +6.0200000E+043 -9.7400000E+000 +2.0561000E+004 /
PLOG / +1.0000000E+002 +1.4200000E+042 -8.9100000E+000 +2.2235000E+004 /
DUP
CH3+C2H2<=>C3H5-S +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429?438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO.
PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 /
PLOG / +1.0000000E+000 +8.4900000E+035 -8.4300000E+000 +1.2356000E+004 /
PLOG / +1.0000000E+001 +3.0400000E+032 -7.0100000E+000 +1.2357000E+004 /
PLOG / +1.0000000E+002 +1.6900000E+027 -5.0700000E+000 +1.1690000E+004 /
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
C3H4-P+O<=>HCCO+CH3 +7.3000000E+012 +0.0000000E+000 +2.2500000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H4-P+O<=>C2H4+CO +1.0000000E+013 +0.0000000E+000 +2.2500000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H4-P+O<=>C2H3+HCO +3.2000000E+012 +0.0000000E+000 +2.0100000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-A+O<=>C2H4+CO +2.0000000E+007 +1.8000000E+000 +1.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H4-A+O<=>C2H2+CH2O +3.0000000E-003 +4.6100000E+000 -4.2430000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C3H4-A+OH<=>CH2CCH2OH +1.1100000E+012 +0.0000000E+000 -3.0400000E+002 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT:
C3H4-A+OH<=>SC3H4OH +2.2200000E+012 +0.0000000E+000 -3.0400000E+002 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT:
SC3H4OH<=>CH2CO+CH3 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT:
C3H4-P+OH<=>PC3H4OH-2 +3.9300000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT:
C3H4-P+OH<=>SC3H4OH +2.3600000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT:
PC3H4OH-2<=>CH3CHCHO +3.5600000E+010 +8.8000000E-001 +2.3238000E+004 !\AUTHOR: !\REF: MATHEU ET AL. IJCK, 2003, 35, 95--119 !\COMMENT:
!CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT:
CH3CHCHO<=>C2H3CHO+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !IC3H7<=>C3H6+H 1.0 1.0 1.0
PLOG / +1.0000000E-002 +1.7400000E+050 -1.1730000E+001 +5.2870000E+004 /
PLOG / +1.0000000E-001 +1.1300000E+047 -1.0570000E+001 +5.0479000E+004 /
PLOG / +1.0000000E+000 +2.9400000E+043 -9.2900000E+000 +4.8810000E+004 /
PLOG / +2.5000000E+000 +1.1600000E+042 -8.7800000E+000 +4.8382000E+004 /
PLOG / +5.0000000E+000 +9.4800000E+040 -8.4000000E+000 +4.8095000E+004 /
PLOG / +1.0000000E+001 +7.1900000E+039 -8.0100000E+000 +4.7818000E+004 /
PLOG / +2.5000000E+001 +2.1300000E+038 -7.4900000E+000 +4.7438000E+004 /
PLOG / +5.0000000E+001 +1.4200000E+037 -7.0900000E+000 +4.7128000E+004 /
CH3CHCHO<=>CH3CHCO+H +8.3280000E+012 -2.0000000E-002 +3.2410000E+004 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT:
!\MISC
CH3CHCHO+H2<=>C2H5CHO+H +2.1600000E+005 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: THIS REACTION WAS MOVED FROM C5 MECHANISM WHEN MASTER MECHANISM WAS CONSTRUCTED.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA
!___________________________________________________________________________________________________________
C3H4-P+HO2=>C2H4+CO+OH +3.0000000E+012 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-A+HO2=>C2H4+CO+OH +1.0000000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
C3H4-A+HO2=>CH2CO+CH2+OH +4.0000000E+012 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA
!___________________________________________________________________________________________________________
C3H4-A+C2H<=>C2H2+C3H3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C3H3
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C3H3+O<=>CH2O+C2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H3+HO2=>OH+CO+C2H3 +8.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H3+HCO<=>C3H4-A+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C3H3+HCO<=>C3H4-P+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C2H5+C2H<=>C3H3+CH3 +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT:
C3H3+O2<=>CH2CO+HCO +1.7000000E+005 +1.7000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H3+CH<=>C4H3-N+H +7.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: JAM !\COMMENT: WARNING: PRESUMABLY JAM STANDS FOR JAMES A. MILLER?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+HO2 \A \N \EA
!___________________________________________________________________________________________________________
C3H3+HO2<=>C3H3O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 !\COMMENT:
PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 /
PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 /
PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 /
PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 /
PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 /
C3H3+HO2<=>C3H3O2H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 !\COMMENT:
PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 /
PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 /
PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 /
PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 /
PLOG / +1.0000000E+002 +4.7300000E+025 -4.1300000E+000 +2.9238000E+003 /
C3H3+HO2<=>C2HCHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 !\COMMENT:
PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 /
PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 /
PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 /
PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 /
PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 /
C3H3O2H<=>C2HCHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 !\COMMENT:
PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 /
PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 /
PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 /
PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 /
PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 /
C2H+CH2O<=>C3H3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
PLOG / +1.0000000E-003 +5.9250000E-004 +2.6090000E+000 -4.2973000E+003 /
PLOG / +1.0000000E-002 +5.6880000E+006 -7.3000000E-002 -1.2341000E+003 /
PLOG / +1.0000000E-001 +5.3900000E+013 -1.8030000E+000 +1.4522000E+003 /
PLOG / +1.0000000E+000 +8.7330000E+015 -2.0740000E+000 +2.5101000E+003 /
PLOG / +1.0000000E+001 +5.3050000E+019 -2.9430000E+000 +4.5322000E+003 /
PLOG / +1.0000000E+002 +3.7790000E+021 -3.1630000E+000 +6.8025000E+003 /
!\C2HCHO
C2HCHO<=>C2H2+CO +2.5100000E+014 +0.0000000E+000 +6.8000000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C2H+HCO<=>C2HCHO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_RECOMB\H \A \N \EA
!___________________________________________________________________________________________________________
C3H3+H<=>C3H2+H2 +2.1400000E+005 +2.5200000E+000 +7.4530000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H3+H<=>C3H2(S)+H2 +3.3110000E+013 +1.9500000E-001 +1.7579000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
PLOG / +3.9500000E-002 +2.9510000E+009 +1.2800000E+000 +1.3474000E+004 /
PLOG / +1.0000000E+000 +1.0970000E+010 +1.1300000E+000 +1.3929000E+004 /
PLOG / +1.0000000E+001 +3.3110000E+013 +1.9500000E-001 +1.7579000E+004 /
C3H3+H<=>H2CCC(S)+H2 +1.0000000E+018 -1.2300000E+000 +1.5111000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
PLOG / +3.9500000E-002 +2.6920000E+009 +1.0500000E+000 +5.3710000E+003 /
PLOG / +1.0000000E+000 +2.8840000E+013 -3.0000000E-002 +9.4480000E+003 /
PLOG / +1.0000000E+001 +1.0000000E+018 -1.2300000E+000 +1.5111000E+004 /
C3H3+H<=>C3H2C+H2 +7.2440000E+009 +6.0600000E-001 +1.8356000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
PLOG / +3.9500000E-002 +1.0720000E+007 +1.3700000E+000 +1.5557000E+004 /
PLOG / +1.0000000E+000 +1.3490000E+007 +1.3400000E+000 +1.5560000E+004 /
PLOG / +1.0000000E+001 +7.2440000E+009 +6.0600000E-001 +1.8356000E+004 /
C3H2C+O2<=>C2H2+CO2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA
!___________________________________________________________________________________________________________
C3H3+OH<=>C3H2+H2O +2.0000000E+013 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H3+OH<=>CH2O+C2H2 +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H3+OH<=>C2H3+HCO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H3+OH<=>C2H4+CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H3+OH<=>C3H2(S)+H2O +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H3+OH<=>H2CCC(S)+H2O +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
!===========================================================================================================
!\SUBSPECIES: \C3H2
!===========================================================================================================
C3H2(S)+M<=>C3H2+M +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
C3H2(S)+H<=>H2CCC(S)+H +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
H2CCC(S)+O2<=>CO2+C2H2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE
!===========================================================================================================
!\ENDSUBSPECIES: \C3H2
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
!___________________________________________________________________________________________________________
C3H3+C3H3<=>C6H5+H +1.0467000E+054 -1.1880000E+001 +2.8757000E+004 !\AUTHOR: !\REF: FROM MILLER, BUT SLIGHTLY DIFFERENT THAN IN PUBLISHED PAPER (WARNING: WHAT IS LITERATURE REFERENCE??) !\COMMENT:
PLOG / +3.9470000E-002 +1.0467000E+054 -1.1880000E+001 +2.8757000E+004 /
PLOG / +1.0000000E+000 +1.6975000E+048 -9.9770000E+000 +3.6755000E+004 /
PLOG / +1.0000000E+001 +3.6712000E+026 -3.8790000E+000 +2.8963000E+004 /
C3H3+C3H3<=>C6H6 +1.8189000E+074 -1.8140000E+001 +3.1896000E+004 !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION)
PLOG / +3.9470000E-002 +1.6400000E+066 -1.5902000E+001 +2.7529000E+004 /
PLOG / +1.0000000E+000 +3.1609000E+055 -1.2550000E+001 +2.2264000E+004 /
PLOG / +1.0000000E+001 +3.8888000E+050 -1.1010000E+001 +2.0320000E+004 /
C3H3+C3H3<=>FULVENE +6.3069000E+076 -1.9070000E+001 +3.1542000E+004 !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION)
PLOG / +3.9470000E-002 +7.2500000E+065 -1.6015000E+001 +2.5035000E+004 /
PLOG / +1.0000000E+000 +1.3798000E+066 -1.5660000E+001 +2.8260000E+004 /
PLOG / +1.0000000E+001 +1.2584000E+056 -1.2610000E+001 +2.3515000E+004 /
C3H3+C3H5-A=>FULVENE+H+H +3.2600000E+029 -5.3970000E+000 +3.3900000E+003 !\AUTHOR: !\ JAM, YG, ET AL 2007 !\COMMENT: WARNING: WHAT IS ORIGINAL LITERATURE SOURCE?
C3H3+C3H4-A<=>C6H6+H +1.4000000E+012 +0.0000000E+000 +9.9904000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: THIS IS A STRANGE REFERENCE-HAS HENRY WORKED ON AROMATIC CHEMISTRY?
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: C3H4-A/C3H4-P
!----------------------------------------------------------------------------------------------------------------------------------
!==============================================================================
!\SUBSPECIES: \CH3CHCO
!\MODCOMMENT: \AUTHOR: UB \COMMENT: UPDATED INCLUDING DETAILED DECOMPOSITION PATHWAYS USING AN ANALOGY TO C3H6, INCLUDED IN ORDER TO IMPROVE PREDICTIONS FOR BUTANONE
!\MODCOMMENT: \AUTHOR: UB \COMMENT: NEW SPECIES = CH2CHCO CH3CCO
!==============================================================================
!______________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!______________________________________________________________________________
CH3+HCCO<=>CH3CHCO 2.500E+013 0.000 0.0 !\AUTHOR: UB !REF: ANALOGY WITH PROPENE, LASKIN ET AL. IJCK 32 589-614 2000
CH3CHCO<=>CH3CCO+H 5.620E+071 -16.580 139300.0 !\AUTHOR: UB !REF: ANALOGY WITH PROPENE, C3H6<=>C3H5-T+H, LASKIN ET AL. IJCK 32 589-614 2000
CH3CHCO(+M)<=>C2H4+CO(+M) 1.809E+010 0.929 78030.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW / 1.002E+54 -9.989 87553.3 /
TROE / 0.5000 1358.6 1358.6 7737.4 /
!______________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION
!______________________________________________________________________________
!ANALOGY TO PROPENE (ALLYLIC SITE) IN ALL CASES, S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran, Combust. Flame (2014) 161(11) 2765?784.
!CH3CHCO+OH<=>CH2CHCO+H2O 4.460E+006 2.072 1050.8 !\AUTHOR: UB !REF: TOTAL RATE ZADOR (PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053)/VASU(J. PHYS. CHEM. A 2010, 114, 11529?1537)
CH3CHCO+OH<=>CH2CHCO+H2O 1.066E+005 2.600 -212.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCO+O<=>CH2CHCO+OH 5.240E+011 0.700 5884.0 !\AUTHOR: UB !REF: ANALOGY WITH C2H4
CH3CHCO+O2<=>CH2CHCO+HO2 5.960E+019 -1.670 46192.1 !\AUTHOR: UB !REF: ESTIMATE C3 NUIG S. M. BURKE
!CH3CHCO+HO2<=>CH2CHCO+H2O2 3.070E-002 4.403 13547.2 !\AUTHOR: UB !REF: J. ZADOR, S.J. KLIPPENSTEIN, J.A. MILLER, J PHYS CHEM A, 2011, 115, 10218-10225
CH3CHCO+HO2<=>CH2CHCO+H2O2 9.013E-003 4.306 11006.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCO+CH3O2<=>CH2CHCO+CH3O2H 1.228E-002 4.403 13547.2 !\AUTHOR: UB !REF: ANALOGY TO C3H6+HO2, ORIGINAL ANALOGY INCREASED A-FACTOR BY A FACTOR OF 2.5, THIS IS INCONSISTENT WITH THE FINDINGS OF CARSTENSEN ET AL. (H.-H.CARSTENSEN, A.M.DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31 (2007) 149-157) THEREFORE IT HAS BEEN DECREASED BY 2.5 HERE
!CH3CHCO+H<=>CH2CHCO+H2 3.644E+005 2.455 4361.2 !\AUTHOR: UB !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
CH3CHCO+H<=>CH2CHCO+H2 2.211E+006 2.384 4412.7 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!CH3CHCO+CH3<=>CH2CHCO+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: UB !REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988)
CH3CHCO+CH3<=>CH2CHCO+CH4 6.606E+000 3.428 8212.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCO+CH3O<=>CH2CHCO+CH3OH 8.400E+010 0.000 2600.0 !\AUTHOR: UB !REF: BILL PITZ PRIVATE COMMUNICATION
CH3CHCO+C2H5<=>CH2CHCO+C2H6 1.000E+011 0.000 9800.0 !\AUTHOR: UB !REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980)
CH3CHCO+OH<=>CH3CCO+H2O 1.800E+006 1.979 2235.2 !\AUTHOR: UB !REF: TOTAL RATE ZADOR (PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053)/VASU(J. PHYS. CHEM. A 2010, 114, 11529?1537)
CH3CHCO+O<=>CH3CCO+OH 6.030E+010 0.700 7632.0 !\AUTHOR: UB !REF: ANALOGY WITH C2H4
CH3CHCO+O2<=>CH3CCO+HO2 1.000E+013 0.000 58770.0 !\AUTHOR: UB !REF: ESTIMATE C3 NUIG S. M. BURKE
CH3CHCO+HO2<=>CH3CCO+H2O2 1.560E+004 2.820 24427.9 !\AUTHOR: UB !REF: J PHYS CHEM A, 2011, 115, 10218-10225
CH3CHCO+CH3O2<=>CH3CCO+CH3O2H 1.560E+004 2.820 24427.9 !\AUTHOR: UB !REF: ANALOGY TO C3H6+HO2
CH3CHCO+H<=>CH3CCO+H2 7.800E+003 2.820 24427.9 !\AUTHOR: UB !REF: ANALOGY TO CH3CHCO+HO2<=>CH3CCO+H2O2
CH3CHCO+CH3<=>CH3CCO+CH4 8.400E-001 3.500 11660.0 !\AUTHOR: UB !REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988)
CH3CHCO+CH3O<=>CH3CCO+CH3OH 6.000E+010 0.000 6750.0 !\AUTHOR: UB !REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) {C2H4+CH3O<=>C2H3+CH3OH}[DIVIDED BY 2 FOR EFFECT OF DEGENERACY]
CH3CHCO+C2H5<=>CH3CCO+C2H6 2.800E-001 3.500 11660.0 !\AUTHOR: UB !REF: ANALOGY TO ABSTRACTION BY CH3 [DECREASED BY A FACTOR OF 3, ACCOUNTING FOR STERIC EFFECTS]
!______________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\O
!______________________________________________________________________________
CH3CHCO+O<=>CH3CHO+CO 1.810E+012 0.000 1351.0 !\AUTHOR: UB !REF: D.L.BAULCH, C.T.BOWMAN, C.J.COBOS, R.A. COX, TH.JUST, J.A.KERR, M.J.PILLING, D.STOCKER, J.TROE, W.TSANG, R.W.WALKER, J.WARNATZ, J.PHYS.CHEM.REF.DATA, 34, 3, 757 (2005), AS AN ANALOGY TO KETENE
CH3CHCO+O<=>C2H4+CO2 1.086E+012 0.000 1351.0 !\AUTHOR: UB !REF: D.L.BAULCH, C.T.BOWMAN, C.J.COBOS, R.A. COX, TH.JUST, J.A.KERR, M.J.PILLING, D.STOCKER, J.TROE, W.TSANG, R.W.WALKER, J.WARNATZ, J.PHYS.CHEM.REF.DATA, 34, 3, 757 (2005), AS AN ANALOGY TO KETENE
!______________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\H
!______________________________________________________________________________
!CH3CHCO+H<=>C2H5+CO 3.250E+012 0.850 2842.0 !\AUTHOR: UB !REF: D.L.BAULCH, C.T.BOWMAN, C.J.COBOS, R.A. COX, TH.JUST, J.A.KERR, M.J.PILLING, D.STOCKER, J.TROE, W.TSANG, R.W.WALKER, J.WARNATZ, J.PHYS.CHEM.REF.DATA, 34, 3, 757 (2005), AS AN ANALOGY TO KETENE
CH3CHCO+H<=>C2H5+CO 3.092E+008 1.303 1834.7 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCO+H<=>HCO+C2H4 3.250E+012 0.850 2842.0 !\AUTHOR: UB !REF: D.L.BAULCH, C.T.BOWMAN, C.J.COBOS, R.A. COX, TH.JUST, J.A.KERR, M.J.PILLING, D.STOCKER, J.TROE, W.TSANG, R.W.WALKER, J.WARNATZ, J.PHYS.CHEM.REF.DATA, 34, 3, 757 (2005), AS AN ANALOGY TO KETENE
CH3CHCO+H<=>C2H3CHO+H 3.560E+005 2.559 16481.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!______________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH
!______________________________________________________________________________
CH3CHCO+OH=>SC2H4OH+CO 6.254E+004 2.141 -3207.4 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!CH3CHCO+OH<=>SC2H4OH+CO 3.300E-001 3.700 -7283.1 !\AUTHOR: UB !REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT: REACTION ANALOGY, C3H6+OH<=>C2H3OH+CH3, SIMILAR TO ADDITION TO ETHYLENE
CH3CHCO+OH=>C2H5+CO2 5.413E-002 3.451 7782.4 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!CH3CHCO+OH<=>C2H5+CO2 3.300E-001 3.700 -7283.1 !\AUTHOR: UB !REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\COMMENT: REACTION ANALOGY, C3H6+OH<=>C2H3OH+CH3, SIMILAR TO ADDITION TO ETHYLENE
!______________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\CH_3
!______________________________________________________________________________
CH3CHCO+CH3<=>IC3H7+CO 1.890E+003 2.670 6850.0 !\AUTHOR: UB !REF: CURRAN INT J CHEM KINET 38:250?75, 2006, [C3H6+CH3<=>IC4H9]
CH3CHCO+CH3<=>CH3CO+C2H4 1.945E+018 -1.630 26790.0 !\AUTHOR: UB !REF: ANALOGY TO C4H8OOH2-4=>OH+CH3CHO+C2H4, GREEN 2003
!______________________________________________________________________________
!\REACTIONCLASS: \R_DECOMPOSITION
!______________________________________________________________________________
CH3CCO+OH=>CH4+CO+CO 1.000E+014 0.000 0.0 !\AUTHOR: UB !REF: ANALOGY TO HCCO DECOMPOSITION, LASKIN ET AL. IJCK 32 589-614 2000
CH3CCO+O=>CH3+CO+CO 8.000E+013 0.000 0.0 !\AUTHOR: UB !REF: ANALOGY TO HCCO DECOMPOSITION, LASKIN ET AL. IJCK 32 589-614 2000
CH3CCO+O2=>CH3O+CO+CO 1.910E+011 -0.020 1020.0 !\AUTHOR: UB !REF: ANALOGY TO HCCO DECOMPOSITION, LASKIN ET AL. IJCK 32 589-614 2000
CH3CCO+O2=>CH3+CO2+CO 4.780E+012 -0.142 1150.0 !\AUTHOR: UB !REF: ANALOGY TO HCCO DECOMPOSITION, LASKIN ET AL. IJCK 32 589-614 2000
C2H3+CO<=>CH2CHCO 1.510E+011 0.000 4810.0 !\AUTHOR: UB !REF: ANALOGY TO C2H3+CO<=>C2H3CO, TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)
!==============================================================================
!\SUBSPECIES: \CH3CHCO
!==============================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CH3COCH3
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
CH3COCH3<=>CH3CO+CH3 +2.0500000E+058 -1.2796000E+001 +1.0003010E+005 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) !\COMMENT:
PLOG / +1.0000000E-002 +2.0500000E+058 -1.2796000E+001 +1.0003010E+005 /
PLOG / +1.0000000E-001 +3.3000000E+051 -1.0574000E+001 +9.8221200E+004 /
PLOG / +1.0000000E+000 +1.3100000E+042 -7.6570000E+000 +9.4660600E+004 /
PLOG / +1.0000000E+001 +2.1600000E+033 -4.9890000E+000 +9.0916500E+004 /
PLOG / +1.0000000E+002 +9.4000000E+028 -3.6690000E+000 +8.9022800E+004 /
CH3COCH2+H<=>CH3COCH3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CH3COCH3+OH<=>CH3COCH2+H2O +1.2500000E+005 +2.4830000E+000 +4.4500000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: CORRECT REFERENCE?
CH3COCH3+H<=>CH3COCH2+H2 +9.8000000E+005 +2.4300000E+000 +5.1600000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
CH3COCH3+O<=>CH3COCH2+OH +5.1300000E+011 +2.1100000E-001 +4.8900000E+003 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT:
CH3COCH3+CH3<=>CH3COCH2+CH4 +3.9600000E+011 +0.0000000E+000 +9.7840000E+003 !\AUTHOR: !\REF:S. Pichon, Combustion and Flame (2009) 156(2) 494?04. !\COMMENT:
CH3COCH3+CH3O<=>CH3COCH2+CH3OH +4.3400000E+011 +0.0000000E+000 +6.4600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
CH3COCH3+O2<=>CH3COCH2+HO2 +6.0300000E+013 +0.0000000E+000 +4.8500000E+004 !\AUTHOR: !\REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN !\COMMENT:
CH3COCH3+HO2<=>CH3COCH2+H2O2 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY?
CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY?
CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 +1.0000000E+011 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+HO2 \A \N \EA
!___________________________________________________________________________________________________________
CH3COCH2+HO2<=>CH3COCH2O+OH +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE
CH3COCH2+CH3O2<=>CH3COCH2O+CH3O +1.2050000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE
CH3COCH2O<=>CH3CO+CH2O +5.8720000E+020 -2.4218000E+000 +1.0535800E+004 !\AUTHOR: !\REF: A-FACTOR BY ANALOGY WITH C2H5+CH2O<=>NC3H7O AND EA FROM DHRXN AND IP., H. J. CURRAN, INT. J. CHEM. KINET. 38 (4) (2006) 250-275.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
CH3COCH2+O2<=>CH3COCH2O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
CH2CO+CH3<=>CH3COCH2 +1.7600000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT:
!CH2CO+CH3<=>CH3COCH2 +7.260E+003 2.430 +37.49
CH2O+CH3COCH2O2<=>HCO+C3KET21 +1.2880000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
HO2+CH3COCH2O2<=>C3KET21+O2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CH3COCH3
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H3CHO
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H3+HCO<=>C2H3CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H3CHO+H<=>C2H3CO+H2 +1.3400000E+013 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT:
C2H3CHO+O<=>C2H3CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT:
C2H3CHO+OH<=>C2H3CO+H2O +9.2400000E+006 +1.5000000E+000 -9.6200000E+002 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT:
C2H3CHO+O2<=>C2H3CO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT:
C2H3CHO+HO2<=>C2H3CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT:
C2H3CHO+CH3<=>C2H3CO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT:
C2H3CHO+C2H3<=>C2H3CO+C2H4 +1.7400000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE. !\COMMENT:
C2H3CHO+CH3O<=>C2H3CO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+CH3O !\COMMENT:
C2H3CHO+CH3O2<=>C2H3CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C2H3+CO<=>C2H3CO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION?
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: CH3COCH3
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H5CHO
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H5+HCO<=>C2H5CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C2H5CHO+H<=>C2H5CO+H2 +4.0000000E+013 +0.0000000E+000 +4.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+H !\COMMENT:
C2H5CHO+O<=>C2H5CO+OH +5.0000000E+012 +0.0000000E+000 +1.7900000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+O !\COMMENT:
C2H5CHO+OH<=>C2H5CO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
C2H5CHO+CH3<=>C2H5CO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT:
C2H5CHO+HO2<=>C2H5CO+H2O2 +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT:
C2H5CHO+CH3O<=>C2H5CO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF: ANALOGY WITH CH3CHO+CH3O !\COMMENT:
C2H5CHO+CH3O2<=>C2H5CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT:
C2H5CHO+C2H5<=>C2H5CO+C2H6 +1.0000000E+012 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT:
C2H5CHO+C2H5O<=>C2H5CO+C2H5OH +6.0260000E+011 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT:
C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT:
C2H5CHO+O2<=>C2H5CO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT:
C2H5CHO+C2H3<=>C2H5CO+C2H4 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF: ANALOGY WITH ACETALDEHYDE !\COMMENT:
C2H5CHO+NC3H7<=>C2H5CO+C3H8 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
C2H5CHO+IC3H7<=>C2H5CO+C3H8 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
C2H5CHO+C3H5-A<=>C2H5CO+C3H6 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C2H5+CO<=>C2H5CO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION?
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: C2H5CHO
!----------------------------------------------------------------------------------------------------------------------------------
!\END_KINETICS_MODULE: \C3
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \C4
!\MODCOMMENTS: THERE IS LOTS OF CROSSOVER BETWEEN C4H7/C4H9 RADICALS AND THEIR RO2/RO PRODUCTS. A FULL C4 MECHANISM IS LIKELY REQUIRED AT ALL TIMES IF SIMULATING ANY OF THE ALKANE/ALKENE ISOMERS
!\MODWARNINGS: KPS, 22/07/2015 REATIONS OF C4H7O12-4\C4H7O13-4\C4H7O23-1 FROM KUIWENS "OTHER DECOMPOSITIONS" IN C6/C7 MECHANISM HAVE BEEN MOVED TO THE \C4_CYC_ETH PART OF THIS MECAHNISM. KUIWEN AND I NEED TO TALK ABOUT THIS
!\MODSUBMECHS:
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H10
!\MECHCOMMENTS:
!\MECHWARNINGS: SOMEONE HAS UPDATED PC4H9 AND SC4H9 THERMAL DECOMPOSITIONS SINCE MECHANISM ASSEMBLY BEGAN. THIS ALTERATION MUST BE ADDRESSED BEFORE MECHANISM IS FINALISED. KPS 31/07/2015
!\MECHWARNINGS: SOMEONE HAS REMOVED THE REACTIONS C4H8OOH1-2<=>C4H8-1+HO2 C4H8OOH2-1<=>C4H8-1+HO2 C4H8OOH2-3<=>C4H8-2+HO2 OUT OF BASEMECH2907 MUST BE ADDRESSED BEFORE FINALISATION
!\MECHWARNINGS: COMMENTS ON RATE CONSTANTS IN USE IN C4 LTC ARE NOT VERY DETAILED. CAN WE IMPROVE UPON THIS?
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C4H10(+M)<=>C2H5+C2H5(+M) +1.3550000E+037 -6.0360000E+000 +9.2929000E+004 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT:
LOW / +4.7200000E+018 +0.0000000E+000 +4.9578000E+004 / !LOW-PRESSURE-LIMIT
TROE / +7.9980000E-002 +1.0000000E-020 +3.2430000E+004 +4.8580000E+003 / !TROE PARAMETERS
C4H10(+M)<=>NC3H7+CH3(+M) +6.6000000E+052 -1.0626000E+001 +1.0033000E+005 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT:
LOW / +5.3400000E+017 +0.0000000E+000 +4.2959000E+004 / !LOW-PRESSURE-LIMIT
TROE / +9.5020000E-002 +1.0000000E-020 +5.3480000E+003 +4.3260000E+003 / !TROE PARAMETERS
C4H10<=>PC4H9+H +4.8000000E+040 -7.0600000E+000 +1.1530200E+005 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE?
PLOG / +1.0000000E-002 +4.4500000E+090 -2.1910000E+001 +1.4056400E+005 /
PLOG / +1.0000000E-001 +4.6300000E+076 -1.7640000E+001 +1.3466900E+005 /
PLOG / +1.0000000E+000 +4.9400000E+058 -1.2320000E+001 +1.2543500E+005 /
PLOG / +1.0000000E+001 +4.8000000E+040 -7.0600000E+000 +1.1530200E+005 /
PLOG / +1.0000000E+002 +1.4900000E+027 -3.1500000E+000 +1.0732300E+005 /
C4H10<=>SC4H9+H +8.5200000E+038 -6.5800000E+000 +1.1055600E+005 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE?
PLOG / +1.0000000E-002 +3.1000000E+088 -2.1240000E+001 +1.3635500E+005 /
PLOG / +1.0000000E-001 +4.3400000E+073 -1.6760000E+001 +1.2959000E+005 /
PLOG / +1.0000000E+000 +7.3900000E+055 -1.1520000E+001 +1.2019900E+005 /
PLOG / +1.0000000E+001 +8.5200000E+038 -6.5800000E+000 +1.1055600E+005 /
PLOG / +1.0000000E+002 +5.4000000E+026 -3.0500000E+000 +1.0331300E+005 /
!\WARNING: THESE REACTIONS CHANGED WHEN ASSEMBLING MASTER MECHANISM. ABOVE P-DEPENDENT RATE CONSTANTS NOW IN BASMECH2907_C7.INP. CLARIFY WITH KZ
!\WARNING:PC4H9+H<=>C4H10 3.610E+013 0.000 0.0
!\WARNING:SC4H9+H<=>C4H10 3.610E+013 0.000 0.0
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C4H10+H<=>PC4H9+H2 +3.4900000E+005 +2.6900000E+000 +6.4500000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
C4H10+O2<=>PC4H9+HO2 +6.0000000E+013 +0.0000000E+000 +5.2340000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: WARNING: SOURCE IS UNCLEAR
C4H10+O<=>PC4H9+OH +1.1300000E+014 +0.0000000E+000 +7.8500000E+003 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT:
C4H10+OH<=>PC4H9+H2O +1.0540000E+010 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949?955 !\COMMENT:
C4H10+HO2<=>PC4H9+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
C4H10+CH3<=>PC4H9+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
C4H10+CH3O<=>PC4H9+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT:
C4H10+CH3O2<=>PC4H9+CH3O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL
C4H10+O2CHO<=>PC4H9+HO2CHO +1.6800000E+013 +0.0000000E+000 +2.0440000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT:
C4H10+C2H5<=>PC4H9+C2H6 +1.5800000E+011 +0.0000000E+000 +1.2300000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT:
C4H10+C2H3<=>PC4H9+C2H4 +1.0000000E+012 +0.0000000E+000 +1.8000000E+004 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT:
C4H10+C2H5O<=>PC4H9+C2H5OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT:
C4H10+C2H5O2<=>PC4H9+C2H5O2H +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL
C4H10+CH3CO3<=>PC4H9+CH3CO3H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+C3H5-A<=>PC4H9+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT:
C4H10+NC3H7O2<=>PC4H9+NC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+IC3H7O2<=>PC4H9+IC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+PC4H9<=>SC4H9+C4H10 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF: WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT:
C4H10+PC4H9O2<=>PC4H9+PC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+SC4H9O2<=>PC4H9+SC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+IC4H9O2<=>PC4H9+IC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+TC4H9O2<=>PC4H9+TC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+H<=>SC4H9+H2 +2.6000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
C4H10+O2<=>SC4H9+HO2 +4.0000000E+013 +0.0000000E+000 +4.9800000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT:
C4H10+O<=>SC4H9+OH +5.6200000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT:
C4H10+OH<=>SC4H9+H2O +9.3400000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949?955 !\COMMENT:
C4H10+HO2<=>SC4H9+H2O2 +1.2640000E+002 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
C4H10+CH3<=>SC4H9+CH4 +3.0200000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
C4H10+CH3O<=>SC4H9+CH3OH +6.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT:
C4H10+CH3O2<=>SC4H9+CH3O2H +2.0370000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL
C4H10+O2CHO<=>SC4H9+HO2CHO +1.1200000E+013 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT:
C4H10+C2H5<=>SC4H9+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT:
C4H10+C2H3<=>SC4H9+C2H4 +8.0000000E+011 +0.0000000E+000 +1.6800000E+004 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT:
C4H10+C2H5O<=>SC4H9+C2H5OH +6.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT:
C4H10+C2H5O2<=>SC4H9+C2H5O2H +1.2640000E+002 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
C4H10+CH3CO3<=>SC4H9+CH3CO3H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:!\WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE AUGUST 1988 !\COMMENT:
C4H10+C3H5-A<=>SC4H9+C3H6 +3.1600000E+011 +0.0000000E+000 +1.6400000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT:
C4H10+NC3H7O2<=>SC4H9+NC3H7O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+IC3H7O2<=>SC4H9+IC3H7O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+PC4H9O2<=>SC4H9+PC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+SC4H9O2<=>SC4H9+SC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+IC4H9O2<=>SC4H9+IC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
C4H10+TC4H9O2<=>SC4H9+TC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+HO2 \A \N \EA
!___________________________________________________________________________________________________________
PC4H9+HO2<=>PC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
CH3O2+PC4H9<=>CH3O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9+HO2<=>SC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9+CH3O2<=>CH3O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C2H5+CH3CHO<=>SC4H9O +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF:Henry J. Curran International Journal of Chemical Kinetics (2006) 38: 250?75. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R+O2 \A \N \EA
!___________________________________________________________________________________________________________
PC4H9+O2<=>C4H8-1+HO2 +8.3700000E-001 +3.5900000E+000 +1.1960000E+004 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT:
PC4H9+O2<=>PC4H9O2 +6.8650000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi !\COMMENT:
SC4H9+O2<=>C4H8-1+HO2 +5.3500000E-001 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT:
SC4H9+O2<=>C4H8-2+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT:
SC4H9+O2<=>SC4H9O2 +3.4870000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \PC4H9O2
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA
!___________________________________________________________________________________________________________
PC4H9O2+H2<=>PC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT:
PC4H9O2+HO2<=>PC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT:
PC4H9O2+H2O2<=>PC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT:
PC4H9O2+CH4<=>PC4H9O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT:
PC4H9O2+CH3OH<=>PC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT:
PC4H9O2+CH2O<=>PC4H9O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT:
PC4H9O2+C2H6<=>PC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
PC4H9O2+C2H4<=>PC4H9O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT:
PC4H9O2+C3H6<=>PC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT:
PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
PC4H9O2+C2H3CHO<=>PC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
PC4H9O2+CH3<=>PC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
PC4H9O2+C2H5<=>PC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
PC4H9O2+IC3H7<=>PC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
PC4H9O2+NC3H7<=>PC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
PC4H9O2+C3H5-A<=>PC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
PC4H9O2+PC4H9<=>PC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
PC4H9O2+SC4H9<=>PC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
PC4H9O2+C4H71-3<=>PC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \KHP_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
PC4H9O2H<=>PC4H9O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED
PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED
PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED
PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED
PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED
PC4H9O2+PC4H9O2=>PC4H9O+PC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED
PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_QOOH \A \N \EA
!___________________________________________________________________________________________________________
PC4H9O2<=>C4H8OOH1-2 +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 2.005E+008 1.100 30100.0
PC4H9O2<=>C4H8OOH1-3 +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 6.798E+006 1.300 18200.0
PC4H9O2<=>C4H8OOH1-4 +1.2330000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.111E+005 1.500 20000.0
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA
!___________________________________________________________________________________________________________
PC4H9O2<=>C4H8-1+HO2 +1.2580000E+008 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Villano !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \SC4H9O2
!===========================================================================================================
IC3H7O2+PC4H9<=>IC3H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+PC4H9<=>NC3H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+PC4H9<=>SC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC3H7O2+SC4H9<=>IC3H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
NC3H7O2+SC4H9<=>NC3H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA
!___________________________________________________________________________________________________________
SC4H9O2+H2<=>SC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT:
SC4H9O2+HO2<=>SC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+CH2O<=>SC4H9O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT:
SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT:
SC4H9O2+C2H6<=>SC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
SC4H9O2+C3H6<=>SC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT:
SC4H9O2+C2H4<=>SC4H9O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT:
SC4H9O2+CH3OH<=>SC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT:
SC4H9O2+C2H3CHO<=>SC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
SC4H9O2+CH4<=>SC4H9O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT:
SC4H9O2+H2O2<=>SC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT:
SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+SC4H9O2=>SC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
SC4H9O2+CH3<=>SC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+C2H5<=>SC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+IC3H7<=>SC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+NC3H7<=>SC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+SC4H9<=>SC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+C3H5-A<=>SC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
SC4H9O2+C4H71-3<=>SC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \KHP_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
SC4H9O+OH<=>SC4H9O2H +1.0000000E+015 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+QOOH \A \N \EA
!___________________________________________________________________________________________________________
SC4H9O2<=>C4H8OOH2-1 +1.4580000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.862E+008 1.100 33500.0
SC4H9O2<=>C4H8OOH2-3 +1.7160000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 8.580E+008 0.900 29500.0
SC4H9O2<=>C4H8OOH2-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.795E+006 1.400 20800.0
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA
!___________________________________________________________________________________________________________
SC4H9O2<=>C4H8-1+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Villano !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA
!___________________________________________________________________________________________________________
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA
!___________________________________________________________________________________________________________
C4H8OOH1-2<=>C4H8O1-2+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT:
C4H8OOH1-3<=>C4H8O1-3+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT:
C4H8OOH1-4<=>C4H8O1-4+OH +1.7200000E+008 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT:
C4H8OOH2-4<=>C4H8O1-3+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C4_CYC_ETH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C4H8O1-2+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-2+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-2+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-3+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-3+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-3+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-4+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-4+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-4+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O2-3+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O2-3+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O2-3+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C4_CYC_ETH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
C4H8OOH1-3=>OH+CH2O+C3H6 +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT:
C4H8OOH2-4=>OH+CH3CHO+C2H4 +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C4H8OOH1-2+O2<=>C4H8OOH1-2O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-3+O2<=>C4H8OOH1-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-4+O2<=>C4H8OOH1-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-1+O2<=>C4H8OOH2-1O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-3+O2<=>C4H8OOH2-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-4+O2<=>C4H8OOH2-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA
!___________________________________________________________________________________________________________
C4H8OOH1-2O2<=>C4H72-1OOH+HO2 +2.5400000E+010 +8.0400000E-001 +3.0098500E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-3O2<=>C4H71-4OOH+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-3O2<=>C4H72-1OOH+HO2 +2.5400000E+010 +8.0400000E-001 +3.0098500E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-4O2<=>C4H71-4OOH+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-3O2<=>C4H71-3OOH+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-4O2<=>C4H71-3OOH+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \O2QOOH_POOH \A \N \EA
!___________________________________________________________________________________________________________
C4H8OOH1-2O2<=>C4H71-3,4OOH +1.4400000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-2O2<=>C4H72-3,4OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-2O2<=>NC4KET12+OH +2.4400000E+007 +1.6000000E+000 +2.7900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-3O2<=>C4H71-2,4OOH +1.4600000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-3O2<=>C4H72-1,3OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-3O2<=>NC4KET13+OH +1.0900000E+004 +2.4000000E+000 +1.9900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH1-4O2<=>C4H72-1,4OOH +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
DUP
C4H8OOH1-4O2<=>C4H72-1,4OOH +4.0100000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
DUP
C4H8OOH1-4O2<=>NC4KET14+OH +4.8000000E+003 +1.7000000E+000 +1.6600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-1O2<=>C4H72-3,4OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-1O2<=>C4H71-3,4OOH +1.2300000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-1O2<=>NC4KET21+OH +2.7600000E+008 +1.2000000E+000 +2.5700000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-3O2<=>C4H71-2,3OOH +1.4600000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
DUP
C4H8OOH2-3O2<=>C4H71-2,3OOH +1.4400000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
DUP
C4H8OOH2-3O2<=>NC4KET23+OH +1.7500000E+006 +1.7000000E+000 +2.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-4O2<=>C4H71-2,4OOH +1.2300000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-4O2<=>C4H72-1,3OOH +4.0100000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H8OOH2-4O2<=>NC4KET24+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA
!___________________________________________________________________________________________________________
C4H71-3,4OOH<=>C4H7O1-3OOH-4+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-3,4OOH<=>C4H7O1-4OOH-2+OH +1.7200000E+009 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-3,4OOH<=>C4H7O2-3OOH-1+OH +6.9900000E+009 +8.1500000E-001 +9.7883000E+003 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-3,4OOH<=>C4H7O1-3OOH-2+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-2,4OOH<=>C4H7O1-2OOH-4+OH +2.3500000E+010 +6.8000000E-001 +1.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-2,4OOH<=>C4H7O1-4OOH-2+OH +1.7200000E+009 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,3OOH<=>C4H7O1-2OOH-3+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,3OOH<=>C4H7O2-3OOH-1+OH +6.9900000E+009 +8.1500000E-001 +9.7883000E+003 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,4OOH<=>C4H7O1-2OOH-4+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,4OOH<=>C4H7O1-3OOH-4+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-2,3OOH<=>C4H7O1-2OOH-3+OH +2.3500000E+010 +6.8000000E-001 +1.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-2,3OOH<=>C4H7O1-3OOH-2+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-3,4OOH=>C2H4+OH+HO2CH2CHO +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA
!___________________________________________________________________________________________________________
C4H72-3,4OOH<=>C4H72-1OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-2,4OOH<=>C4H71-4OOH+HO2 +2.6700000E+011 +5.0000000E-001 +1.5800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,3OOH<=>C4H72-1OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,3OOH<=>C4H71-3OOH+HO2 +6.0300000E+009 +9.5000000E-001 +1.5200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,4OOH<=>C4H71-4OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-2,3OOH<=>C4H71-3OOH+HO2 +6.0300000E+009 +9.5000000E-001 +1.5200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H72-1,4OOH<=>C4H72-1OOH+HO2 +2.6700000E+011 +5.0000000E-001 +1.5800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
C4H72-1OOH=>CH2O+C3H5-S+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!16_03 !C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-3OOH=>C2H3CHO+CH3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
C4H71-3OOH=>CH3CHO+C2H3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \KHP_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
NC4KET12=>C2H5CHO+HCO+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT:
NC4KET13=>CH3CHO+CH2CHO+OH +1.0500000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1.4K,20140430 KWZ
NC4KET14=>CH2CH2CHO+CH2O+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT:
NC4KET21=>CH2O+C2H5CO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT:
NC4KET23=>CH3CHO+CH3CO+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT:
NC4KET24=>CH2O+CH3COCH2+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1K,20140430 KWZ
HO2CH2CHO=>CH2O+HCO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C4H10
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \IC4H10
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
IC4H10(+M)<=>CH3+IC3H7(+M) +2.5200000E+031 -4.1020000E+000 +9.1495000E+004 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT:
LOW / +2.4100000E+019 +0.0000000E+000 +5.2576000E+004 / !LOW-PRESSURE-LIMIT
TROE / +3.6620000E-001 +8.1530000E+002 +6.0790000E+001 +1.0000000E+020 / !TROE PARAMETERS
IC4H10<=>TC4H9+H +2.5100000E+098 -2.3810000E+001 +1.4530000E+005 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT:
IC4H10<=>IC4H9+H +9.8500000E+095 -2.3110000E+001 +1.4760000E+005 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC4H10+CH3<=>IC4H9+CH4 +1.3600000E+000 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT:
IC4H10+H<=>IC4H9+H2 +1.8100000E+006 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT:
IC4H10+OH<=>IC4H9+H2O +6.6540000E+004 +2.6650000E+000 -1.6890000E+002 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT:
IC4H10+C2H5<=>IC4H9+C2H6 +1.5100000E+012 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ALLARA AND SHAW ANALOG !\COMMENT:
IC4H10+HO2<=>IC4H9+H2O2 +6.1200000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
IC4H10+O<=>IC4H9+OH +4.0460000E+007 +2.0340000E+000 +5.1360000E+003 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT:
IC4H10+CH3O<=>IC4H9+CH3OH +4.8000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+CH3O !\COMMENT:
IC4H10+O2<=>IC4H9+HO2 +9.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT:
IC4H10+CH3O2<=>IC4H9+CH3O2H +2.0790000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
IC4H10+C2H5O2<=>IC4H9+C2H5O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) !\COMMENT:
IC4H10+CH3CO3<=>IC4H9+CH3CO3H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+O2CHO<=>IC4H9+HO2CHO +2.5200000E+013 +0.0000000E+000 +2.0440000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H +2.2500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H +2.2500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT:
IC4H10+H<=>TC4H9+H2 +6.0200000E+005 +2.4000000E+000 +2.5830000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT:
IC4H10+CH3<=>TC4H9+CH4 +9.0400000E-001 +3.4600000E+000 +4.5980000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT:
IC4H10+OH<=>TC4H9+H2O +2.9250000E+004 +2.5310000E+000 -1.6590000E+003 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT:
IC4H10+C2H5<=>TC4H9+C2H6 +1.0000000E+011 +0.0000000E+000 +7.9000000E+003 !\AUTHOR: !\REF:FROM ISOBUTYL RATE !\COMMENT:
IC4H10+HO2<=>TC4H9+H2O2 +4.3320000E+002 +3.0100000E+000 +1.2090000E+004 !\AUTHOR: !\REF: X0.666 !\COMMENT: WARNING. SOURCE UNCLEAR
IC4H10+O<=>TC4H9+OH +1.9680000E+005 +2.4020000E+000 +1.1500000E+003 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT:
IC4H10+CH3O<=>TC4H9+CH3OH +1.9000000E+010 +0.0000000E+000 +2.8000000E+003 !\AUTHOR: !\REF:TAMURA ESTIMATE !\COMMENT:
IC4H10+O2<=>TC4H9+HO2 +1.0000000E+013 +0.0000000E+000 +4.8200000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT:
IC4H10+O2CHO<=>TC4H9+HO2CHO +2.8000000E+012 +0.0000000E+000 +1.6010000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT:
IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+CH3O2<=>TC4H9+CH3O2H +1.3660000E+002 +3.1200000E+000 +1.3190000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT:
IC4H10+C2H5O2<=>TC4H9+C2H5O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+CH3CO3<=>TC4H9+CH3CO3H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT:
IC4H10+IC4H9<=>TC4H9+IC4H10 +2.5000000E+010 +0.0000000E+000 +7.9000000E+003 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ISOMERISATION \A \N \EA
!___________________________________________________________________________________________________________
IC4H9<=>TC4H9 +3.5600000E+010 +8.8000000E-001 +3.4600000E+004 !\AUTHOR: !\REF:D.M. Matheu, W.H. Green, J.M. Grenda, Int. J. Chem. Kin. 2003 Volume 35, Issue 3, 2003, Pages: 95?19 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
IC4H9<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\ FROM K. ZHANG ESTIMATED !\COMMENT:
PLOG / +1.0000000E-001 +3.1500000E+041 -9.5000000E+000 +3.3486000E+004 /
PLOG / +1.0000000E+000 +6.7500000E+044 -1.0070000E+001 +3.7209000E+004 /
PLOG / +1.0000000E+001 +7.7900000E+044 -9.7000000E+000 +3.9751000E+004 /
PLOG / +1.0000000E+002 +3.6100000E+039 -7.7800000E+000 +3.9583000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_RO2 \A \N \EA
!___________________________________________________________________________________________________________
TC4H9+HO2<=>TC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
TC4H9+CH3O2<=>TC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
TC4H9+NC3H7O2<=>TC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
TC4H9+SC4H9O2<=>TC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
TC4H9+PC4H9O2<=>TC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
TC4H9+IC3H7O2<=>TC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H9+HO2<=>IC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H9+CH3O2<=>IC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H9+NC3H7O2<=>IC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H9+SC4H9O2<=>IC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H9+PC4H9O2<=>IC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H9+IC3H7O2<=>IC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \TC4H9O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
CH3COCH3+CH3<=>TC4H9O +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2 \A \N \EA
!___________________________________________________________________________________________________________
TC4H9O+O2<=>IC4H8O+HO2 +8.1000000E+011 +0.0000000E+000 +4.7000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \TC4H9O
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \IC4H9O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC4H9O+H<=>IC3H7CHO+H2 +1.9900000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT:
IC4H9O+O2<=>IC3H7CHO+HO2 +1.9300000E+011 +0.0000000E+000 +1.6600000E+003 !\AUTHOR: !\REF:!\ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). !\COMMENT:
IC4H9O+O<=>IC3H7CHO+OH +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT:
IC4H9O+OH<=>IC3H7CHO+H2O +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT:
IC4H9O+HO2<=>IC3H7CHO+H2O2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT:
IC4H9O+CH3<=>IC3H7CHO+CH4 +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
IC3H7CHO+H<=>IC4H9O +1.0000000E+012 +0.0000000E+000 +5.8600000E+003 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT:
CH2O+IC3H7<=>IC4H9O +5.0000000E+010 +0.0000000E+000 +2.3300000E+003 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \IC4H9O
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
TC3H6CHO+H<=>IC3H7CHO +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT:
SC4H7OH-I<=>IC3H7CHO +8.5900000E+011 +3.1800000E-001 +5.5900000E+004 !\AUTHOR: !\REF: AUTOMERIZATION OF 1-PROPENOL (CH3CHCHOH) TO PROPANAL (C2H5CHO) !\COMMENT:
IC3H7+HCO<=>IC3H7CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
IC4H8O<=>IC3H7CHO +4.1800000E+013 +0.0000000E+000 +5.2720000E+004 !\AUTHOR: !\REF: X 2.0 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC3H7CHO+HO2<=>IC3H7CO+H2O2 +3.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT:
IC3H7CHO+CH3<=>IC3H7CO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 !\COMMENT:
IC3H7CHO+O<=>IC3H7CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. !\COMMENT:
IC3H7CHO+O2<=>IC3H7CO+HO2 +4.0000000E+013 +0.0000000E+000 +3.7600000E+004 !\AUTHOR: !\REF:!\BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 !\COMMENT:
IC3H7CHO+OH<=>IC3H7CO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT:
IC3H7CHO+H<=>IC3H7CO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT:
IC3H7CHO+OH<=>IC3H6CHO+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT:
IC3H7CHO+HO2<=>IC3H6CHO+H2O2 +2.7400000E+004 +2.5500000E+000 +1.5500000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT:
IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H +4.7600000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT:
TC3H6CHO+H2<=>IC3H7CHO+H +2.1600000E+005 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT:
IC3H7CHO+HO2<=>TC3H6CHO+H2O2 +8.0000000E+010 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. !\COMMENT:
IC3H7CHO+OH<=>TC3H6CHO+H2O +1.6840000E+012 +0.0000000E+000 -7.8100000E+002 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT:
IC4H8O+OH<=>IC3H6CHO+H2O +7.5200000E+004 +2.4900000E+000 -1.4741000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT:
IC4H8O+H<=>IC3H6CHO+H2 +8.7900000E+004 +2.6800000E+000 +2.9100000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT:
IC4H8O+HO2<=>IC3H6CHO+H2O2 +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT:
IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H +1.2250000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT:
IC4H8O+CH3<=>IC3H6CHO+CH4 +1.9930000E+001 +3.3700000E+000 +7.6340000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT:
IC4H8O+O<=>IC3H6CHO+OH +1.4500000E+005 +2.4700000E+000 +8.7600000E+002 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT:
IC4H8O+O2<=>IC3H6CHO+HO2 +1.5000000E+013 +0.0000000E+000 +5.0150000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \TC3H6CHO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
IC3H5CHO+H<=>TC3H6CHO +1.3000000E+013 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250?75. !\COMMENT:
IC3H6CO+H<=>TC3H6CHO +1.3000000E+013 +0.0000000E+000 +4.8000000E+003 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250?75. !\COMMENT:
IC3H6CO+OH<=>IC3H7+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ANALOGY TO 1C4H8+OH !\COMMENT:
IC3H6CO+OH<=>C3H6OH2-1+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
TC3H6CHO+HO2<=>IC3H7CHO+O2 +3.6750000E+012 +0.0000000E+000 +1.3100000E+003 !\AUTHOR: !\REF:!\LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) !\COMMENT:
TC3H6CHO+CH3<=>IC3H5CHO+CH4 +3.0100000E+012 -3.2000000E-001 -1.3100000E+002 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
TC3H6CHO+CH2O<=>IC3H7CHO+HCO +2.5200000E+008 +1.9000000E+000 +1.8190000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT:
TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 +4.7000000E+002 +3.3000000E+000 +1.9840000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_RO2 \A \N \EA
!___________________________________________________________________________________________________________
TC3H6CHO+O2<=>TC3H6O2CHO +1.9900000E+017 -2.1000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT:
TC3H6O2CHO<=>IC3H5O2HCHO +6.0000000E+011 +0.0000000E+000 +2.9880000E+004 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT:
TC3H6O2CHO<=>TC3H6O2HCO +1.0000000E+011 +0.0000000E+000 +2.5750000E+004 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT:
IC3H5CHO+HO2<=>IC3H5O2HCHO +2.2300000E+011 +0.0000000E+000 +1.0600000E+004 !\AUTHOR: !\REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
TC3H6OCHO+OH<=>TC3H6CHO+HO2 +2.0180000E+017 -1.2000000E+000 +2.1010000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91 (PROPENE). !\COMMENT:
TC3H6OCHO<=>CH3COCH3+HCO +3.9800000E+013 +0.0000000E+000 +9.7000000E+003 !\AUTHOR: !\REF:CURRAN AND GAFFURI, 1995. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_OH_TERMINATION \A \N \EA
!___________________________________________________________________________________________________________
TC3H6CHO+OH<=>IC3H6OHCHO +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C3H6OH2-1+HCO<=>IC3H6OHCHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:!\TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \IC3H5CHO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC3H5CHO+H<=>IC3H5CO+H2 +7.1474036E+005 +2.3567400E+000 +1.5771627E+003 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT:
IC3H5CHO+O2<=>IC3H5CO+HO2 +2.0000000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
IC3H5CHO+O<=>IC3H5CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT:
IC3H5CHO+OH<=>IC3H5CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT:
IC3H5CHO+HO2<=>IC3H5CO+H2O2 +1.1773000E-004 +4.9196600E+000 +3.6842744E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT:
IC3H5CHO+CH3<=>IC3H5CO+CH4 +1.2487900E+000 +3.6338600E+000 +4.3289348E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT:
IC3H5CHO+H<=>IC3H4CHO-A+H2 +3.6400000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT:
IC3H5CHO+O2<=>IC3H4CHO-A+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT:
IC3H5CHO+OH<=>IC3H4CHO-A+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT:
IC3H5CHO+O<=>IC3H4CHO-A+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT:
IC3H5CHO+HO2<=>IC3H4CHO-A+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT:
IC3H5CHO+CH3<=>IC3H4CHO-A+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
IC3H5CO<=>C3H5-T+CO +1.2780000E+020 -1.8900000E+000 +3.4460000E+004 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT:
C3H4-A+HCO<=>IC3H4CHO-A +4.0209730E+004 +2.5181500E+000 +8.8475357E+003 !\AUTHOR: !\ REF: ANALOGY TO C3H4-A+CH3--->IC4H7 ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
IC3H7+CO<=>IC3H7CO +1.5000000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 !\COMMENT:
C2H3CHO+CH3<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \IC3H5CHO
!===========================================================================================================
!===========================================================================================================
!\ENDSUBSPECIES: \TC3H6CHO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \SC4H7OH-I
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_CAT_ISO \A \N \EA
!___________________________________________________________________________________________________________
SC4H7OH-I+HO2<=>IC3H7CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN
SC4H7OH-I+HOCHO<=>IC3H7CHO+HOCHO +2.8100000E-002 +3.2860000E+000 -4.5090000E+003 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
SC4H7OH-I+H<=>IC4H6OH+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT:
SC4H7OH-I+O<=>IC4H6OH+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT:
SC4H7OH-I+OH<=>IC4H6OH+H2O +4.3950169E+004 +2.6784100E+000 -8.2710300E+002 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT:
SC4H7OH-I+HO2<=>IC4H6OH+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT:
SC4H7OH-I+CH3<=>IC4H6OH+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT:
SC4H7OH-I+CH3O<=>IC4H6OH+CH3OH +1.6800000E+011 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT:
SC4H7OH-I+CH3O2<=>IC4H6OH+CH3O2H +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC4H6OH+H=>CH3+C3H4-A+OH +4.0209730E+004 +2.5181500E+000 +8.8475357E+003 !\AUTHOR: !\ BUTENOL RADICAL DECOMPOSITION !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \SC4H7OH-I
!===========================================================================================================
!===========================================================================================================
!\ENDSUBSPECIES: \IC3H7CHO\IC4H8O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA
!___________________________________________________________________________________________________________
TC4H9+O2<=>IC4H8+HO2 +8.3700000E-001 +3.5900000E+000 +1.1960000E+004 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT:
IC4H9+O2<=>IC4H8+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_RO2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H9+O2<=>IC4H9O2 +6.6946000E+013 -3.0000000E-001 -1.8720000E+002 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT:
TC4H9+O2<=>TC4H9O2 +6.6946000E+013 -3.0000000E-001 -1.8720000E+002 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H9O2<=>IC4H8+HO2 +1.9400000E+008 +1.2700000E+000 +2.9600000E+004 !\AUTHOR: !\ ALL USE DEAN'S DATA FIRST TWO 2011, SECOND TWO 2013 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_QOOH \A \N \EA
!___________________________________________________________________________________________________________
IC4H9O2<=>IC4H8O2H-I +9.8200000E+007 +1.3000000E+000 +2.1500000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT:
IC4H9O2<=>IC4H8O2H-T +2.3100000E+009 +8.0000000E-001 +2.7100000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT:
TC4H9O2<=>TC4H8O2H-I +4.5210000E+009 +1.2000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
IC4H8O2H-I<=>CC4H8O+OH +4.4700000E+011 +0.0000000E+000 +2.1900000E+004 !\AUTHOR: !\REF:GREEN 2003 !\COMMENT:
IC4H8O2H-I=>OH+CH2O+C3H6 +8.4510000E+015 -6.8000000E-001 +2.9170000E+004 !\AUTHOR: !\REF:GREEN 2003 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \CC4H8O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
CC4H8O+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
CC4H8O+H=>CH2O+C3H5-A+H2 +3.5100000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
CC4H8O+O=>CH2O+C3H5-A+OH +1.1240000E+014 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
CC4H8O+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
CC4H8O+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
CC4H8O+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \CC4H8O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \QOOH_O2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H8O2H-I+O2<=>IC4H8OOH-IO2 +9.3531600E+011 +1.0000000E-001 -1.0108800E+003 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT:
IC4H8O2H-T+O2<=>IC4H8OOH-TO2 +5.0448200E+012 -1.0000000E-001 -6.5520000E+002 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT:
TC4H8O2H-I+O2<=>TC4H8OOH-IO2 +2.2844294E+010 +5.0000000E-001 -7.8624000E+002 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC4H8OOH-IO2<=>IC4KETII+OH +5.0000000E+010 +0.0000000E+000 +2.1400000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM
IC4H8OOH-TO2<=>IC4KETIT+OH +4.0000000E+011 +0.0000000E+000 +3.1500000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM
IC4H8OOH-TO2<=>TIC4H7Q2-I +6.0000000E+011 +0.0000000E+000 +3.4500000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM
IC4H8OOH-IO2<=>IIC4H7Q2-I +3.7500000E+010 +0.0000000E+000 +2.4400000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM
IC4H8OOH-IO2<=>IIC4H7Q2-T +1.0000000E+011 +0.0000000E+000 +2.9200000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM
TC4H8OOH-IO2<=>TIC4H7Q2-I +9.8200000E+007 +1.3000000E+000 +2.1500000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM
IC4H8O2H-T<=>IC4H8O+OH +1.5500000E+012 +0.0000000E+000 +1.3400000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \POOH_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
AC3H5OOH+CH2O2H<=>IIC4H7Q2-I +8.5000000E+010 +0.0000000E+000 +1.0600000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT:
IC4H7OOH+HO2<=>IIC4H7Q2-T +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT:
TIC4H7Q2-I<=>IC4H7OOH+HO2 +1.6000000E+012 +2.3000000E-001 +1.5200000E+004 !\AUTHOR: !\REF: GREEN 2003 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \IC4KETII\IC4KETIT
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
IC4KETII=>CH2O+C2H5CO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: IC4KETII\IC4KETIT
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_RO2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H9O2+CH3O2=>IC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+C2H5O2=>IC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+CH3CO3=>IC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+IC4H9O2=>O2+IC4H9O+IC4H9O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+TC4H9O2=>IC4H9O+TC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+PC4H9O2=>IC4H9O+PC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+SC4H9O2=>IC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+NC3H7O2=>IC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+IC3H7O2=>IC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+HO2=>IC4H9O+OH+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+C2H5O2=>TC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+CH3CO3=>TC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+TC4H9O2=>O2+TC4H9O+TC4H9O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+PC4H9O2=>TC4H9O+PC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+SC4H9O2=>TC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+NC3H7O2=>TC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+IC3H7O2=>TC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+HO2=>TC4H9O+OH+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RO2_R \A \N \EA
!___________________________________________________________________________________________________________
IC4H9O2+CH3<=>IC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+C2H5<=>IC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+IC3H7<=>IC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+NC3H7<=>IC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+PC4H9<=>IC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+SC4H9<=>IC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+IC4H9<=>IC4H9O+IC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+TC4H9<=>IC4H9O+TC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+C3H5-A<=>IC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+C4H71-3<=>IC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
IC4H9O2+IC4H7<=>IC4H9O+IC4H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+CH3<=>TC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+C2H5<=>TC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+IC3H7<=>TC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+NC3H7<=>TC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+PC4H9<=>TC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+SC4H9<=>TC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+IC4H9<=>TC4H9O+IC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+TC4H9<=>TC4H9O+TC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+C3H5-A<=>TC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
TC4H9O2+C4H71-3<=>TC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM.
!===========================================================================================================
!\SUBSPECIES: \IC4H9O2H
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
IC4H9O2H<=>IC4H9O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC4H9O2+HO2<=>IC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE? !\COMMENT:
IC4H9O2+H2O2<=>IC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+H2<=>IC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT:
IC4H9O2+CH4<=>IC4H9O2H+CH3 +1.1300000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+CH2O<=>IC4H9O2H+HCO +1.3000000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+C2H6<=>IC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+C2H4<=>IC4H9O2H+C2H3 +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE: ANALOGY WITH C2H4+CH3O2 !\COMMENT:
IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH +4.2000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM
!===========================================================================================================
!\SUBSPECIES: \TC4H9O2H
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
TC4H9O2H<=>TC4H9O+OH +5.9500000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
TC4H9O2+CH4<=>TC4H9O2H+CH3 +1.1300000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+C2H6<=>TC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH +4.2000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
TC4H9O2+HO2<=>TC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE? !\COMMENT:
TC4H9O2+H2O2<=>TC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+CH2O<=>TC4H9O2H+HCO +1.3000000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT:
TC4H9O2+C2H4<=>TC4H9O2H+C2H3 +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
TC4H9O2+H2<=>TC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT:
TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \IC4H10
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \IC4H8
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
IC4H8<=>IC4H7-I1+H +7.7100000E+069 -1.6090000E+001 +1.4000000E+005 ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION
IC4H8<=>C3H5-T+CH3 +1.4200000E+093 -2.2790000E+001 +1.3382500E+005 ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION
PLOG / +1.0000000E-001 +1.2600000E+094 -2.2990000E+001 +1.3402400E+005 /
PLOG / +1.0000000E+000 +6.7600000E+093 -2.2510000E+001 +1.3793300E+005 /
PLOG / +3.5000000E+000 +3.1400000E+090 -2.1370000E+001 +1.3786600E+005 /
PLOG / +1.0000000E+001 +9.2000000E+085 -1.9940000E+001 +1.3649800E+005 /
PLOG / +3.5000000E+001 +6.0500000E+078 -1.7760000E+001 +1.3343700E+005 /
PLOG / +1.0000000E+002 +4.8700000E+071 -1.5650000E+001 +1.2991900E+005 /
IC4H8<=>IC4H7+H +4.6600000E+092 -2.2450000E+001 +1.2905900E+005 ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION
PLOG / +1.0000000E-001 +7.5100000E+095 -2.3380000E+001 +1.2921400E+005 /
PLOG / +1.0000000E+000 +3.5900000E+088 -2.0990000E+001 +1.2781300E+005 /
PLOG / +3.5000000E+000 +2.9600000E+082 -1.9120000E+001 +1.2545600E+005 /
PLOG / +1.0000000E+001 +2.1300000E+076 -1.7270000E+001 +1.2262900E+005 /
PLOG / +3.5000000E+001 +1.1300000E+068 -1.4820000E+001 +1.1841600E+005 /
PLOG / +1.0000000E+002 +4.7300000E+060 -1.2660000E+001 +1.1440400E+005 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC4H8+OH<=>IC4H7+H2O +4.3950169E+004 +2.6784100E+000 -8.2710300E+002 !\AUTHOR: !\REF: !\COMMENT:
IC4H8+OH<=>IC4H7-I1+H2O +1.0930095E+004 +2.8147700E+000 +1.1141999E+003 !AUTHOR: !REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY ! MULTIPLY BY 2 FROM THE CALCULATION
IC4H8+O2<=>IC4H7+HO2 +3.1200000E+013 +0.0000000E+000 +3.7450000E+004 !AUTHOR: !REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460. INCREASED BY 40% AT 800-1000 K.
IC4H8+O2<=>IC4H7-I1+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !AUTHOR: !REF: C-J CHEN AND J. W. BOZZELLI J. PHYS. CHEM. A, 2000, 104, 9715-9732.
IC4H8+H<=>IC4H7+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
IC4H8+H<=>IC4H7-I1+H2 +8.6210000E+002 +3.2500000E+000 +1.2166980E+004 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
IC4H8+O<=>IC4H7+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !AUTHOR: !REF: ANALOGY WITH C2H4
IC4H8+O<=>IC4H7-I1+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !AUTHOR: !REF: ANALOGY WITH C2H4
IC4H8+HO2<=>IC4H7+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !AUTHOR: !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218)
IC4H8+HO2<=>IC4H7-I1+H2O2 +9.7038941E+004 +2.5489200E+000 +2.4733172E+004 !AUTHOR: !REF: C3 NUIG CALCULATION J.MENDES
IC4H8+CH3<=>IC4H7+CH4 +3.2000000E+012 +0.0000000E+000 +1.0000000E+004 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453.
IC4H8+CH3<=>IC4H7-I1+CH4 +2.0000000E+012 +0.0000000E+000 +1.5000000E+004 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453.
IC4H8+CH3O<=>IC4H7+CH3OH +1.6800000E+011 +0.0000000E+000 +2.6000000E+003 !AUTHOR: !REF: ANALOGY TO C3H6+CH3O
IC4H8+C3H5-A<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983
IC4H8+C3H5-S<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983
IC4H8+C3H5-T<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983
IC4H8+CH3O2<=>IC4H7+CH3O2H +1.5400000E-001 +4.4030000E+000 +1.3547200E+004 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2
IC4H8+CH3CO3<=>IC4H7+CH3CO3H +1.5400000E-001 +4.4030000E+000 +1.3547200E+004 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2
IC4H8+O2CHO<=>IC4H7+HO2CHO +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !AUTHOR: !REF:ANALOGY WITH RH+RO2 --> R+RO2H
IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE
TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE
PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE
SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE
IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE
NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE
IC4H7O+IC4H8<=>IC4H7OH+IC4H7 +2.7000000E+011 +0.0000000E+000 +4.0000000E+003 !AUTHOR: !REF:PITZ ESTIMATE
IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !AUTHOR: !REF:CURRAN ESTIMATE
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
IC4H7<=>IC4H7-I1 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT:
PLOG / +1.0000000E-001 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 /
PLOG / +1.0000000E+000 +5.0000000E+051 -1.3020000E+001 +7.3300000E+004 /
PLOG / +1.0000000E+001 +9.7000000E+048 -1.1730000E+001 +7.3700000E+004 /
PLOG / +1.0000000E+002 +4.8600000E+044 -9.8400000E+000 +7.3400000E+004 /
C3H4-A+CH3<=>IC4H7 +4.0209700E+004 +2.5000000E+000 +8.8475000E+003 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC4H7+HO2<=>IC4H7O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 /
PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 /
PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 /
PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 /
PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 /
IC4H7+HO2<=>IC4H7OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 /
PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 /
PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 /
PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 /
PLOG / +1.0000000E+002 +1.4400000E+032 -6.0100000E+000 +6.0536000E+003 /
IC4H7+HO2<=>IC3H5CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 /
PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 /
PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 /
PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 /
PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 /
IC4H7OOH<=>IC3H5CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 /
PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 /
PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 /
PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 /
PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 /
IC4H7OOH<=>IC4H7O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 /
PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 /
PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 /
PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 /
PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 /
IC4H7O<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +7.2600000E+006 +1.8200000E-001 +1.7815500E+004 /
PLOG / +1.0000000E-002 +6.9700000E+016 -2.5000000E+000 +2.0878700E+004 /
PLOG / +1.0000000E-001 +6.6400000E+023 -4.2300000E+000 +2.3565000E+004 /
PLOG / +1.0000000E+000 +1.0700000E+026 -4.5600000E+000 +2.4622900E+004 /
PLOG / +1.0000000E+001 +6.5000000E+029 -5.3700000E+000 +2.6645000E+004 /
PLOG / +1.0000000E+002 +4.6300000E+031 -5.5900000E+000 +2.8915300E+004 /
PLOG / +1.0000000E+003 +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 /
IC4H7O<=>IC3H5OCH2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +3.1700000E+020 -4.1500000E+000 +1.2121300E+004 /
PLOG / +1.0000000E-002 +4.7900000E+024 -5.0300000E+000 +1.4606100E+004 /
PLOG / +1.0000000E-001 +1.9000000E+026 -5.1600000E+000 +1.6124400E+004 /
PLOG / +1.0000000E+000 +1.5100000E+028 -5.4000000E+000 +1.8165400E+004 /
PLOG / +1.0000000E+001 +2.4200000E+028 -5.1700000E+000 +1.9691200E+004 /
PLOG / +1.0000000E+002 +5.5700000E+024 -3.8600000E+000 +1.9395200E+004 /
PLOG / +1.0000000E+003 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 /
IC4H7O<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +5.2500000E-049 +1.5500000E+001 -1.5639900E+004 /
PLOG / +1.0000000E-002 +1.4600000E-088 +2.7600000E+001 -3.5995000E+004 /
PLOG / +1.0000000E-001 +4.4400000E-022 +8.3800000E+000 -3.8190000E+003 /
PLOG / +1.0000000E+000 +6.2300000E+012 -1.4400000E+000 +1.0829200E+004 /
PLOG / +1.0000000E+001 +3.4800000E+042 -9.9100000E+000 +2.5297900E+004 /
PLOG / +1.0000000E+002 +1.8800000E+038 -8.1600000E+000 +2.5974500E+004 /
PLOG / +1.0000000E+003 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 /
IC4H7O<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +3.0000000E+015 -2.3100000E+000 +1.4667900E+004 /
PLOG / +1.0000000E-002 +1.5000000E+022 -3.9600000E+000 +1.8283000E+004 /
PLOG / +1.0000000E-001 +1.9500000E+023 -3.9900000E+000 +1.9143300E+004 /
PLOG / +1.0000000E+000 +1.1500000E+025 -4.2400000E+000 +2.0311200E+004 /
PLOG / +1.0000000E+001 +1.7600000E+028 -4.8900000E+000 +2.2765200E+004 /
PLOG / +1.0000000E+002 +1.4100000E+027 -4.2800000E+000 +2.3770600E+004 /
PLOG / +1.0000000E+003 +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 /
IC4H7O<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +6.6200000E+016 -2.8400000E+000 +1.3197000E+004 /
PLOG / +1.0000000E-002 +1.2600000E+020 -3.5300000E+000 +1.5469200E+004 /
PLOG / +1.0000000E-001 +2.1300000E+021 -3.6400000E+000 +1.6584500E+004 /
PLOG / +1.0000000E+000 +1.0700000E+024 -4.1600000E+000 +1.8985000E+004 /
PLOG / +1.0000000E+001 +8.4200000E+025 -4.4000000E+000 +2.2382600E+004 /
PLOG / +1.0000000E+002 +1.8600000E+021 -2.7300000E+000 +2.3658800E+004 /
PLOG / +1.0000000E+003 +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 /
IC3H5OCH2<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +3.3000000E+009 -6.3800000E-001 +1.9747800E+004 /
PLOG / +1.0000000E-002 +3.3600000E+021 -3.9000000E+000 +2.3945200E+004 /
PLOG / +1.0000000E-001 +2.9100000E+029 -5.9000000E+000 +2.7249700E+004 /
PLOG / +1.0000000E+000 +1.8300000E+034 -6.9400000E+000 +3.0690400E+004 /
PLOG / +1.0000000E+001 +9.7200000E+033 -6.5000000E+000 +3.3002500E+004 /
PLOG / +1.0000000E+002 +2.6800000E+027 -4.2600000E+000 +3.3305600E+004 /
PLOG / +1.0000000E+003 +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 /
IC3H5OCH2<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +8.0100000E-092 +2.7800000E+001 -3.7321200E+004 /
PLOG / +1.0000000E-002 +7.7800000E-011 +3.7000000E+000 -2.7669000E+003 /
PLOG / +1.0000000E-001 +5.1100000E+015 -2.7600000E+000 +1.5937600E+004 /
PLOG / +1.0000000E+000 +4.4800000E+025 -5.2000000E+000 +2.1532200E+004 /
PLOG / +1.0000000E+001 +3.9700000E+034 -7.4100000E+000 +2.8116900E+004 /
PLOG / +1.0000000E+002 +5.6200000E+022 -3.5600000E+000 +2.5806700E+004 /
PLOG / +1.0000000E+003 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 /
IC3H5OCH2<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +4.9300000E+024 -5.0500000E+000 +2.0108400E+004 /
PLOG / +1.0000000E-002 +2.1400000E+028 -5.8000000E+000 +2.2219400E+004 /
PLOG / +1.0000000E-001 +1.9300000E+032 -6.6400000E+000 +2.5108200E+004 /
PLOG / +1.0000000E+000 +8.6000000E+034 -7.1100000E+000 +2.8209100E+004 /
PLOG / +1.0000000E+001 +2.1700000E+034 -6.6400000E+000 +3.0647600E+004 /
PLOG / +1.0000000E+002 +4.1700000E+028 -4.7100000E+000 +3.1231900E+004 /
PLOG / +1.0000000E+003 +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 /
IC3H5OCH2<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +8.2300000E+026 -5.8400000E+000 +1.9356900E+004 /
PLOG / +1.0000000E-002 +1.3200000E+029 -6.2100000E+000 +2.1293600E+004 /
PLOG / +1.0000000E-001 +3.4700000E+032 -6.9600000E+000 +2.4197300E+004 /
PLOG / +1.0000000E+000 +1.4400000E+036 -7.7600000E+000 +2.8007800E+004 /
PLOG / +1.0000000E+001 +9.7200000E+037 -8.0200000E+000 +3.2394600E+004 /
PLOG / +1.0000000E+002 +2.4300000E+031 -5.8100000E+000 +3.4295800E+004 /
PLOG / +1.0000000E+003 +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 /
IC3H6CHO<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +6.8900000E-069 +2.1500000E+001 +2.6380000E+003 /
PLOG / +1.0000000E-002 +5.3400000E-033 +1.1100000E+001 +1.6749100E+004 /
PLOG / +1.0000000E-001 +6.1100000E+026 -6.0100000E+000 +4.4116700E+004 /
PLOG / +1.0000000E+000 +8.0400000E+035 -8.3100000E+000 +4.6919700E+004 /
PLOG / +1.0000000E+001 +5.5200000E+040 -9.1900000E+000 +5.0508700E+004 /
PLOG / +1.0000000E+002 +5.8500000E+035 -7.1800000E+000 +5.2038400E+004 /
PLOG / +1.0000000E+003 +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 /
IC3H6CHO<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +1.6100000E+010 -1.2400000E+000 +3.2371300E+004 /
PLOG / +1.0000000E-002 +5.8400000E+015 -2.6100000E+000 +3.2878400E+004 /
PLOG / +1.0000000E-001 +3.6400000E+023 -4.6000000E+000 +3.4275300E+004 /
PLOG / +1.0000000E+000 +7.5800000E+031 -6.6300000E+000 +3.7895400E+004 /
PLOG / +1.0000000E+001 +2.8600000E+032 -6.3000000E+000 +3.9990700E+004 /
PLOG / +1.0000000E+002 +1.5700000E+023 -3.1400000E+000 +3.8011700E+004 /
PLOG / +1.0000000E+003 +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 /
IC3H6CHO<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +2.9000000E+032 -7.2400000E+000 +2.5687500E+004 /
PLOG / +1.0000000E-002 +5.3000000E+033 -7.2800000E+000 +2.7100600E+004 /
PLOG / +1.0000000E-001 +2.0000000E+035 -7.4100000E+000 +2.9027300E+004 /
PLOG / +1.0000000E+000 +1.0100000E+034 -6.7000000E+000 +3.0018100E+004 /
PLOG / +1.0000000E+001 +9.7600000E+027 -4.6300000E+000 +2.8923900E+004 /
PLOG / +1.0000000E+002 +2.1100000E+019 -1.8500000E+000 +2.6239800E+004 /
PLOG / +1.0000000E+003 +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 /
C3H5-T+CH2O<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +2.6000000E+004 +2.2600000E+000 +1.5103000E+003 /
PLOG / +1.0000000E-002 +5.1300000E+004 +2.1700000E+000 +1.6755000E+003 /
PLOG / +1.0000000E-001 +3.9900000E+005 +1.9100000E+000 +2.2183000E+003 /
PLOG / +1.0000000E+000 +1.7500000E+007 +1.4500000E+000 +3.4280000E+003 /
PLOG / +1.0000000E+001 +1.3500000E+009 +9.3300000E-001 +5.1730000E+003 /
PLOG / +1.0000000E+002 +2.2400000E+011 +3.5700000E-001 +8.0013000E+003 /
PLOG / +1.0000000E+003 +6.0100000E+005 +2.0900000E+000 +7.8956000E+003 /
C3H5-T+CH2O<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346
PLOG / +1.0000000E-003 +1.1100000E+007 +1.0900000E+000 +1.8072000E+003 /
PLOG / +1.0000000E-002 +2.4700000E+007 +9.9300000E-001 +1.9949000E+003 /
PLOG / +1.0000000E-001 +2.4700000E+008 +7.0400000E-001 +2.5962000E+003 /
PLOG / +1.0000000E+000 +1.4200000E+010 +2.0900000E-001 +3.9342000E+003 /
PLOG / +1.0000000E+001 +3.4500000E+013 -7.2600000E-001 +6.9443000E+003 /
PLOG / +1.0000000E+002 +3.3100000E+014 -8.6600000E-001 +1.0965700E+004 /
PLOG / +1.0000000E+003 +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC4H7+CH3O2<=>IC4H7O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT:
PLOG / +1.0000000E-002 +3.3300000E+012 -1.5800000E-001 -1.4170000E+003 /
PLOG / +1.0000000E-001 +1.6600000E+014 -6.4200000E-001 -3.4910000E+002 /
PLOG / +1.0000000E+000 +2.5950000E+017 -1.5200000E+000 +2.3792000E+003 /
PLOG / +1.0000000E+001 +9.7800000E+014 -6.8400000E-001 +3.6153000E+003 /
PLOG / +1.0000000E+002 +5.4700000E+003 +2.7400000E+000 +1.1444000E+003 /
IC4H7+CH3O2<=>IC4H7OOCH3 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT:
PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 /
PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 /
PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 /
PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 /
PLOG / +1.0000000E+002 +3.4000000E+029 -5.2800000E+000 +4.5398000E+003 /
IC4H7OOCH3<=>IC4H7O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT:
PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 /
PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 /
PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 /
PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 /
PLOG / +1.0000000E+002 +2.5600000E+027 -3.6100000E+000 +4.6333100E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA
!___________________________________________________________________________________________________________
IC4H7O2+IC4H7<=>IC4H7O+IC4H7O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT:
PLOG / +1.0000000E-002 +2.5500000E+012 -1.5800000E-001 -1.4170000E+003 /
PLOG / +1.0000000E-001 +1.2500000E+014 -6.4200000E-001 -3.4910000E+002 /
PLOG / +1.0000000E+000 +1.9400000E+017 -1.5200000E+000 +2.3792000E+003 /
PLOG / +1.0000000E+001 +7.3300000E+014 -6.8400000E-001 +3.6153000E+003 /
PLOG / +1.0000000E+002 +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 /
IC4H7O2+IC4H7<=>IC4H7OOIC4H7 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT:
PLOG / +1.0000000E-002 +4.7800000E+030 -7.2300000E+000 +1.3362000E+003 /
PLOG / +1.0000000E-001 +1.5800000E+042 -1.0300000E+001 +5.5689000E+003 /
PLOG / +1.0000000E+000 +2.5800000E+044 -1.0600000E+001 +7.8515000E+003 /
PLOG / +1.0000000E+001 +6.9800000E+036 -7.9200000E+000 +6.4979000E+003 /
PLOG / +1.0000000E+002 +3.6000000E+031 -6.0100000E+000 +6.0536000E+003 /
IC4H7OOIC4H7<=>IC4H7O+IC4H7O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT:
PLOG / +1.0000000E-002 +3.7300000E+057 -1.3900000E+001 +5.4266900E+004 /
PLOG / +1.0000000E-001 +4.5000000E+053 -1.2400000E+001 +5.4193800E+004 /
PLOG / +1.0000000E+000 +8.4000000E+045 -9.8100000E+000 +5.2468500E+004 /
PLOG / +1.0000000E+001 +5.9800000E+035 -6.5400000E+000 +4.9429000E+004 /
PLOG / +1.0000000E+002 +3.2000000E+026 -3.6100000E+000 +4.6333100E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_RO2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H7+NC3H7O2<=>IC4H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H7+PC4H9O2<=>IC4H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H7+SC4H9O2<=>IC4H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H7+IC3H7O2<=>IC4H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
IC4H7+TC4H9O2<=>IC4H7O+TC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA
!___________________________________________________________________________________________________________
IC4H7+IC4H7<=>C3H4-A+AC5H10 +9.5500000E+040 -9.3000000E+000 +1.2470000E+004 !\AUTHOR: \REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4750-4761 !\COMMENT:
PLOG / +1.0000000E+000 +4.1000000E+040 -9.3000000E+000 +1.2470000E+004 /
PLOG / +4.0000000E+000 +3.4100000E+032 -6.8000000E+000 +9.1800000E+003 /
PLOG / +1.0000000E+001 +1.2600000E+028 -5.5000000E+000 +7.4100000E+003 /
IC4H7+IC4H7<=>H15DE25DM +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: ! ANALOGY FROM PROPENE, DEVIDED BY 2.3
PLOG / +3.9000000E-002 +3.2700000E+064 -1.5935000E+001 +2.0230000E+004 /
PLOG / +7.8000000E-002 +7.5000000E+059 -1.4490000E+001 +1.8600000E+004 /
PLOG / +1.5600000E-001 +1.1400000E+055 -1.2995000E+001 +1.6700000E+004 /
H15DE25DM+H<=>H15DE25DM-S+H2 +1.4200000E+006 +2.3151654E+000 +2.0759558E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+O2<=>H15DE25DM-S+HO2 +4.0000000E+014 +0.0000000E+000 +3.8890000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+O<=>H15DE25DM-S+OH +1.5924300E+011 +7.0000000E-001 +1.3000000E+001 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+OH<=>H15DE25DM-S+H2O +8.9500000E+004 +2.6369657E+000 -6.0000000E+000 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+HO2<=>H15DE25DM-S+H2O2 +1.0000000E+000 +3.8873669E+000 +9.3863572E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+CH3<=>H15DE25DM-S+CH4 +1.0000000E+000 +3.6490200E+000 +3.3740520E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+H<=>H15DE25DM-A+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+O2<=>H15DE25DM-A+HO2 +1.8600000E+009 +1.3010000E+000 +4.0939000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+O<=>H15DE25DM-A+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+OH<=>H15DE25DM-A+H2O +2.5300000E+005 +2.4600000E+000 +7.2944000E+002 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+HO2<=>H15DE25DM-A+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM+CH3<=>H15DE25DM-A+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
C3H5-T+B13DE2M<=>H15DE25DM-S +7.0700000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:C ZHOU ESTIMATEDG
C3H4-A+AC5H9-D<=>H15DE25DM-A +2.8400000E+004 +2.5000000E+000 +8.8475000E+003 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY
H15DE25DM-S+HO2<=>H15DE25DM-SO+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
IC3H5CHO+IC4H7<=>H15DE25DM-SO +2.5000000E+010 +0.0000000E+000 +6.3297400E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275
C3H5-T+IC4H7CHO<=>H15DE25DM-SO +2.5000000E+010 +0.0000000E+000 +1.5526420E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275
IC4H7CHO+OH=>CH2CHO+C3H4-A+H2O +5.0640000E+007 +2.4600000E+000 +7.2944000E+002 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING
H15DE25DM-A+HO2<=>H15DE25DM-AO+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: THE SAME AS ALLYL+HO2
H15DE2M-T+CH2O<=>H15DE25DM-AO +2.5000000E+010 +0.0000000E+000 +4.7865800E+003 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250
IC4H7+C3H4-A<=>H15DE2M-T +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC4H7-I1+H<=>C3H4-A+CH4 +3.3330000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT:
IC4H7-I1+H<=>C3H4-P+CH4 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
IC4H7-I1+O<=>C3H6+HCO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
IC4H7-I1+OH=>C3H6+HCO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
IC4H7-I1+HO2=>C3H6+HCO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
IC4H7-I1+HCO<=>IC4H8+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
IC4H7-I1+CH3<=>C3H4-P+C2H6 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
IC4H7-I1+O2<=>CH3COCH3+HCO +3.1000000E+031 -5.9440000E+000 +5.7484000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT:
IC4H7-I1+O2<=>TC3H6CHO+O +5.3800000E+018 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT:
IC4H7-I1+O2<=>IC3H5CHO+OH +2.7000000E+019 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_O2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H7+O2<=>IC4H7O2 +1.0900000E+010 +5.6725000E-001 +2.2900000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: HPL ONLY
IC4H7+O<=>IC3H5CHO+H +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: HPL ONLY
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA
!___________________________________________________________________________________________________________
IC4H7O2<=>IC4H6OOH-I +1.4100000E+005 +1.8358600E+000 +1.9820000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
IC4H7O2<=>CCYCCOOC-T1 +1.1900000E+008 +8.0412000E-001 +2.8020000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
IC4H7O2<=>C2CYCOOC-I1 +1.0700000E+008 +8.9161000E-001 +2.9720000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
IC4H7O2<=>IC4H7O+O +1.8200000E+014 +0.0000000E+000 +6.0620000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
IC4H7O2<=>IC3H5CHO+OH +1.5200000E+009 +1.0252400E+000 +3.9460000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
IC4H6OOH-I<=>CVCYCCOC+OH +6.8200000E+012 -3.4545000E-001 +4.2140000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
IC4H6OOH-I<=>C3H4-A+CH2O2H +1.1800000E+012 +9.1203000E-001 +5.1390000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
IC4H6OOH-I<=>IC3H5CHO+OH +2.4200000E+009 +8.7390000E-001 +5.4090000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
CCYCCOOC-T1<=>CCYC2OCO +4.5600000E+011 +9.2729000E-001 +1.7470000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
CCYCCOOC-T1<=>CCYCCOOC-I2 +3.5600000E+013 +0.0000000E+000 +3.8820000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
CCYCCOOC-I2<=>CHOIC3H6O +3.1900000E+014 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
C2CYCOOC-I1<=>IC3H5OOCH2 +4.4100000E+013 -2.2618000E-001 +1.8500000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
IC3H5OOCH2<=>CH3COCH2+CH2O +1.4100000E+010 +0.0000000E+000 +1.0000000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
CHOIC3H6O<=>CH3CHCHO+CH2O +4.3000000E+012 +0.0000000E+000 +9.7800000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
CCYC2OCO<=>CCYCCO-T1+CH2O +1.7400000E+013 +0.0000000E+000 +1.8150000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
C2CYCOOC-I1<=>CCYC2OCO +1.2100000E+013 +1.0180000E-001 +2.0320000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RAO2_RAO2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H7O2+IC4H7O2=>IC4H7O+IC4H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: ALKANES ESTIMATED !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT?
! IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2
IC4H7O2+IC4H8<=>IC4H7+IC4H7OOH +1.4600000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
IC4H8+H<=>IC4H9 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
PLOG / +1.3000000E-003 +7.9900000E+081 -2.3161000E+001 +2.2239000E+004 /
PLOG / +4.0000000E-002 +4.2400000E+068 -1.8427000E+001 +1.9665000E+004 /
PLOG / +1.0000000E+000 +1.0400000E+049 -1.1500000E+001 +1.5359000E+004 /
PLOG / +1.0000000E+001 +6.2000000E+041 -8.8920000E+000 +1.4637000E+004 /
!PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/
DUP
IC4H8+H<=>IC4H9 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
PLOG / +1.3000000E-003 +1.8500000E+026 -5.8300000E+000 +3.8658000E+003 /
PLOG / +4.0000000E-002 +2.8200000E+030 -6.4900000E+000 +5.4708000E+003 /
PLOG / +1.0000000E+000 +3.7800000E+028 -5.5700000E+000 +5.6251000E+003 /
PLOG / +1.0000000E+001 +1.4600000E+025 -4.2800000E+000 +5.2478000E+003 /
!REF: REFIT TO ONE PARAMETER TO AVOID PROBLEMS WITH NEGATIVE K
PLOG / +1.0000000E+002 +4.2200000E+027 -4.3900000E+000 +9.3458000E+003 /
DUP
IC4H8+H<=>TC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
PLOG / +1.3000000E-003 +1.3500000E+044 -1.0680000E+001 +8.1964000E+003 /
PLOG / +4.0000000E-002 +2.1100000E+057 -1.4230000E+001 +1.5147000E+004 /
PLOG / +1.0000000E+000 +3.2600000E+061 -1.4940000E+001 +2.0161000E+004 /
PLOG / +1.0000000E+001 +5.3000000E+056 -1.3120000E+001 +2.0667000E+004 /
PLOG / +1.0000000E+002 +1.1100000E+050 -1.0800000E+001 +2.0202000E+004 /
DUP
IC4H8+H<=>TC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
PLOG / +1.3000000E-003 +2.1700000E+130 -3.2580000E+001 +1.3614000E+005 /
PLOG / +4.0000000E-002 +2.2500000E+029 -5.8400000E+000 +4.2419000E+003 /
PLOG / +1.0000000E+000 +1.0600000E+030 -5.6300000E+000 +5.6134000E+003 /
PLOG / +1.0000000E+001 +6.1100000E+026 -4.4400000E+000 +5.1823000E+003 /
PLOG / +1.0000000E+002 +2.7300000E+023 -3.2600000E+000 +4.5970000E+003 /
DUP
!DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR
IC4H8+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
PLOG / +1.3000000E-003 +5.1300000E+008 +1.3500000E+000 +2.5420000E+003 /
PLOG / +4.0000000E-002 +2.6300000E+010 +8.7000000E-001 +3.5996000E+003 /
PLOG / +1.0000000E+000 +8.9000000E+011 +4.7000000E-001 +5.4311000E+003 /
PLOG / +1.0000000E+001 +3.0800000E+022 -2.6000000E+000 +1.2898000E+004 /
PLOG / +1.0000000E+002 +4.4000000E+022 -2.4200000E+000 +1.6500000E+004 /
DUP
IC4H8+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727
PLOG / +1.3000000E-003 +7.7000000E+002 +1.3500000E+000 +2.5420000E+003 /
PLOG / +4.0000000E-002 +3.9400000E+004 +8.7000000E-001 +3.5996000E+003 /
PLOG / +1.0000000E+000 +1.3400000E+006 +4.7000000E-001 +5.4311000E+003 /
PLOG / +1.0000000E+001 +4.1300000E+004 +2.5200000E+000 +3.6791000E+003 /
PLOG / +1.0000000E+002 +8.3700000E+002 +2.9100000E+000 +3.9809000E+003 /
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H8+HO2<=>TC4H9O2 +1.0400000E-001 +3.4500000E+000 +4.3380000E+003 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT:
IC4H8+HO2<=>IC4H8O2H-T +1.6400000E+004 +2.4300000E+000 +8.3000000E+003 !\AUTHOR: !\ REF: VILLANO, S, M.; CARSTENSEN, H-H.; DEAN, A. M. J. PHYS. CHEM. A., 2013, 117, 6458. !\COMMENT:
IC4H8+HO2<=>TC4H8O2H-I +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT:
PLOG / +1.3000000E-002 +6.6700000E+014 -2.1400000E+000 +1.4188000E+004 /
PLOG / +9.8690000E-001 +6.2500000E+006 +6.4000000E-001 +9.0730000E+003 /
PLOG / +9.8690000E+000 +7.9600000E+006 +8.2000000E-001 +8.7710000E+003 /
PLOG / +9.8690000E+001 +2.0500000E+013 -8.2000000E-001 +1.2919000E+004 /
IC4H8+HO2<=>IC4H8O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT:
PLOG / +1.3000000E-002 +1.1800000E+004 +2.2900000E+000 +1.1321000E+004 /
PLOG / +9.8690000E-001 +5.3000000E+004 +2.1000000E+000 +1.1797000E+004 /
PLOG / +9.8690000E+000 +1.4700000E+009 +8.3000000E-001 +1.4808000E+004 /
PLOG / +9.8690000E+001 +1.9600000E+017 -1.4500000E+000 +2.1195000E+004 /
TC4H8O2H-I<=>IC4H8O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT:
PLOG / +1.3000000E-002 +5.2300000E+017 -2.9700000E+000 +8.2150000E+003 /
PLOG / +9.8690000E-001 +4.3900000E+022 -3.9000000E+000 +1.1424000E+004 /
PLOG / +9.8690000E+000 +4.0000000E+025 -4.5000000E+000 +1.3952000E+004 /
PLOG / +9.8690000E+001 +1.2100000E+027 -4.6600000E+000 +1.6324000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
IC4H8+O<=>IC3H7+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT:
IC4H8+O=>CH2CO+CH3+CH3 +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT:
IC4H8+O=>IC3H6CO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
IC4H8+OH<=>IC4H7OH+H +2.2900000E+013 +7.0000000E-002 +1.0580000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +2.6700000E+013 +5.0000000E-002 +1.0611000E+004 /
PLOG / +1.0000000E-002 +2.7500000E+013 +5.0000000E-002 +1.0623000E+004 /
PLOG / +1.3000000E-002 +2.8700000E+013 +4.0000000E-002 +1.0634000E+004 /
PLOG / +2.5000000E-002 +1.5900000E+014 -1.6000000E-001 +1.1125000E+004 /
PLOG / +1.0000000E-001 +3.1000000E+014 -2.2000000E-001 +1.1407000E+004 /
PLOG / +1.3150000E-001 +3.7800000E+014 -2.4000000E-001 +1.1458000E+004 /
PLOG / +1.0000000E+000 +9.1500000E+007 +1.4200000E+000 +1.0087000E+004 /
PLOG / +1.0000000E+001 +3.6600000E+005 +2.1400000E+000 +1.0410000E+004 /
PLOG / +1.0000000E+002 +8.1900000E+002 +2.8400000E+000 +1.0481000E+004 /
IC4H8+OH<=>SC3H5OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +5.1600000E+005 +1.6500000E+000 +1.2330000E+003 /
PLOG / +1.0000000E-002 +7.2800000E+003 +2.1000000E+000 +1.1620000E+003 /
PLOG / +1.3000000E-002 +8.1600000E+002 +2.4800000E+000 +1.1280000E+003 /
PLOG / +2.5000000E-002 +1.1500000E+002 +2.8000000E+000 +1.1520000E+003 /
PLOG / +1.0000000E-001 +5.6000000E+000 +3.2100000E+000 +1.2080000E+003 /
PLOG / +1.3150000E-001 +3.0800000E+000 +3.2900000E+000 +1.2160000E+003 /
PLOG / +1.0000000E+000 +4.5200000E+003 +2.5000000E+000 +3.2380000E+003 /
PLOG / +1.0000000E+001 +9.6400000E+018 -1.7400000E+000 +1.3107000E+004 /
PLOG / +1.0000000E+002 +1.3200000E-001 +3.7000000E+000 +3.6650000E+003 /
IC4H8+OH<=>IC3H5OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +2.0600000E+006 +1.6500000E+000 +1.2330000E+003 /
PLOG / +1.0000000E-002 +2.9100000E+004 +2.1000000E+000 +1.1620000E+003 /
PLOG / +1.3000000E-002 +3.2600000E+003 +2.4800000E+000 +1.1280000E+003 /
PLOG / +2.5000000E-002 +4.6100000E+002 +2.8000000E+000 +1.1520000E+003 /
PLOG / +1.0000000E-001 +2.2400000E+001 +3.2100000E+000 +1.2080000E+003 /
PLOG / +1.3150000E-001 +1.2300000E+001 +3.2900000E+000 +1.2160000E+003 /
PLOG / +1.0000000E+000 +1.8100000E+004 +2.5000000E+000 +3.2380000E+003 /
PLOG / +1.0000000E+001 +3.8600000E+019 -1.7400000E+000 +1.3107000E+004 /
PLOG / +1.0000000E+002 +5.2800000E-001 +3.7000000E+000 +3.6650000E+003 /
IC4H8+OH<=>SC4H7OH-I+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 /
PLOG / +1.0000000E-002 +4.8400000E-001 +2.9800000E+000 +7.0400000E+002 /
PLOG / +1.3000000E-002 +3.1300000E-001 +3.0400000E+000 +7.2100000E+002 /
PLOG / +2.5000000E-002 +9.3300000E-003 +3.6200000E+000 +6.7700000E+002 /
PLOG / +1.0000000E-001 +4.6400000E-005 +4.4800000E+000 +6.8700000E+002 /
PLOG / +1.3150000E-001 +2.7100000E-005 +4.5600000E+000 +7.0700000E+002 /
PLOG / +1.0000000E+000 +7.6500000E-007 +5.0500000E+000 +8.7400000E+002 /
PLOG / +1.0000000E+001 +2.6400000E+015 -8.0000000E-001 +1.2728000E+004 /
PLOG / +1.0000000E+002 +4.8700000E-004 +4.3200000E+000 +4.0200000E+003 /
IC4H8+OH<=>CH3COCH3+CH3 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 /
PLOG / +1.0000000E-002 +5.9400000E+003 +2.0100000E+000 -5.6000000E+002 /
PLOG / +1.3000000E-002 +1.1000000E+003 +2.2200000E+000 -6.8000000E+002 /
PLOG / +2.5000000E-002 +1.0700000E+002 +2.5000000E+000 -7.5900000E+002 /
PLOG / +1.0000000E-001 +7.8300000E-001 +3.1000000E+000 -9.1900000E+002 /
PLOG / +1.3150000E-001 +3.0700000E-001 +3.2200000E+000 -9.4600000E+002 /
PLOG / +1.0000000E+000 +3.1600000E-004 +4.0500000E+000 -1.1440000E+003 /
PLOG / +1.0000000E+001 +7.5900000E-006 +4.4900000E+000 -6.8000000E+002 /
PLOG / +1.0000000E+002 +5.4500000E-005 +4.2200000E+000 +1.1410000E+003 /
IC4H8+OH<=>IC4H8OH-IT +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +2.3000000E+078 -2.0700000E+001 +3.2402000E+004 /
PLOG / +1.0000000E-002 +2.7400000E+077 -2.0000000E+001 +3.3874000E+004 /
PLOG / +1.3000000E-002 +1.0700000E+076 -1.9580000E+001 +3.2874000E+004 /
PLOG / +2.5000000E-002 +3.6800000E+073 -1.8790000E+001 +3.1361000E+004 /
PLOG / +1.0000000E-001 +1.0400000E+068 -1.7010000E+001 +2.7909000E+004 /
PLOG / +1.3150000E-001 +7.2300000E+066 -1.6640000E+001 +2.7162000E+004 /
PLOG / +1.0000000E+000 +1.9500000E+059 -1.4170000E+001 +2.3079000E+004 /
PLOG / +1.0000000E+001 +7.5800000E+053 -1.2230000E+001 +2.2976000E+004 /
PLOG / +1.0000000E+002 +1.4300000E+048 -1.0230000E+001 +2.3772000E+004 /
DUP
IC4H8+OH<=>IC4H8OH-IT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +6.4100000E+059 -1.5840000E+001 +1.1594000E+004 /
PLOG / +1.0000000E-002 +7.2800000E+059 -1.5510000E+001 +1.2898000E+004 /
PLOG / +1.3000000E-002 +2.7900000E+059 -1.5340000E+001 +1.2913000E+004 /
PLOG / +2.5000000E-002 +2.6500000E+058 -1.4930000E+001 +1.2936000E+004 /
PLOG / +1.0000000E-001 +1.3500000E+056 -1.4040000E+001 +1.2945000E+004 /
PLOG / +1.3150000E-001 +3.9800000E+055 -1.3850000E+001 +1.2887000E+004 /
PLOG / +1.0000000E+000 +1.5500000E+050 -1.2040000E+001 +1.1493000E+004 /
PLOG / +1.0000000E+001 +6.4100000E+041 -9.3500000E+000 +8.9210000E+003 /
PLOG / +1.0000000E+002 +2.3000000E+032 -6.3100000E+000 +6.0880000E+003 /
DUP
IC4H8+OH<=>IC4H8OH-TI +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +2.1400000E+059 -1.5840000E+001 +1.1594000E+004 /
PLOG / +1.0000000E-002 +2.4300000E+059 -1.5510000E+001 +1.2898000E+004 /
PLOG / +1.3000000E-002 +9.3000000E+058 -1.5340000E+001 +1.2913000E+004 /
PLOG / +2.5000000E-002 +8.8300000E+057 -1.4930000E+001 +1.2936000E+004 /
PLOG / +1.0000000E-001 +4.5000000E+055 -1.4040000E+001 +1.2945000E+004 /
PLOG / +1.3150000E-001 +1.3300000E+055 -1.3850000E+001 +1.2887000E+004 /
PLOG / +1.0000000E+000 +5.1800000E+049 -1.2040000E+001 +1.1493000E+004 /
PLOG / +1.0000000E+001 +2.1400000E+041 -9.3500000E+000 +8.9210000E+003 /
PLOG / +1.0000000E+002 +7.6500000E+031 -6.3100000E+000 +6.0880000E+003 /
DUP
IC4H8+OH<=>IC4H8OH-TI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25
PLOG / +1.3000000E-003 +7.6800000E+077 -2.0700000E+001 +3.2402000E+004 /
PLOG / +1.0000000E-002 +9.1300000E+076 -2.0000000E+001 +3.3874000E+004 /
PLOG / +1.3000000E-002 +3.5500000E+075 -1.9580000E+001 +3.2874000E+004 /
PLOG / +2.5000000E-002 +1.2300000E+073 -1.8790000E+001 +3.1361000E+004 /
PLOG / +1.0000000E-001 +3.4500000E+067 -1.7010000E+001 +2.7909000E+004 /
PLOG / +1.3150000E-001 +2.4100000E+066 -1.6640000E+001 +2.7162000E+004 /
PLOG / +1.0000000E+000 +6.5000000E+058 -1.4170000E+001 +2.3079000E+004 /
PLOG / +1.0000000E+001 +2.5300000E+053 -1.2230000E+001 +2.2976000E+004 /
PLOG / +1.0000000E+002 +4.7800000E+047 -1.0230000E+001 +2.3772000E+004 /
DUP
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \ROH_O2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H8OH-IT+O2<=>TQJC4H8OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.0500000E+114 -3.3810000E+001 +2.4741000E+004 /
PLOG / +1.0000000E-002 +2.1300000E+114 -3.3440000E+001 +2.6448000E+004 /
PLOG / +1.0000000E-001 +1.6200000E+110 -3.1750000E+001 +2.6612000E+004 /
PLOG / +1.0000000E+000 +6.0000000E+101 -2.8790000E+001 +2.5197000E+004 /
PLOG / +1.0000000E+001 +5.3600000E+089 -2.4760000E+001 +2.2402000E+004 /
PLOG / +4.0000000E+001 +1.5500000E+081 -2.1950000E+001 +2.0197000E+004 /
PLOG / +1.0000000E+002 +1.5100000E+075 -2.0000000E+001 +1.8578000E+004 /
PLOG / +2.0000000E+002 +3.1600000E+070 -1.8480000E+001 +1.7287000E+004 /
IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.2100000E+026 -5.0900000E+000 +5.7550000E+003 /
PLOG / +1.0000000E-002 +1.4100000E+031 -6.5500000E+000 +8.7810000E+003 /
PLOG / +1.0000000E-001 +5.0800000E+034 -7.5300000E+000 +1.1702000E+004 /
PLOG / +1.0000000E+000 +1.6700000E+034 -7.2700000E+000 +1.3418000E+004 /
PLOG / +1.0000000E+001 +2.8200000E+028 -5.4100000E+000 +1.3318000E+004 /
PLOG / +4.0000000E+001 +2.5000000E+022 -3.5200000E+000 +1.2314000E+004 /
PLOG / +1.0000000E+002 +2.8200000E+017 -1.9900000E+000 +1.1286000E+004 /
PLOG / +2.0000000E+002 +1.9300000E+013 -7.1000000E-001 +1.0340000E+004 /
DUP
IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +2.4500000E+021 -4.1900000E+000 +6.8370000E+003 /
PLOG / +1.0000000E-002 +1.4000000E+030 -6.7500000E+000 +1.1554000E+004 /
PLOG / +1.0000000E-001 +9.1100000E+039 -9.5600000E+000 +1.7834000E+004 /
PLOG / +1.0000000E+000 +5.1600000E+042 -1.0170000E+001 +2.2412000E+004 /
PLOG / +1.0000000E+001 +6.0700000E+032 -6.9400000E+000 +2.2738000E+004 /
PLOG / +4.0000000E+001 +3.8800000E+020 -3.1400000E+000 +2.0677000E+004 /
PLOG / +1.0000000E+002 +3.3200000E+010 -3.0000000E-002 +1.8552000E+004 /
PLOG / +2.0000000E+002 +1.2200000E+002 +2.5700000E+000 +1.6623000E+004 /
DUP
IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.2600000E+025 -4.6900000E+000 +5.7550000E+003 /
PLOG / +1.0000000E-002 +1.4400000E+030 -6.1500000E+000 +8.7850000E+003 /
PLOG / +1.0000000E-001 +4.7800000E+033 -7.1100000E+000 +1.1695000E+004 /
PLOG / +1.0000000E+000 +1.4000000E+033 -6.8400000E+000 +1.3395000E+004 /
PLOG / +1.0000000E+001 +2.1200000E+027 -4.9600000E+000 +1.3277000E+004 /
PLOG / +4.0000000E+001 +1.7800000E+021 -3.0700000E+000 +1.2265000E+004 /
PLOG / +1.0000000E+002 +1.9700000E+016 -1.5300000E+000 +1.1234000E+004 /
PLOG / +2.0000000E+002 +1.3200000E+012 -2.5000000E-001 +1.0285000E+004 /
DUP
IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +3.2200000E+023 -4.6900000E+000 +5.3410000E+003 /
PLOG / +1.0000000E-002 +4.8000000E+028 -6.1800000E+000 +8.4610000E+003 /
PLOG / +1.0000000E-001 +1.7100000E+032 -7.1600000E+000 +1.1410000E+004 /
PLOG / +1.0000000E+000 +1.5300000E+032 -7.0200000E+000 +1.3378000E+004 /
PLOG / +1.0000000E+001 +5.5500000E+029 -6.1400000E+000 +1.5100000E+004 /
PLOG / +4.0000000E+001 +1.7200000E+026 -4.9700000E+000 +1.5849000E+004 /
PLOG / +1.0000000E+002 +4.4600000E+021 -3.5100000E+000 +1.5644000E+004 /
PLOG / +2.0000000E+002 +5.0600000E+016 -1.9600000E+000 +1.4979000E+004 /
DUP
IC4H8OH-IT+O2<=>TQC4H8OI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +6.3600000E+104 -3.3740000E+001 +2.2390000E+004 /
PLOG / +1.0000000E-002 +7.9600000E+103 -3.3010000E+001 +2.2966000E+004 /
PLOG / +1.0000000E-001 +6.9900000E+096 -3.0480000E+001 +2.0584000E+004 /
PLOG / +1.0000000E+000 +1.0400000E+088 -2.7470000E+001 +1.6629000E+004 /
PLOG / +1.0000000E+001 +3.1300000E+096 -2.9620000E+001 +2.0346000E+004 /
PLOG / +4.0000000E+001 +2.7900000E+105 -3.2040000E+001 +2.4971000E+004 /
PLOG / +1.0000000E+002 +4.6400000E+109 -3.3120000E+001 +2.7657000E+004 /
PLOG / +2.0000000E+002 +2.0600000E+111 -3.3480000E+001 +2.9197000E+004 /
IC4H8OH-IT+O2=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +3.0300000E+037 -8.3500000E+000 +6.9400000E+003 /
PLOG / +1.0000000E-002 +1.0700000E+042 -9.6400000E+000 +9.9650000E+003 /
PLOG / +1.0000000E-001 +9.2200000E+043 -1.0120000E+001 +1.2427000E+004 /
PLOG / +1.0000000E+000 +1.1400000E+042 -9.4200000E+000 +1.3806000E+004 /
PLOG / +1.0000000E+001 +1.8000000E+038 -8.1300000E+000 +1.5131000E+004 /
PLOG / +4.0000000E+001 +1.6100000E+034 -6.8000000E+000 +1.5691000E+004 /
PLOG / +1.0000000E+002 +7.0000000E+029 -5.4100000E+000 +1.5552000E+004 /
PLOG / +2.0000000E+002 +3.7400000E+025 -4.0600000E+000 +1.5118000E+004 /
IC4H8OH-IT+O2<=>QC4H7OHP +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.1800000E+118 -3.7600000E+001 +2.6229000E+004 /
PLOG / +1.0000000E-002 +1.9100000E+131 -4.0730000E+001 +3.4079000E+004 /
PLOG / +1.0000000E-001 +5.8100000E+138 -4.2170000E+001 +4.0750000E+004 /
PLOG / +1.0000000E+000 +5.0500000E+134 -4.0190000E+001 +4.3580000E+004 /
PLOG / +1.0000000E+001 +2.0700000E+117 -3.4260000E+001 +4.1516000E+004 /
PLOG / +4.0000000E+001 +1.7100000E+101 -2.9040000E+001 +3.8094000E+004 /
PLOG / +1.0000000E+002 +1.2500000E+089 -2.5150000E+001 +3.5203000E+004 /
PLOG / +2.0000000E+002 +2.9800000E+079 -2.2090000E+001 +3.2802000E+004 /
IC4H8OH-IT+O2<=>CCY(CCO)COH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +2.1100000E+018 -2.8700000E+000 +6.8700000E+003 /
PLOG / +1.0000000E-002 +3.0200000E+027 -5.5400000E+000 +1.1842000E+004 /
PLOG / +1.0000000E-001 +1.3600000E+037 -8.2900000E+000 +1.8165000E+004 /
PLOG / +1.0000000E+000 +1.2100000E+039 -8.6600000E+000 +2.2517000E+004 /
PLOG / +1.0000000E+001 +1.5300000E+028 -5.1300000E+000 +2.2530000E+004 /
PLOG / +4.0000000E+001 +2.7200000E+015 -1.1600000E+000 +2.0283000E+004 /
PLOG / +1.0000000E+002 +1.0600000E+005 +2.0600000E+000 +1.8044000E+004 /
PLOG / +2.0000000E+002 +2.3000000E-004 +4.7300000E+000 +1.6037000E+004 /
IC4H8OH-IT+O2<=>TQC4H7OHI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.7600000E+053 -1.9870000E+001 +9.0190000E+003 /
PLOG / +1.0000000E-002 +4.6800000E+067 -2.3920000E+001 +1.1892000E+004 /
PLOG / +1.0000000E-001 +2.0700000E+091 -3.0580000E+001 +1.7347000E+004 /
PLOG / +1.0000000E+000 +2.8400000E+100 -3.2400000E+001 +2.0041000E+004 /
PLOG / +1.0000000E+001 +1.1600000E+115 -3.5810000E+001 +2.7656000E+004 /
PLOG / +4.0000000E+001 +4.8700000E+123 -3.7830000E+001 +3.3314000E+004 /
PLOG / +1.0000000E+002 +7.9500000E+124 -3.7820000E+001 +3.5683000E+004 /
PLOG / +2.0000000E+002 +4.5800000E+122 -3.6860000E+001 +3.6374000E+004 /
IC4H8OH-IT+O2<=>C2CY(COC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.4200000E+032 -6.9500000E+000 +6.2100000E+003 /
PLOG / +1.0000000E-002 +5.1900000E+036 -8.2400000E+000 +9.2330000E+003 /
PLOG / +1.0000000E-001 +5.7700000E+038 -8.7600000E+000 +1.1715000E+004 /
PLOG / +1.0000000E+000 +2.8600000E+036 -7.9500000E+000 +1.2823000E+004 /
PLOG / +1.0000000E+001 +1.3700000E+032 -6.5100000E+000 +1.3646000E+004 /
PLOG / +4.0000000E+001 +2.1500000E+029 -5.5600000E+000 +1.4541000E+004 /
PLOG / +1.0000000E+002 +1.2000000E+026 -4.5100000E+000 +1.4778000E+004 /
PLOG / +2.0000000E+002 +3.3100000E+022 -3.3700000E+000 +1.4606000E+004 /
TQJC4H8OH<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +9.7300000E+065 -1.8500000E+001 +4.2975000E+004 /
PLOG / +1.0000000E-002 +1.0400000E+064 -1.7250000E+001 +4.4419000E+004 /
PLOG / +1.0000000E-001 +7.9000000E+059 -1.5590000E+001 +4.4504000E+004 /
PLOG / +1.0000000E+000 +9.3500000E+053 -1.3490000E+001 +4.3566000E+004 /
PLOG / +1.0000000E+001 +4.1300000E+044 -1.0390000E+001 +4.1279000E+004 /
PLOG / +4.0000000E+001 +6.5700000E+038 -8.4900000E+000 +3.9745000E+004 /
PLOG / +1.0000000E+002 +8.3200000E+034 -7.2300000E+000 +3.8675000E+004 /
PLOG / +2.0000000E+002 +9.4600000E+031 -6.2800000E+000 +3.7849000E+004 /
DUP
TQJC4H8OH<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +5.2700000E+064 -1.8000000E+001 +4.2872000E+004 /
PLOG / +1.0000000E-002 +4.8200000E+062 -1.6740000E+001 +4.4284000E+004 /
PLOG / +1.0000000E-001 +3.4200000E+058 -1.5070000E+001 +4.4348000E+004 /
PLOG / +1.0000000E+000 +4.0500000E+052 -1.2970000E+001 +4.3402000E+004 /
PLOG / +1.0000000E+001 +1.9300000E+043 -9.8800000E+000 +4.1120000E+004 /
PLOG / +4.0000000E+001 +3.2800000E+037 -7.9900000E+000 +3.9593000E+004 /
PLOG / +1.0000000E+002 +4.3500000E+033 -6.7400000E+000 +3.8527000E+004 /
PLOG / +2.0000000E+002 +5.1300000E+030 -5.7900000E+000 +3.7706000E+004 /
DUP
TQJC4H8OH<=>TQC4H8OI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +3.7800000E+050 -1.2910000E+001 +3.1539000E+004 /
PLOG / +1.0000000E-002 +1.4200000E+045 -1.0940000E+001 +3.0864000E+004 /
PLOG / +1.0000000E-001 +1.5000000E+040 -9.2100000E+000 +2.9932000E+004 /
PLOG / +1.0000000E+000 +3.1200000E+035 -7.6400000E+000 +2.8864000E+004 /
PLOG / +1.0000000E+001 +2.7300000E+029 -5.6700000E+000 +2.7243000E+004 /
PLOG / +4.0000000E+001 +8.8800000E+025 -4.5400000E+000 +2.6272000E+004 /
PLOG / +1.0000000E+002 +4.6000000E+023 -3.8000000E+000 +2.5622000E+004 /
PLOG / +2.0000000E+002 +9.0800000E+021 -3.2500000E+000 +2.5131000E+004 /
TQJC4H8OH<=>QC4H7OHP +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +9.1600000E+062 -1.8020000E+001 +4.5297000E+004 /
PLOG / +1.0000000E-002 +2.5600000E+062 -1.7100000E+001 +4.7393000E+004 /
PLOG / +1.0000000E-001 +1.2500000E+059 -1.5610000E+001 +4.7984000E+004 /
PLOG / +1.0000000E+000 +1.9700000E+053 -1.3490000E+001 +4.7281000E+004 /
PLOG / +1.0000000E+001 +1.9100000E+043 -1.0150000E+001 +4.4926000E+004 /
PLOG / +4.0000000E+001 +7.6800000E+036 -8.0500000E+000 +4.3267000E+004 /
PLOG / +1.0000000E+002 +3.4900000E+032 -6.6400000E+000 +4.2089000E+004 /
PLOG / +2.0000000E+002 +1.7700000E+029 -5.5700000E+000 +4.1173000E+004 /
TQJC4H8OH<=>TQC4H7OHI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +9.5700000E+058 -1.5990000E+001 +3.8293000E+004 /
PLOG / +1.0000000E-002 +7.2700000E+054 -1.4250000E+001 +3.8593000E+004 /
PLOG / +1.0000000E-001 +8.3000000E+049 -1.2440000E+001 +3.8031000E+004 /
PLOG / +1.0000000E+000 +1.9000000E+044 -1.0510000E+001 +3.6905000E+004 /
PLOG / +1.0000000E+001 +2.1800000E+036 -7.9000000E+000 +3.4865000E+004 /
PLOG / +4.0000000E+001 +4.1000000E+031 -6.3600000E+000 +3.3581000E+004 /
PLOG / +1.0000000E+002 +3.0000000E+028 -5.3500000E+000 +3.2704000E+004 /
PLOG / +2.0000000E+002 +1.3400000E+026 -4.5900000E+000 +3.2035000E+004 /
TQC4H8OI=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +8.0900000E+038 -9.9100000E+000 +1.9096000E+004 /
PLOG / +1.0000000E-002 +9.0900000E+039 -9.9300000E+000 +1.9135000E+004 /
PLOG / +1.0000000E-001 +1.8900000E+041 -1.0020000E+001 +1.9407000E+004 /
PLOG / +1.0000000E+000 +7.4700000E+023 -4.1000000E+000 +1.4658000E+004 /
PLOG / +1.0000000E+001 +2.9500000E+033 -6.7500000E+000 +1.8685000E+004 /
PLOG / +4.0000000E+001 +4.2400000E+036 -7.5600000E+000 +2.0307000E+004 /
PLOG / +1.0000000E+002 +7.8300000E+036 -7.5400000E+000 +2.0747000E+004 /
PLOG / +2.0000000E+002 +7.6300000E+035 -7.1700000E+000 +2.0641000E+004 /
QC4H7OHP<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +3.2900000E+057 -1.5640000E+001 +2.8576000E+004 /
PLOG / +1.0000000E-002 +9.6500000E+058 -1.5750000E+001 +2.9927000E+004 /
PLOG / +1.0000000E-001 +2.1900000E+050 -1.2660000E+001 +2.8547000E+004 /
PLOG / +1.0000000E+000 +1.6700000E+049 -1.2050000E+001 +2.9204000E+004 /
PLOG / +1.0000000E+001 +7.0800000E+040 -9.2600000E+000 +2.7188000E+004 /
PLOG / +4.0000000E+001 +1.3200000E+030 -5.8200000E+000 +2.4071000E+004 /
PLOG / +1.0000000E+002 +1.1500000E+030 -5.8000000E+000 +2.4053000E+004 /
PLOG / +2.0000000E+002 +1.1200000E+030 -5.8000000E+000 +2.4050000E+004 /
QC4H7OHP<=>CCY(CCO)COH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.1100000E+051 -1.2970000E+001 +2.8497000E+004 /
PLOG / +1.0000000E-002 +5.5800000E+051 -1.2870000E+001 +2.9529000E+004 /
PLOG / +1.0000000E-001 +3.0300000E+044 -1.0280000E+001 +2.8326000E+004 /
PLOG / +1.0000000E+000 +1.4200000E+044 -9.9800000E+000 +2.8986000E+004 /
PLOG / +1.0000000E+001 +9.6900000E+037 -7.9300000E+000 +2.7491000E+004 /
PLOG / +4.0000000E+001 +5.9000000E+029 -5.3000000E+000 +2.5095000E+004 /
PLOG / +1.0000000E+002 +5.2700000E+029 -5.2900000E+000 +2.5081000E+004 /
PLOG / +2.0000000E+002 +5.1500000E+029 -5.2800000E+000 +2.5078000E+004 /
TQC4H7OHI<=>C2CY(COC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.1000000E+031 -7.2100000E+000 +1.4640000E+004 /
PLOG / +1.0000000E-002 +1.3700000E+032 -7.2400000E+000 +1.4716000E+004 /
PLOG / +1.0000000E-001 +3.3400000E+033 -7.3500000E+000 +1.5127000E+004 /
PLOG / +1.0000000E+000 +1.8600000E+023 -3.6800000E+000 +1.2864000E+004 /
PLOG / +1.0000000E+001 +9.8800000E+031 -6.2300000E+000 +1.6040000E+004 /
PLOG / +4.0000000E+001 +1.2500000E+034 -6.7800000E+000 +1.7056000E+004 /
PLOG / +1.0000000E+002 +7.7300000E+033 -6.6700000E+000 +1.7176000E+004 /
PLOG / +2.0000000E+002 +2.1300000E+033 -6.4500000E+000 +1.7170000E+004 /
TQC4H7OHI<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +6.0100000E+027 -7.2700000E+000 +1.4658000E+004 /
PLOG / +1.0000000E-002 +7.7800000E+028 -7.3000000E+000 +1.4733000E+004 /
PLOG / +1.0000000E-001 +3.2700000E+030 -7.4800000E+000 +1.5191000E+004 /
PLOG / +1.0000000E+000 +2.8100000E+017 -2.8200000E+000 +1.2336000E+004 /
PLOG / +1.0000000E+001 +1.9200000E+026 -5.2200000E+000 +1.6146000E+004 /
PLOG / +4.0000000E+001 +7.6100000E+027 -5.4900000E+000 +1.7483000E+004 /
PLOG / +1.0000000E+002 +1.9100000E+026 -4.8600000E+000 +1.7429000E+004 /
PLOG / +2.0000000E+002 +2.9400000E+024 -4.1800000E+000 +1.7285000E+004 /
IC4H8OH-TI+O2<=>IQJC4H8OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +3.3400000E+111 -3.2670000E+001 +2.5143000E+004 /
PLOG / +1.0000000E-002 +4.8400000E+107 -3.1050000E+001 +2.5460000E+004 /
PLOG / +1.0000000E-001 +2.4100000E+100 -2.8420000E+001 +2.4474000E+004 /
PLOG / +1.0000000E+000 +4.5500000E+089 -2.4780000E+001 +2.2176000E+004 /
PLOG / +1.0000000E+001 +1.1400000E+076 -2.0310000E+001 +1.8721000E+004 /
PLOG / +4.0000000E+001 +9.2500000E+066 -1.7350000E+001 +1.6238000E+004 /
PLOG / +1.0000000E+002 +6.2000000E+060 -1.5360000E+001 +1.4499000E+004 /
PLOG / +2.0000000E+002 +1.3000000E+056 -1.3860000E+001 +1.3159000E+004 /
IC4H8OH-TI+O2<=>IC3H6OHCHO+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.5900000E+015 -1.6300000E+000 +8.9470000E+003 /
PLOG / +1.0000000E-002 +5.0700000E+020 -3.2400000E+000 +1.1938000E+004 /
PLOG / +1.0000000E-001 +5.0000000E+025 -4.6600000E+000 +1.5251000E+004 /
PLOG / +1.0000000E+000 +3.1800000E+026 -4.7900000E+000 +1.7388000E+004 /
PLOG / +1.0000000E+001 +6.0000000E+020 -2.9500000E+000 +1.7297000E+004 /
PLOG / +4.0000000E+001 +1.7000000E+014 -9.1000000E-001 +1.6099000E+004 /
PLOG / +1.0000000E+002 +7.9100000E+008 +7.3000000E-001 +1.4913000E+004 /
PLOG / +2.0000000E+002 +3.0300000E+004 +2.0800000E+000 +1.3854000E+004 /
IC4H8OH-TI+O2<=>IQC4H8OT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.1200000E+102 -3.2400000E+001 +2.3496000E+004 /
PLOG / +1.0000000E-002 +4.2300000E+095 -3.0040000E+001 +2.2067000E+004 /
PLOG / +1.0000000E-001 +3.4500000E+083 -2.6080000E+001 +1.7114000E+004 /
PLOG / +1.0000000E+000 +8.1600000E+082 -2.5610000E+001 +1.6198000E+004 /
PLOG / +1.0000000E+001 +1.0400000E+097 -2.9540000E+001 +2.2648000E+004 /
PLOG / +4.0000000E+001 +7.2500000E+103 -3.1420000E+001 +2.6487000E+004 /
PLOG / +1.0000000E+002 +2.4800000E+106 -3.2060000E+001 +2.8397000E+004 /
PLOG / +2.0000000E+002 +1.3900000E+107 -3.2200000E+001 +2.9446000E+004 /
IC4H8OH-TI+O2=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +4.3900000E+048 -1.1880000E+001 +1.1603000E+004 /
PLOG / +1.0000000E-002 +9.8200000E+050 -1.2490000E+001 +1.4143000E+004 /
PLOG / +1.0000000E-001 +3.4300000E+049 -1.1940000E+001 +1.5561000E+004 /
PLOG / +1.0000000E+000 +2.4300000E+045 -1.0560000E+001 +1.6415000E+004 /
PLOG / +1.0000000E+001 +4.9800000E+039 -8.6800000E+000 +1.7473000E+004 /
PLOG / +4.0000000E+001 +7.9900000E+033 -6.8300000E+000 +1.7502000E+004 /
PLOG / +1.0000000E+002 +1.0200000E+029 -5.2800000E+000 +1.7165000E+004 /
PLOG / +2.0000000E+002 +7.1800000E+024 -3.9900000E+000 +1.6747000E+004 /
IC4H8OH-TI+O2<=>CH3+C3KET21 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +2.9100000E+040 -9.2300000E+000 +1.0830000E+004 /
PLOG / +1.0000000E-002 +9.6600000E+043 -1.0200000E+001 +1.3698000E+004 /
PLOG / +1.0000000E-001 +1.3400000E+044 -1.0130000E+001 +1.5661000E+004 /
PLOG / +1.0000000E+000 +2.5700000E+041 -9.1800000E+000 +1.7047000E+004 /
PLOG / +1.0000000E+001 +1.8200000E+036 -7.4600000E+000 +1.8330000E+004 /
PLOG / +4.0000000E+001 +8.8200000E+029 -5.4400000E+000 +1.8205000E+004 /
PLOG / +1.0000000E+002 +1.7400000E+024 -3.6500000E+000 +1.7600000E+004 /
PLOG / +2.0000000E+002 +2.1600000E+019 -2.1200000E+000 +1.6925000E+004 /
IC4H8OH-TI+O2<=>IQC4H7OHT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.0300000E+115 -3.5130000E+001 +2.5407000E+004 /
PLOG / +1.0000000E-002 +1.1000000E+129 -3.8890000E+001 +3.2891000E+004 /
PLOG / +1.0000000E-001 +5.1500000E+135 -4.0380000E+001 +3.8573000E+004 /
PLOG / +1.0000000E+000 +7.2700000E+129 -3.8130000E+001 +3.9933000E+004 /
PLOG / +1.0000000E+001 +4.5000000E+112 -3.2490000E+001 +3.7045000E+004 /
PLOG / +4.0000000E+001 +7.7200000E+097 -2.7790000E+001 +3.3612000E+004 /
PLOG / +1.0000000E+002 +5.1700000E+086 -2.4260000E+001 +3.0799000E+004 /
PLOG / +2.0000000E+002 +4.7000000E+077 -2.1410000E+001 +2.8440000E+004 /
IC4H8OH-TI+O2=>IC3H5OH+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +5.1000000E+024 -4.3100000E+000 +1.3009000E+004 /
PLOG / +1.0000000E-002 +6.9100000E+033 -6.9700000E+000 +1.7935000E+004 /
PLOG / +1.0000000E-001 +1.7400000E+041 -9.0300000E+000 +2.3613000E+004 /
PLOG / +1.0000000E+000 +2.2600000E+036 -7.3200000E+000 +2.5633000E+004 /
PLOG / +1.0000000E+001 +3.1500000E+017 -1.4000000E+000 +2.2782000E+004 /
PLOG / +4.0000000E+001 +9.3500000E+000 +3.7100000E+000 +1.9114000E+004 /
PLOG / +1.0000000E+002 +5.5900000E-012 +7.4600000E+000 +1.6156000E+004 /
PLOG / +2.0000000E+002 +1.2700000E-021 +1.0410000E+001 +1.3733000E+004 /
IC4H8OH-TI+O2<=>CCY(CCOC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +3.0600000E+033 -7.2400000E+000 +1.1476000E+004 /
PLOG / +1.0000000E-002 +6.5600000E+042 -9.9200000E+000 +1.7197000E+004 /
PLOG / +1.0000000E-001 +8.2400000E+046 -1.0950000E+001 +2.2090000E+004 /
PLOG / +1.0000000E+000 +4.4800000E+038 -8.2200000E+000 +2.3019000E+004 /
PLOG / +1.0000000E+001 +1.0100000E+018 -1.7700000E+000 +1.9496000E+004 /
PLOG / +4.0000000E+001 +1.1600000E+001 +3.4400000E+000 +1.5637000E+004 /
PLOG / +1.0000000E+002 +4.8500000E-012 +7.2300000E+000 +1.2599000E+004 /
PLOG / +2.0000000E+002 +8.6400000E-022 +1.0210000E+001 +1.0126000E+004 /
!
IQJC4H8OH<=>IC3H6OHCHO+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +3.5800000E+071 -2.0620000E+001 +5.2656000E+004 /
PLOG / +1.0000000E-002 +9.6700000E+071 -2.0080000E+001 +5.4935000E+004 /
PLOG / +1.0000000E-001 +3.3900000E+067 -1.8180000E+001 +5.5330000E+004 /
PLOG / +1.0000000E+000 +7.2600000E+058 -1.5090000E+001 +5.4016000E+004 /
PLOG / +1.0000000E+001 +4.5700000E+046 -1.1010000E+001 +5.1172000E+004 /
PLOG / +4.0000000E+001 +4.3100000E+038 -8.3800000E+000 +4.9054000E+004 /
PLOG / +1.0000000E+002 +2.1200000E+033 -6.6600000E+000 +4.7587000E+004 /
PLOG / +2.0000000E+002 +2.7200000E+029 -5.4100000E+000 +4.6486000E+004 /
!
IQJC4H8OH<=>IQC4H8OT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.0400000E+045 -1.1200000E+001 +3.1755000E+004 /
PLOG / +1.0000000E-002 +2.9000000E+040 -9.6200000E+000 +3.0945000E+004 /
PLOG / +1.0000000E-001 +4.8500000E+035 -8.0100000E+000 +2.9850000E+004 /
PLOG / +1.0000000E+000 +2.6200000E+030 -6.2800000E+000 +2.8498000E+004 /
PLOG / +1.0000000E+001 +3.3700000E+024 -4.3700000E+000 +2.6873000E+004 /
PLOG / +4.0000000E+001 +9.7500000E+020 -3.2300000E+000 +2.5861000E+004 /
PLOG / +1.0000000E+002 +5.6100000E+018 -2.5200000E+000 +2.5208000E+004 /
PLOG / +2.0000000E+002 +1.4400000E+017 -2.0100000E+000 +2.4740000E+004 /
IQJC4H8OH<=>IQC4H7OHT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.3600000E+050 -1.2930000E+001 +3.6743000E+004 /
PLOG / +1.0000000E-002 +3.3600000E+045 -1.1270000E+001 +3.6143000E+004 /
PLOG / +1.0000000E-001 +1.1300000E+040 -9.4100000E+000 +3.4990000E+004 /
PLOG / +1.0000000E+000 +5.9300000E+033 -7.3300000E+000 +3.3438000E+004 /
PLOG / +1.0000000E+001 +4.2400000E+026 -5.0000000E+000 +3.1502000E+004 /
PLOG / +4.0000000E+001 +1.9700000E+022 -3.6100000E+000 +3.0275000E+004 /
PLOG / +1.0000000E+002 +3.4300000E+019 -2.7200000E+000 +2.9477000E+004 /
PLOG / +2.0000000E+002 +3.6900000E+017 -2.0900000E+000 +2.8900000E+004 /
IQC4H7OHT=>IC3H5OH+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +4.2500000E+016 -3.6600000E+000 +1.9364000E+004 /
PLOG / +1.0000000E-002 +2.9800000E+033 -8.0100000E+000 +2.7106000E+004 /
PLOG / +1.0000000E-001 +3.4600000E+038 -8.8300000E+000 +3.1412000E+004 /
PLOG / +1.0000000E+000 +7.0700000E+028 -5.4600000E+000 +2.9633000E+004 /
PLOG / +1.0000000E+001 +2.0100000E+013 -4.3000000E-001 +2.5278000E+004 /
PLOG / +4.0000000E+001 +1.4300000E+013 -3.8000000E-001 +2.5238000E+004 /
PLOG / +1.0000000E+002 +1.3800000E+013 -3.8000000E-001 +2.5234000E+004 /
PLOG / +2.0000000E+002 +1.3700000E+013 -3.7000000E-001 +2.5233000E+004 /
IQC4H7OHT<=>CCY(CCOC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +1.1200000E+025 -5.5900000E+000 +1.9349000E+004 /
PLOG / +1.0000000E-002 +7.2000000E+032 -7.6000000E+000 +2.3093000E+004 /
PLOG / +1.0000000E-001 +2.2200000E+034 -7.6500000E+000 +2.5130000E+004 /
PLOG / +1.0000000E+000 +2.4000000E+027 -5.2800000E+000 +2.3663000E+004 /
PLOG / +1.0000000E+001 +2.2400000E+017 -2.0400000E+000 +2.0810000E+004 /
PLOG / +4.0000000E+001 +1.8200000E+017 -2.0100000E+000 +2.0786000E+004 /
PLOG / +1.0000000E+002 +1.7800000E+017 -2.0100000E+000 +2.0783000E+004 /
PLOG / +2.0000000E+002 +1.7700000E+017 -2.0100000E+000 +2.0782000E+004 /
IQC4H7OHT<=>IC4H7OOH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PLOG / +1.0000000E-003 +6.0700000E+013 -4.2100000E+000 +2.2478000E+004 /
PLOG / +1.0000000E-002 +9.7400000E+039 -1.0890000E+001 +3.3616000E+004 /
PLOG / +1.0000000E-001 +2.1800000E+049 -1.2650000E+001 +4.0359000E+004 /
PLOG / +1.0000000E+000 +3.3200000E+037 -8.4200000E+000 +3.8539000E+004 /
PLOG / +1.0000000E+001 +2.3400000E+016 -1.5600000E+000 +3.2712000E+004 /
PLOG / +4.0000000E+001 +1.4400000E+016 -1.4900000E+000 +3.2656000E+004 /
PLOG / +1.0000000E+002 +1.3800000E+016 -1.4800000E+000 +3.2651000E+004 /
PLOG / +2.0000000E+002 +1.3700000E+016 -1.4800000E+000 +3.2649000E+004 /
IQC4H8OT=>CH3COCH3+CH2O+OH +3.6400000E+009 +1.3000000E+000 +2.3700000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT:
IQC4H8OT<=>CH3+C3KET21 +4.9500000E+010 +8.3000000E-001 +2.7900000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT:
IQC4H7OHT<=>CH2COHCH2OOH+CH3 +4.9500000E+010 +8.3000000E-001 +2.7900000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
TQC4H7OHIO2<=>TQC4H7OHIQ-I +2.5600000E+012 -1.3000000E-001 +3.4360000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIQ-I=>HO2CHO+CH3COCH3+OH +5.8190000E+005 +2.4000000E+000 +2.2790000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIQ-I<=>IC4KETIT+HO2 +1.8290000E+010 +7.9000000E-001 +1.5100000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
IC4KETIT=>CH3COCH3+HCO+OH +9.5000000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
IC4KETIT+OH<=>TC3H6O2HCO+H2O +6.1329948E+004 +2.6541900E+000 -4.5864000E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
IC4KETIT+HO2<=>TC3H6O2HCO+H2O2 +1.1773000E-004 +4.9196600E+000 +3.6842744E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TC3H6O2HCO=>CH3COCH3+CO+OH +1.2780000E+020 -1.8900000E+000 +3.4460000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIO2<=>TQC4H7OHIQ-P +5.6900000E+008 +7.8000000E-001 +2.1850000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIQ-P<=>IC3H5COHQ+HO2 +1.8300000E+010 +7.9000000E-001 +1.5100000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIQ-P<=>CH2CQCOHQ+CH3 +5.3800000E+011 +7.0000000E-002 +2.4800000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIQ-P=>IC3H5Q+HOCHO+OH +5.3800000E+011 +7.0000000E-002 +2.4800000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIQ-P<=>COHQCYC(COC)+OH +2.2800000E+008 +1.2900000E+000 +9.8900000E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIQ-P<=>QCYC(CCOC)OH+OH +4.5800000E+015 -1.0800000E+000 +1.8440000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
IC3H5COHQ=>HOCHO+C3H5-T+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
CH2CQCOHQ=>HOCHO+CH2CO+2OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
CH2CQCOHQ=>HCO+CH2CO+3OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
IC3H5Q=>CH2CO+CH3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
COHQCYC(COC)=>HOCHO+CH2O+C2H3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
QCYC(CCOC)OH=>HOCHO+CH2CO+CH3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2
TQC4H7OHIO2<=>TQC4H7OHTO2 +2.9560000E+009 +4.0000000E-002 +1.6350000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
TQC4H7OHTO2<=>HOCOCQ(CH3)2+OH +1.7500000E+008 +1.7000000E+000 +2.6000000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
HOCOCQ(CH3)2=>CO+CH3COCH3+2OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
IQC4H7OHTO2<=>IQC4H7OHTQ-P +2.0630000E+007 +1.0000000E+000 +2.1070000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
IQC4H7OHTQ-P=>OH+CH2O+CH2COHCH2OOH +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
CH2COHCH2OOH=>OH+CH2O+CH2CO+H +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
IQC4H7OHTQ-P<=>OH+IC4H6Q2-II +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
PLOG / +1.0000000E-002 +2.5300000E+040 -9.9100000E+000 +3.2631400E+004 /
PLOG / +1.0000000E-001 +2.5400000E+037 -8.7200000E+000 +3.2909500E+004 /
PLOG / +1.0000000E+000 +1.1200000E+031 -6.5300000E+000 +3.1806600E+004 /
PLOG / +1.0000000E+001 +1.9800000E+021 -3.3400000E+000 +2.9137800E+004 /
PLOG / +1.0000000E+002 +1.9500000E+010 +1.5400000E-001 +2.5612000E+004 /
IC4H6Q2-II=>OH+CH2O+HO2+C3H4-A +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
IQC4H7OHTO2<=>IQC4H8OTQ-I +4.1300000E+007 +1.0000000E+000 +2.1070000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
IQC4H8OTQ-I=>OH+CH2O+C3KET21 +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
IQC4H8OTQ-I<=>CH3+CO(CH2OOH)2 +2.7400000E+013 +2.4000000E-001 +2.9830000E+004 !\AUTHOR: !\REF: !\COMMENT:
CO(CH2OOH)2=>2OH+2CH2O+CO +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
IQC4H7OHTO2<=>CHOC(CH3)OHCH2Q+OH +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !\REF: !\COMMENT:
CHOC(CH3)OHCH2Q=>OH+CH2O+H+CH3COCHO +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
CH3COCHO+OH=>2CO+CH3+H2O +6.1329948E+004 +2.6541900E+000 -4.5864000E+003 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
TQC4H7OHI+O2<=>TQC4H7OHIO2 +3.4900000E+014 -8.1600000E-001 -5.3649000E+002 !\AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74
IQC4H7OHT+O2<=>IQC4H7OHTO2 +6.8700000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74
!===========================================================================================================
!\SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH
!===========================================================================================================
C2CY(COC)OH+OH=>IC3H6CO+OH+H2O +2.2600000E+003 +2.7300000E+000 -4.6880000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
C2CY(COC)OH+HO2=>IC3H6CO+OH+H2O2 +8.6000000E+000 +3.4600000E+000 +9.7323260E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
CCY(CCO)COH+OH=>IC3H5CHO+OH+H2O +5.6600000E+002 +2.9300000E+000 -4.0394000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
CCY(CCO)COH+HO2=>IC3H5CHO+OH+H2O2 +1.8100000E-001 +3.9800000E+000 +9.0567000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
CCY(CCO)COH+OH=>PC3H4OH-2+CH2O+H2O +1.2600000E+003 +2.9700000E+000 -2.6606000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
CCY(CCO)COH+HO2=>PC3H4OH-2+CH2O+H2O2 +1.4000000E-005 +5.2600000E+000 +8.2679000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
CCY(CCOC)OH+OH=>CH2O+SC3H4OH+H2O +5.6600000E+002 +2.9300000E+000 -4.0394000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT:
CCY(CCOC)OH+HO2=>CH2O+SC3H4OH+H2O2 +1.8100000E-001 +3.9800000E+000 +9.0567000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \IC4H7OH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
IC4H7+OH<=>IC4H7OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
IC4H7O+H<=>IC4H7OH +4.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT:
IC4H6OH+H<=>IC4H7OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
CH2CCH2OH+CH3<=>IC4H7OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
!\IC4H6OH
IC4H7OH+O2<=>IC4H6OH+HO2 +6.0000000E+013 +0.0000000E+000 +3.9900000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT:
IC4H7OH+OH<=>IC4H6OH+H2O +1.2600000E+003 +2.9700000E+000 -2.6605930E+003 !\AUTHOR: !\ REF: C ZHOU, ET AL. COMBUST & FLAME, 2011, 158, 726. !\COMMENT: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL
IC4H7OH+HO2<=>IC4H6OH+H2O2 +1.4500000E-005 +5.2600000E+000 +8.2679070E+003 !\AUTHOR: !\ REF: C ZHOU, ET AL. IJCK, 2012, 44, 155. !\COMMENT:
IC4H6OH+H2<=>IC4H7OH+H +2.1600000E+004 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF:ANALOGY C3H5-A+X -->PRODUCTS !\COMMENT:
IC4H6OH+CH2O<=>IC4H7OH+HCO +6.3000000E+008 +1.9000000E+000 +1.8190000E+004 !\AUTHOR: !\REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) !\COMMENT:
IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 +4.7000000E+002 +3.3000000E+000 +1.9840000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!\IC4H7O
IC4H7O+H2<=>IC4H7OH+H +9.0500000E+006 +2.0000000E+000 +1.7830000E+004 !\AUTHOR: !\REF:(TSANG/ HAMPSON 86) X 5 !\COMMENT:
IC4H7OH+HCO<=>IC4H7O+CH2O +3.0200000E+011 +0.0000000E+000 +1.8160000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C3H4-A+CH2OH<=>IC4H6OH +1.0000000E+011 +0.0000000E+000 +9.2000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
IC4H7O<=>IC4H6OH +1.3910000E+011 +0.0000000E+000 +1.5600000E+004 !\AUTHOR: !\REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) !\COMMENT:
!\\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_HO2 \A \N \EA
!___________________________________________________________________________________________________________
IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH +1.4460000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
IC4H7OH+H<=>IC4H8OH +1.0000000E+013 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC4H9 -->IC4H8+H !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA
!___________________________________________________________________________________________________________
IC4H7O+O2<=>IC3H5CHO+HO2 +3.0000000E+010 +0.0000000E+000 +1.6490000E+003 !\AUTHOR: !\REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 !\COMMENT:
IC4H7O+HO2<=>IC3H5CHO+H2O2 +3.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT:
IC4H7O+CH3<=>IC3H5CHO+CH4 +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT:
IC4H7O+O<=>IC3H5CHO+OH +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT:
IC4H7O+OH<=>IC3H5CHO+H2O +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT:
IC4H7O+H<=>IC3H5CHO+H2 +1.9900000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \IC4H7OH
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \IC3H6OHCHO
!===========================================================================================================
IC3H6OHCHO+OH=>TC3H6OH+CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT:
IC3H6OHCHO+H=>TC3H6OH+CO+H2 +8.6600000E+005 +2.3000000E+000 +1.4260000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP
IC3H6OHCHO+HO2=>TC3H6OH+CO+H2O2 +1.0100000E-004 +5.0000000E+000 +3.4290000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP
IC3H6OHCHO+CH3=>TC3H6OH+CO+CH4 +3.9400000E+000 +3.6000000E+000 +4.2230000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP
!===========================================================================================================
!\ENDSUBSPECIES: \IC3H6OHCHO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \TC3H6OH
!===========================================================================================================
TC3H6OH<=>CH3COCH3+H +8.9810000E+011 +2.7100000E-001 +3.2990000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP
TC3H6OH<=>IC3H5OH+H +4.2110000E+010 +1.0050000E+000 +4.0900000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP
TC3H6OH+O2<=>CH3COCH3+HO2 +2.2300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP
!===========================================================================================================
!\ENDSUBSPECIES: \TC3H6OH
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \IC4H8
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H8-1\C4H8-2
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C3H5-A+CH3(+M)<=>C4H8-1(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905–917
LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1184000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
C2H5+C2H3(+M)<=>C4H8-1(+M) +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905–917
LOW / +1.5500000E+056 -1.1790000E+001 +8.9845000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.9800000E-001 +2.2779000E+003 +6.0000000E+004 +5.7232000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
C4H71-4+H(+M)<=>C4H8-1(+M) +3.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905–917
LOW / +3.0100000E+048 -9.3200000E+000 +5.8336000E+003 / !LOW-PRESSURE-LIMIT
TROE / +4.9800000E-001 +1.3140000E+003 +1.3140000E+003 +5.0000000E+004 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
C4H71-3+H<=>C4H8-1 +5.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF: EST
C3H5-S+CH3(+M)<=>C4H8-2(+M) +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF C2H3+CH3(+M)=C3H6(+M)
LOW / +8.5400000E+058 -1.1940000E+001 +9.7698000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.7500000E-001 +1.3406000E+003 +6.0000000E+004 +1.0139800E+004 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / C2H2 / 3.000 / C2H4 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
C4H8-2<=>C3H5-A+CH3 +7.5000000E+065 -1.5600000E+001 +9.7300000E+004 !\AUTHOR: !\REF: ASSUME BY THIS WORK
C4H8-2<=>H+C4H71-3 +4.6000000E+084 -2.0030000E+001 +1.3278700E+005 !\AUTHOR: !\REF C3H6=AC3H5+H IN 2009 KIEFER ET AL. X2 25TORR/5 TO 5TORR
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
!*******************************************ABSTRACTION BY OH****************************************!
C4H8-1+OH<=>C4H71-3+H2O +7.7690000E+005 +2.2000000E+000 -4.3718000E+002 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549–2556 !\COMMENT: /2.6
C4H8-1+OH<=>C4H71-4+H2O +8.6000000E+006 +2.0300000E+000 +2.6231000E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549–2556 !\COMMENT: *2
C4H8-1+OH<=>C4H71-2+H2O +3.0000000E+006 +1.9700000E+000 +2.8476600E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549–2556 !\COMMENT:
C4H8-1+OH<=>C4H71-1+H2O +6.9300000E+006 +1.9200000E+000 +4.9620400E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549–2556 !\COMMENT:
C4H8-2+OH<=>C4H71-3+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF:ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2/2
C4H8-2+OH<=>C4H72-2+H2O +6.0000000E+006 +1.9700000E+000 +2.8459000E+003 !\AUTHOR: !\REF: ANALOGY WITH C4H8-1 *2
!**************************************** ABSTRACTION BY HO2******************************************!
C4H8-1+HO2<=>C4H71-3+H2O2 +7.8200000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218–10225 !\COMMENT: *2
C4H8-2+HO2<=>C4H71-3+H2O2 +6.9000000E-001 +4.0000000E+000 +1.2103000E+004 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218–10225 !\COMMENT: *2
C4H8-1+HO2<=>C4H71-4+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H10+HO2<=>PC4H9+H2O2
C4H8-1+HO2<=>C4H71-1+H2O2 +9.5700000E+002 +3.0590000E+000 +2.0798600E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2
C4H8-1+HO2<=>C4H71-2+H2O2 +1.5600000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2
C4H8-2+HO2<=>C4H72-2+H2O2 +3.1200000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 *2
C4H8-1+H<=>C4H71-4+H2 +3.8400000E+004 +2.8700000E+000 +6.6110000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS
C4H8-1+H<=>C4H71-3+H2 +2.4200000E+003 +3.0500000E+000 +1.9950000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS
C4H8-1+H<=>C4H71-2+H2 +2.3700000E+004 +2.8500000E+000 +8.9170000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS
C4H8-1+H<=>C4H71-1+H2 +2.6300000E+004 +2.8300000E+000 +1.2050000E+004 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS
DUP
C4H8-1+H<=>C4H71-1+H2 +2.2300000E+004 +2.8500000E+000 +1.1710000E+004 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS
DUP
C4H8-2+H<=>C4H71-3+H2 +5.6200000E+002 +3.5000000E+000 +1.6270000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS !*2 Ea-1
C4H8-2+H<=>C4H72-2+H2 +8.4700000E+004 +2.7600000E+000 +9.3040000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS
C4H8-1+O<=>C4H71-3+OH +1.7500000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF:IN ARAMCO
C4H8-2+O<=>C4H71-3+OH +2.1900000E+011 +8.1000000E-001 +7.5500000E+003 !\AUTHOR: !\REF:IN ARAMCO
C4H8-1+O<=>C4H71-1+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O
C4H8-1+O<=>C4H71-2+OH +6.0300000E+010 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O
C4H8-2+O<=>C4H72-2+OH +1.2060000E+011 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2
C4H8-1+O<=>C4H71-4+OH +1.1300000E+014 +0.0000000E+000 +7.8500000E+003 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O<=>PC4H9+OH
C4H8-1+O2<=>C4H71-3+HO2 +1.0000000E+014 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF:IN ARAMCO !*5
C4H8-2+O2<=>C4H71-3+HO2 +2.0000000E+014 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF:IN ARAMCO !*5
C4H8-1+O2<=>C4H71-1+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2
C4H8-1+O2<=>C4H71-2+HO2 +1.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2
C4H8-2+O2<=>C4H72-2+HO2 +2.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 !*2
C4H8-1+O2<=>C4H71-4+HO2 +6.0000000E+013 +0.0000000E+000 +5.2340000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2
C4H8-1+CH3<=>C4H71-3+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91)
C4H8-1+CH3<=>C4H71-4+CH4 +4.5200000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91)
C4H8-2+CH3<=>C4H71-3+CH4 +7.1400000E+000 +3.5700000E+000 +7.6420000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91)
C4H8-1+CH3<=>C4H71-1+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3
C4H8-1+CH3<=>C4H71-2+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3
C4H8-2+CH3<=>C4H72-2+CH4 +1.6800000E+000 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2
C4H8-1+CH3O2<=>C4H71-3+CH3O2H +2.7000000E+004 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91)
C4H8-1+CH3O2<=>C4H71-4+CH3O2H +2.3800000E+003 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91)
C4H8-1+CH3O<=>C4H71-3+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91)
C4H8-1+CH3O<=>C4H71-4+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91)
C4H8-2+CH3O<=>C4H71-3+CH3OH +1.8000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE)
C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H +1.0000000E+011 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981))
C4H8-1+C3H5-A<=>C4H71-3+C3H6 +7.9000000E+010 +0.0000000E+000 +1.2400000E+004 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981))
C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).)
C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).)
C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).)
C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).)
C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).)
C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2)
C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2)
C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2)
C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2)
C4H71-3+C2H5<=>C4H8-1+C2H4 +2.5900000E+012 +0.0000000E+000 -1.3100000E+002 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE)
C4H71-3+CH3O<=>C4H8-1+CH2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE)
IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE)
TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE)
IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE)
TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE)
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C4H71-1<=>C4H6-1+H +8.9500000E+008 +1.1400000E+000 +3.5636458E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-1<=>C2H5+C2H2 +2.8500000E+012 +6.8000000E-001 +3.3178291E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-2<=>C4H6-1+H +9.7900000E+008 +1.2000000E+000 +3.8080714E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-2<=>C4H612+H +1.9900000E+008 +1.5600000E+000 +3.7683274E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-2<=>C3H4-A+CH3 +1.2300000E+010 +1.1900000E+000 +3.2915981E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-3<=>C4H612+H +3.9500000E+011 +9.3000000E-001 +6.1611149E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-3<=>C4H6+H +8.5300000E+007 +1.9500000E+000 +4.7490106E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-4<=>C2H4+C2H3 +2.8400000E+010 +9.9000000E-001 +3.8998800E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-4<=>C4H6+H +1.3200000E+005 +2.2800000E+000 +3.3245856E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H72-2<=>C4H6-2+H +7.8700000E+009 +1.1600000E+000 +3.6173002E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H72-2<=>C4H612+H +9.5400000E+007 +1.8100000E+000 +3.8992838E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H72-2<=>C3H4-P+CH3 +6.3000000E+011 +9.3000000E-001 +3.4754141E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-3<=>C4H71-4 +5.6200000E-012 +7.1900000E+000 +3.6200822E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
C4H71-3<=>C4H72-2 +6.7600000E-023 +1.0210000E+001 +4.1574211E+004 !\AUTHOR: !\REF:YANG CALCULATIONS
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C4H71-3+HO2<=>C4H71-3OOH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +2.0500000E+001 +1.2400000E+000 -2.2589000E+004 /
PLOG / +1.0000000E-001 +3.6900000E+006 +8.0000000E-002 -1.8331000E+004 /
PLOG / +1.0000000E+000 +2.0200000E+013 -1.4500000E+000 -1.1709000E+004 /
PLOG / +2.0000000E+000 +1.4900000E+015 -1.8700000E+000 -9.6040000E+003 /
PLOG / +5.0000000E+000 +1.8500000E+017 -2.3100000E+000 -6.9910000E+003 /
PLOG / +1.0000000E+001 +2.8800000E+018 -2.5500000E+000 -5.2600000E+003 /
PLOG / +3.0000000E+001 +3.4500000E+019 -2.7100000E+000 -3.1400000E+003 /
PLOG / +5.0000000E+001 +5.3300000E+019 -2.7000000E+000 -2.4380000E+003 /
C4H71-3+HO2<=>C4H71-O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3
PLOG / +1.0000000E-002 +6.9000000E+020 -2.6800000E+000 +2.2900000E+002 /
PLOG / +1.0000000E-001 +4.5000000E+022 -3.1800000E+000 +1.7600000E+003 /
PLOG / +1.0000000E+000 +8.6100000E+027 -4.6300000E+000 +6.4150000E+003 /
PLOG / +2.0000000E+000 +1.9200000E+030 -5.2800000E+000 +8.5780000E+003 /
PLOG / +5.0000000E+000 +5.4600000E+033 -6.2200000E+000 +1.1879000E+004 /
PLOG / +1.0000000E+001 +2.9800000E+036 -6.9700000E+000 +1.4600000E+004 /
PLOG / +3.0000000E+001 +5.5800000E+040 -8.1400000E+000 +1.9040000E+004 /
PLOG / +5.0000000E+001 +4.4400000E+042 -8.6700000E+000 +2.1071000E+004 /
C4H71-3+HO2<=>C4KET2-D3+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +5.1600000E+014 -1.7400000E+000 +1.9100000E+003 /
PLOG / +1.0000000E-001 +1.6200000E+016 -2.1600000E+000 +3.1670000E+003 /
PLOG / +1.0000000E+000 +9.7300000E+020 -3.4700000E+000 +7.3390000E+003 /
PLOG / +2.0000000E+000 +1.7000000E+023 -4.0900000E+000 +9.3780000E+003 /
PLOG / +5.0000000E+000 +4.3300000E+026 -5.0200000E+000 +1.2574000E+004 /
PLOG / +1.0000000E+001 +2.5900000E+029 -5.7800000E+000 +1.5275000E+004 /
PLOG / +3.0000000E+001 +7.8500000E+033 -7.0100000E+000 +1.9801000E+004 /
PLOG / +5.0000000E+001 +8.8400000E+035 -7.5800000E+000 +2.1918000E+004 /
C4H71-3OOH<=>C4H71-O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +4.4100000E+035 -7.3700000E+000 +3.9745000E+004 /
PLOG / +1.0000000E-001 +6.6400000E+037 -7.6000000E+000 +4.4224000E+004 /
PLOG / +1.0000000E+000 +7.0900000E+037 -7.2400000E+000 +4.7692000E+004 /
PLOG / +2.0000000E+000 +1.9200000E+037 -6.9700000E+000 +4.8350000E+004 /
PLOG / +5.0000000E+000 +1.2000000E+036 -6.5100000E+000 +4.8849000E+004 /
PLOG / +1.0000000E+001 +7.1700000E+034 -6.0800000E+000 +4.8933000E+004 /
PLOG / +3.0000000E+001 +3.6900000E+032 -5.3200000E+000 +4.8614000E+004 /
PLOG / +5.0000000E+001 +3.0400000E+031 -4.9700000E+000 +4.8341000E+004 /
C4H71-3OOH<=>C4KET2-D3+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +3.5800000E+023 -4.6400000E+000 +3.8121000E+004 /
PLOG / +1.0000000E-001 +2.8500000E+027 -5.3600000E+000 +4.3407000E+004 /
PLOG / +1.0000000E+000 +2.6300000E+029 -5.5300000E+000 +4.8042000E+004 /
PLOG / +2.0000000E+000 +2.8300000E+029 -5.4300000E+000 +4.9101000E+004 /
PLOG / +5.0000000E+000 +1.0400000E+029 -5.1800000E+000 +5.0137000E+004 /
PLOG / +1.0000000E+001 +2.1200000E+028 -4.8900000E+000 +5.0610000E+004 /
PLOG / +3.0000000E+001 +5.3900000E+026 -4.3300000E+000 +5.0818000E+004 /
PLOG / +5.0000000E+001 +7.7600000E+025 -4.0400000E+000 +5.0737000E+004 /
C4H71-O<=>C2H3+CH3CHO +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H71-O<=>AC3H5OCH2 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H71-O<=>CH2CH2COCH3 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H71-O<=>C4KET2-D3+H +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H71-O<=>C2H4+CH3CO +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
AC3H5OCH2<=>C3H5-A+CH2O +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
AC3H5OCH2<=>CH2CH2COCH3 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
AC3H5OCH2<=>C4KET2-D3+H +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
AC3H5OCH2<=>C3H6+HCO +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
CH2CH2COCH3<=>C2H3+CH3CHO +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
!CH2CH2COCH3<=>C4KET2-D3+H +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
!CH2CH2COCH3<=>C2H4+CH3CO +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C2H3+CH3CHO<=>C2H4+CH3CO +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H71-3+HO2<=>C4H72-1OOH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +1.0000000E+007 -3.3000000E-001 -1.7896000E+004 /
PLOG / +1.0000000E-001 +1.1500000E+011 -1.1600000E+000 -1.4831000E+004 /
PLOG / +1.0000000E+000 +2.9500000E+016 -2.3300000E+000 -9.4510000E+003 /
PLOG / +2.0000000E+000 +7.6800000E+017 -2.6200000E+000 -7.7050000E+003 /
PLOG / +5.0000000E+000 +2.2100000E+019 -2.8900000E+000 -5.5560000E+003 /
PLOG / +1.0000000E+001 +1.1400000E+020 -2.9900000E+000 -4.1590000E+003 /
PLOG / +3.0000000E+001 +2.8000000E+020 -2.9600000E+000 -2.5030000E+003 /
PLOG / +5.0000000E+001 +2.4000000E+020 -2.8800000E+000 -1.9710000E+003 /
C4H71-3+HO2<=>C4H7O2-1+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3
PLOG / +1.0000000E-002 +6.8100000E+020 -2.6800000E+000 +2.1700000E+002 /
PLOG / +1.0000000E-001 +2.2500000E+022 -3.1000000E+000 +1.5160000E+003 /
PLOG / +1.0000000E+000 +2.7500000E+027 -4.4900000E+000 +6.0670000E+003 /
PLOG / +2.0000000E+000 +6.2700000E+029 -5.1400000E+000 +8.2730000E+003 /
PLOG / +5.0000000E+000 +1.9600000E+033 -6.0900000E+000 +1.1661000E+004 /
PLOG / +1.0000000E+001 +1.1600000E+036 -6.8500000E+000 +1.4456000E+004 /
PLOG / +3.0000000E+001 +2.5100000E+040 -8.0400000E+000 +1.9009000E+004 /
PLOG / +5.0000000E+001 +2.1800000E+042 -8.5800000E+000 +2.1090000E+004 /
C4H71-3+HO2<=>SC3H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +1.6200000E+014 -1.6000000E+000 +1.5190000E+003 /
PLOG / +1.0000000E-001 +3.1900000E+015 -1.9600000E+000 +2.6200000E+003 /
PLOG / +1.0000000E+000 +1.6900000E+020 -3.2600000E+000 +6.8000000E+003 /
PLOG / +2.0000000E+000 +3.3900000E+022 -3.8900000E+000 +8.9180000E+003 /
PLOG / +5.0000000E+000 +1.0900000E+026 -4.8500000E+000 +1.2249000E+004 /
PLOG / +1.0000000E+001 +7.8100000E+028 -5.6300000E+000 +1.5058000E+004 /
PLOG / +3.0000000E+001 +3.1400000E+033 -6.8900000E+000 +1.9743000E+004 /
PLOG / +5.0000000E+001 +4.0700000E+035 -7.4800000E+000 +2.1927000E+004 /
C4H72-1OOH<=>C4H7O2-1+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +5.0700000E+035 -7.3900000E+000 +3.9733000E+004 /
PLOG / +1.0000000E-001 +7.6900000E+037 -7.6300000E+000 +4.3994000E+004 /
PLOG / +1.0000000E+000 +2.7600000E+037 -7.1400000E+000 +4.7024000E+004 /
PLOG / +2.0000000E+000 +4.3200000E+036 -6.8100000E+000 +4.7507000E+004 /
PLOG / +5.0000000E+000 +1.2100000E+035 -6.2400000E+000 +4.7760000E+004 /
PLOG / +1.0000000E+001 +3.9200000E+033 -5.7400000E+000 +4.7658000E+004 /
PLOG / +3.0000000E+001 +8.6200000E+030 -4.8800000E+000 +4.7084000E+004 /
PLOG / +5.0000000E+001 +5.2900000E+029 -4.5000000E+000 +4.6721000E+004 /
C4H72-1OOH<=>SC3H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS
PLOG / +1.0000000E-002 +1.1500000E+024 -4.7800000E+000 +3.8584000E+004 /
PLOG / +1.0000000E-001 +9.6500000E+027 -5.5100000E+000 +4.3561000E+004 /
PLOG / +1.0000000E+000 +2.3300000E+029 -5.5300000E+000 +4.7626000E+004 /
PLOG / +2.0000000E+000 +1.2900000E+029 -5.3500000E+000 +4.8469000E+004 /
PLOG / +5.0000000E+000 +1.8100000E+028 -4.9800000E+000 +4.9208000E+004 /
PLOG / +1.0000000E+001 +1.7600000E+027 -4.6100000E+000 +4.9458000E+004 /
PLOG / +3.0000000E+001 +1.5900000E+025 -3.9100000E+000 +4.9357000E+004 /
PLOG / +5.0000000E+001 +1.5800000E+024 -3.5800000E+000 +4.9164000E+004 /
C4H7O2-1<=>C3H5-S+CH2O +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H7O2-1<=>SC3H5OCH2-1 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H7O2-1<=>C3H6CHO-2 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H7O2-1<=>SC3H5CHO+H +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C4H7O2-1<=>C3H6+HCO +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
SC3H5OCH2-1<=>C3H5-S+CH2O +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
SC3H5OCH2-1<=>C3H6CHO-2 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
SC3H5OCH2-1<=>SC3H5CHO+H +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
SC3H5OCH2-1<=>C3H6+HCO +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C3H6CHO-2<=>C3H5-S+CH2O +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C3H6CHO-2<=>SC3H5CHO+H +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C3H6CHO-2<=>C3H6+HCO +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
C3H5-S+CH2O<=>C3H6+HCO +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C4H71-3+CH3O2<=>C4H71-3OOCH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2
PLOG / +1.0000000E-002 +1.0300000E+001 +1.2400000E+000 -2.2589000E+004 /
PLOG / +1.0000000E-001 +1.8500000E+006 +8.0000000E-002 -1.8331000E+004 /
PLOG / +1.0000000E+000 +1.0100000E+013 -1.4500000E+000 -1.1709000E+004 /
PLOG / +2.0000000E+000 +7.4500000E+014 -1.8700000E+000 -9.6040000E+003 /
PLOG / +5.0000000E+000 +9.2500000E+016 -2.3100000E+000 -6.9910000E+003 /
PLOG / +1.0000000E+001 +1.4400000E+018 -2.5500000E+000 -5.2600000E+003 /
PLOG / +3.0000000E+001 +1.7300000E+019 -2.7100000E+000 -3.1400000E+003 /
PLOG / +5.0000000E+001 +2.6700000E+019 -2.7000000E+000 -2.4380000E+003 /
C4H71-3+CH3O2<=>C4H71-O+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2
PLOG / +1.0000000E-002 +3.4500000E+020 -2.6800000E+000 +2.2900000E+002 /
PLOG / +1.0000000E-001 +2.2500000E+022 -3.1800000E+000 +1.7600000E+003 /
PLOG / +1.0000000E+000 +4.3100000E+027 -4.6300000E+000 +6.4150000E+003 /
PLOG / +2.0000000E+000 +9.6000000E+029 -5.2800000E+000 +8.5780000E+003 /
PLOG / +5.0000000E+000 +2.7300000E+033 -6.2200000E+000 +1.1879000E+004 /
PLOG / +1.0000000E+001 +1.4900000E+036 -6.9700000E+000 +1.4600000E+004 /
PLOG / +3.0000000E+001 +2.7900000E+040 -8.1400000E+000 +1.9040000E+004 /
PLOG / +5.0000000E+001 +2.2200000E+042 -8.6700000E+000 +2.1071000E+004 /
C4H71-3OOCH3<=>C4H71-O+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2
PLOG / +1.0000000E-002 +2.2100000E+035 -7.3700000E+000 +3.9745000E+004 /
PLOG / +1.0000000E-001 +3.3200000E+037 -7.6000000E+000 +4.4224000E+004 /
PLOG / +1.0000000E+000 +3.5500000E+037 -7.2400000E+000 +4.7692000E+004 /
PLOG / +2.0000000E+000 +9.6000000E+036 -6.9700000E+000 +4.8350000E+004 /
PLOG / +5.0000000E+000 +6.0000000E+035 -6.5100000E+000 +4.8849000E+004 /
PLOG / +1.0000000E+001 +3.5900000E+034 -6.0800000E+000 +4.8933000E+004 /
PLOG / +3.0000000E+001 +1.8500000E+032 -5.3200000E+000 +4.8614000E+004 /
PLOG / +5.0000000E+001 +1.5200000E+031 -4.9700000E+000 +4.8341000E+004 /
C4H71-3+CH3O2<=>C4H72-1OOCH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2
PLOG / +1.0000000E-002 +5.0000000E+006 -3.3000000E-001 -1.7896000E+004 /
PLOG / +1.0000000E-001 +5.7500000E+010 -1.1600000E+000 -1.4831000E+004 /
PLOG / +1.0000000E+000 +1.4800000E+016 -2.3300000E+000 -9.4510000E+003 /
PLOG / +2.0000000E+000 +3.8400000E+017 -2.6200000E+000 -7.7050000E+003 /
PLOG / +5.0000000E+000 +1.1100000E+019 -2.8900000E+000 -5.5560000E+003 /
PLOG / +1.0000000E+001 +5.7000000E+019 -2.9900000E+000 -4.1590000E+003 /
PLOG / +3.0000000E+001 +1.4000000E+020 -2.9600000E+000 -2.5030000E+003 /
PLOG / +5.0000000E+001 +1.2000000E+020 -2.8800000E+000 -1.9710000E+003 /
C4H71-3+CH3O2<=>C4H7O2-1+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2
PLOG / +1.0000000E-002 +3.4100000E+020 -2.6800000E+000 +2.1700000E+002 /
PLOG / +1.0000000E-001 +1.1300000E+022 -3.1000000E+000 +1.5160000E+003 /
PLOG / +1.0000000E+000 +1.3800000E+027 -4.4900000E+000 +6.0670000E+003 /
PLOG / +2.0000000E+000 +3.1400000E+029 -5.1400000E+000 +8.2730000E+003 /
PLOG / +5.0000000E+000 +9.8000000E+032 -6.0900000E+000 +1.1661000E+004 /
PLOG / +1.0000000E+001 +5.8000000E+035 -6.8500000E+000 +1.4456000E+004 /
PLOG / +3.0000000E+001 +1.2600000E+040 -8.0400000E+000 +1.9009000E+004 /
PLOG / +5.0000000E+001 +1.0900000E+042 -8.5800000E+000 +2.1090000E+004 /
C4H72-1OOCH3<=>C4H7O2-1+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2
PLOG / +1.0000000E-002 +2.5400000E+035 -7.3900000E+000 +3.9733000E+004 /
PLOG / +1.0000000E-001 +3.8500000E+037 -7.6300000E+000 +4.3994000E+004 /
PLOG / +1.0000000E+000 +1.3800000E+037 -7.1400000E+000 +4.7024000E+004 /
PLOG / +2.0000000E+000 +2.1600000E+036 -6.8100000E+000 +4.7507000E+004 /
PLOG / +5.0000000E+000 +6.0500000E+034 -6.2400000E+000 +4.7760000E+004 /
PLOG / +1.0000000E+001 +1.9600000E+033 -5.7400000E+000 +4.7658000E+004 /
PLOG / +3.0000000E+001 +4.3100000E+030 -4.8800000E+000 +4.7084000E+004 /
PLOG / +5.0000000E+001 +2.6500000E+029 -4.5000000E+000 +4.6721000E+004 /
C4H71-3+C2H5O2<=>C4H71-O+C2H5O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3
IC3H7O2+C4H71-3<=>IC3H7O+C4H71-O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3
NC3H7O2+C4H71-3<=>NC3H7O+C4H71-O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3
C4H71-O<=>C2H3CHO+CH3 +7.9400000E+014 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION
C4H71-3+O<=>C2H3CHO+CH3 +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE)
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C4H71-3+O2<=>C4H6+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\COMMENT:!*2
H+C4H71-3<=>C4H6+H2 +3.1600000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980)
C2H5+C4H71-3<=>C4H6+C2H6 +3.9800000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980
C2H3+C4H71-3<=>C2H4+C4H6 +3.9800000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980
C3H5-A+C4H71-3<=>C3H6+C4H6 +6.3100000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA
!___________________________________________________________________________________________________________
C4H71-3+C4H71-3<=>C8H141-5,3-4 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776
C4H71-3+C4H71-3<=>C8H141-5,3 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776
C4H71-3+C4H71-3<=>C8H142-6 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776
C8H141-5,3-4+OH<=>C8H131-5,3-4,TA+H2O +2.5000000E+006 +2.0000000E+000 -2.6290600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+OH<=>C8H131-5,3,TA+H2O +1.3000000E+006 +2.0000000E+000 -2.6290600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+OH<=>C8H131-5,3,SA+H2O +3.2000000E+006 +2.0000000E+000 -1.4340300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+OH<=>C8H131-5,3,PA+H2O +3.0000000E+006 +2.0000000E+000 -2.3901000E+002 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+OH<=>C8H132-6,SA+H2O +6.3000000E+006 +2.0000000E+000 -1.4340300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+OH<=>C8H132-6,PA+H2O +6.0000000E+006 +2.0000000E+000 -2.3901000E+002 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3-4+HO2<=>C8H131-5,3-4,TA+H2O2 +3.2000000E+004 +2.6000000E+000 +1.0755260E+004 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+HO2<=>C8H131-5,3,TA+H2O2 +1.6000000E+004 +2.6000000E+000 +1.0755260E+004 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+HO2<=>C8H131-5,3,SA+H2O2 +6.3000000E+003 +2.6000000E+000 +1.2428300E+004 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+HO2<=>C8H131-5,3,PA+H2O2 +9.5000000E+003 +2.6000000E+000 +1.3862330E+004 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+HO2<=>C8H132-6,SA+H2O2 +1.3000000E+004 +2.6000000E+000 +1.2428300E+004 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+HO2<=>C8H132-6,PA+H2O2 +1.9000000E+004 +2.6000000E+000 +1.3862330E+004 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3-4+H<=>C8H131-5,3-4,TA+H2 +5.0000000E+004 +2.5000000E+000 -2.8680700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+H<=>C8H131-5,3,TA+H2 +2.5000000E+004 +2.5000000E+000 -2.8680700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+H<=>C8H131-5,3,SA+H2 +5.0000000E+004 +2.5000000E+000 -1.6730400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+H<=>C8H131-5,3,PA+H2 +1.9000000E+005 +2.5000000E+000 +2.3900600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+H<=>C8H132-6,SA+H2 +1.0000000E+005 +2.5000000E+000 -1.6730400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+H<=>C8H132-6,PA+H2 +3.8000000E+005 +2.5000000E+000 +2.3900600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3-4+O<=>C8H131-5,3-4,TA+OH +6.3000000E+010 +7.0000000E-001 +1.1950300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+O<=>C8H131-5,3,TA+OH +3.2000000E+010 +7.0000000E-001 +1.1950300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+O<=>C8H131-5,3,SA+OH +8.0000000E+010 +7.0000000E-001 +3.1070700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+O<=>C8H131-5,3,PA+OH +6.3000000E+010 +7.0000000E-001 +5.9751400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+O<=>C8H132-6,SA+OH +1.6000000E+011 +7.0000000E-001 +3.1070700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+O<=>C8H132-6,PA+OH +1.3000000E+011 +7.0000000E-001 +5.9751400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3-4+CH3<=>C8H131-5,3-4,TA+CH4 +1.6000000E+012 +0.0000000E+000 +5.2581300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+CH3<=>C8H131-5,3,TA+CH4 +7.9000000E+011 +0.0000000E+000 +5.2581300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+CH3<=>C8H131-5,3,SA+CH4 +1.6000000E+012 +0.0000000E+000 +6.9311700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3+CH3<=>C8H131-5,3,PA+CH4 +1.5000000E-001 +3.5000000E+000 +5.7361400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+CH3<=>C8H132-6,SA+CH4 +3.2000000E+012 +0.0000000E+000 +6.9311700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H142-6+CH3<=>C8H132-6,PA+CH4 +3.0000000E-001 +3.5000000E+000 +5.7361400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES
C8H141-5,3-4+O2<=>C8H131-5,3-4,TA+HO2 +1.6000000E+013 +0.0000000E+000 +3.5420000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION
C8H141-5,3+O2<=>C8H131-5,3,TA+HO2 +8.0000000E+012 +0.0000000E+000 +3.5420000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION
C8H141-5,3+O2<=>C8H131-5,3,SA+HO2 +2.0000000E+013 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY
C8H141-5,3+O2<=>C8H131-5,3,PA+HO2 +2.0000000E+013 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY
C8H142-6+O2<=>C8H132-6,SA+HO2 +4.0000000E+013 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY
C8H142-6+O2<=>C8H132-6,PA+HO2 +4.0000000E+013 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY
C6H101-3,3+C2H3<=>C8H131-5,3-4,TA +4.4000000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250–275, 2006
B13DE2M+C3H5-S<=>C8H131-5,3,TA +4.4000000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250–275, 2006
C6H10D24+C2H3<=>C8H131-5,3,SA +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250–275, 2006
C4H6+C4H71-3<=>C8H131-5,3,PA +1.3000000E+003 +2.4800000E+000 +8.5200000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250–275, 2006
C5H81-3+C3H5-S<=>C8H132-6,SA +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250–275, 2006
C4H6+C4H71-3<=>C8H132-6,PA +1.3000000E+003 +2.4800000E+000 +8.5200000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250–275, 2006
C6H101-3,3<=>C2H3+C4H72-2 +2.5000000E+015 +0.0000000E+000 +9.9500000E+004 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH
C6H10D24<=>C3H5-S+C3H5-S +2.5000000E+015 +0.0000000E+000 +9.9500000E+004 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH
C8H131-5,3-4,TA+HO2<=>C8H131-5,3-4,TAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH#
C8H131-5,3,TA+HO2<=>C8H131-5,3,TAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH#
C8H131-5,3,SA+HO2<=>C8H131-5,3,SAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH#
C8H131-5,3,PA+HO2<=>C8H131-5,3,PAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH#
C8H132-6,SA+HO2<=>C8H132-6,SAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH#
C8H132-6,PA+HO2<=>C8H132-6,PAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH#
C4H71-3+C4KET2-D3<=>C8H131-5,3-4,TAO +2.5000000E+010 +0.0000000E+000 +1.0090000E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
C4H71-3+C4KET2-D3<=>C8H131-5,3,TAO +2.5000000E+010 +0.0000000E+000 +1.0090000E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
C4H71-3+SC3H5CHO<=>C8H131-5,3,SAO +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
C7H111-5,3,6P+CH2O<=>C8H131-5,3,PAO +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
C4H71-3+SC3H5CHO<=>C8H132-6,SAO +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
C7H111-5,1P+CH2O<=>C8H132-6,PAO +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
CC5H9-A+C2H2<=>C7H111-5,3,6P +1.3200000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
C5H92-5+C2H2<=>C7H111-5,1P +1.3200000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RP_O2 \A \N \EA
!___________________________________________________________________________________________________________
C4H71-4+O2<=>C4H6+HO2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !JET SURF 2.0, ADD 2505 KWZ
C4H71-4+O2<=>C4H71-4O2 +6.8650000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4+HO2<=>C4H7O1-4+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
CH3O2+C4H71-4<=>CH3O+C4H7O1-4 +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+H2<=>C4H71-4OOH+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+HO2<=>C4H71-4OOH+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+H2O2<=>C4H71-4OOH+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+CH4<=>C4H71-4OOH+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+CH3OH<=>C4H71-4OOH+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+CH2O<=>C4H71-4OOH+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C2H6<=>C4H71-4OOH+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+CH3CHO<=>C4H71-4OOH+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C2H4<=>C4H71-4OOH+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C3H6<=>C4H71-4OOH+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C2H5CHO<=>C4H71-4OOH+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C2H3CHO<=>C4H71-4OOH+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C3H8<=>C4H71-4OOH+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C3H8<=>C4H71-4OOH+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+CH3<=>C4H7O1-4+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C2H5<=>C4H7O1-4+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+IC3H7<=>C4H7O1-4+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+NC3H7<=>C4H7O1-4+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C3H5-A<=>C4H7O1-4+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+PC4H9<=>C4H7O1-4+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+SC4H9<=>C4H7O1-4+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C4H71-3<=>C4H7O1-4+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4OOH<=>C4H7O1-4+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+CH3O2=>C4H7O1-4+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+CH3CO3=>C4H7O1-4+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C2H5O2=>C4H7O1-4+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+NC3H7O2=>C4H7O1-4+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+IC3H7O2=>C4H7O1-4+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+C4H71-4O2=>C4H7O1-4+C4H7O1-4+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2+SC4H9O2=>C4H7O1-4+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT:
C4H71-4O2<=>C4H61-3OOH4 +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H61-3OOH4<=>C2H3CHOCH2+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H61-3OOH4<=>C4H6O25+OH +1.7200000E+008 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF: !\COMMENT:
C2H3CHOCH2+H=>C2H3+CH2CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
C2H3CHOCH2+O=>C2H3+CH2CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
C2H3CHOCH2+OH=>C2H3+CH2CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
C2H3CHOCH2+HO2=>C2H3+CH2CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C2H3CHOCH2+CH3=>C2H3+CH2CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C2H3CHOCH2+CH3O2=>C2H3+CH2CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H6O25+H<=>CH2CHCHCHO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
C4H6O25+O<=>CH2CHCHCHO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
C4H6O25+OH<=>CH2CHCHCHO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
C4H6O25+HO2<=>CH2CHCHCHO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H6O25+CH3<=>CH2CHCHCHO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H6O25+CH3O2<=>CH2CHCHCHO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF: !\COMMENT:
C4H61-3OOH4+HO2<=>C4H6O1-3OOH4+OH +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM
C4H61-3OOH4+HO2<=>C4H6O2-1OOH4+OH +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM
C4H6O1-3OOH4<=>C2H3CHO+CH2O+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM
C4H6O1-3OOH4<=>C2H3+HO2CH2CHO +2.6700000E+034 -6.6300000E+000 +2.2672000E+004 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RSP_O2 \A \N \EA
!___________________________________________________________________________________________________________
C4H71-1+O2<=>C4H71-1O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A
C4H71-1O2<=>C3H6CHO-3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A
C4H71-1O2<=>C2H5CHCO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A
!16_03 !C2H3CHO+CH3<=>C4H7O1-1 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RSV_O2 \A \N \EA
!___________________________________________________________________________________________________________
C4H71-2+O2<=>C4H71-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A
C4H71-2O2<=>C2H5COCH2+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A
!16_03 !CH2CO+C2H5<=>C4H7O1-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
C4H72-2+O2<=>C4H72-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A
C4H72-2O2<=>CH3CHCOCH3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A
!16_03 !CH3CHCO+CH3<=>C4H7O2-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
!*******************************************H ADDITION*********************************************!
C4H8-1+H<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +2.5500000E+006 +1.9300000E+000 +5.5640000E+003 /
PLOG / +1.0000000E-002 +5.5600000E+006 +1.8300000E+000 +5.8020000E+003 /
PLOG / +1.0000000E-001 +1.2100000E+009 +1.1800000E+000 +7.4720000E+003 /
PLOG / +1.0000000E+000 +9.4700000E+016 -1.0300000E+000 +1.3413000E+004 /
PLOG / +1.0000000E+001 +4.5000000E+028 -4.2400000E+000 +2.3618000E+004 /
PLOG / +1.0000000E+002 +7.0200000E+032 -5.2200000E+000 +3.1754000E+004 /
DUP
C4H8-1+H<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +3.4500000E+007 +1.8100000E+000 +2.2630000E+003 /
PLOG / +1.0000000E-002 +8.0600000E+007 +1.7100000E+000 +2.5220000E+003 /
PLOG / +1.0000000E-001 +1.1800000E+010 +1.1000000E+000 +4.0770000E+003 /
PLOG / +1.0000000E+000 +6.0200000E+015 -4.9000000E-001 +8.4520000E+003 /
PLOG / +1.0000000E+001 +7.5800000E+021 -2.1400000E+000 +1.4245000E+004 /
PLOG / +1.0000000E+002 +2.2900000E+021 -1.8700000E+000 +1.7243000E+004 /
DUP
C4H8-1+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +7.8300000E+009 +1.1700000E+000 +1.4420000E+003 /
PLOG / +1.0000000E-002 +3.3900000E+010 +1.0000000E+000 +1.8950000E+003 /
PLOG / +1.0000000E-001 +3.7000000E+013 +1.4000000E-001 +4.1270000E+003 /
PLOG / +1.0000000E+000 +4.5700000E+019 -1.5400000E+000 +9.0610000E+003 /
PLOG / +1.0000000E+001 +8.5700000E+023 -2.6600000E+000 +1.4140000E+004 /
PLOG / +1.0000000E+002 +1.3200000E+020 -1.4600000E+000 +1.5383000E+004 /
DUP
C4H8-1+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +1.8000000E+006 +1.7600000E+000 +5.9000000E+003 /
PLOG / +1.0000000E-002 +3.4600000E+006 +1.6800000E+000 +6.1000000E+003 /
PLOG / +1.0000000E-001 +4.0200000E+008 +1.1000000E+000 +7.5740000E+003 /
PLOG / +1.0000000E+000 +1.2100000E+016 -9.9000000E-001 +1.3175000E+004 /
PLOG / +1.0000000E+001 +7.1400000E+027 -4.2300000E+000 +2.3319000E+004 /
PLOG / +1.0000000E+002 +1.0000000E+033 -5.4900000E+000 +3.1922000E+004 /
DUP
C4H8-1+H<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +1.3500000E+015 -2.8100000E+000 +1.5700000E+003 /
PLOG / +1.0000000E-002 +5.2000000E+016 -2.9700000E+000 +1.9920000E+003 /
PLOG / +1.0000000E-001 +1.9100000E+021 -3.9700000E+000 +4.6360000E+003 /
PLOG / +1.0000000E+000 +1.9000000E+031 -6.4600000E+000 +1.1968000E+004 /
PLOG / +1.0000000E+001 +2.1000000E+040 -8.6000000E+000 +2.1058000E+004 /
PLOG / +1.0000000E+002 +1.4400000E+037 -7.2100000E+000 +2.4896000E+004 /
DUP
C4H8-1+H<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +4.3300000E+020 -4.1600000E+000 -2.6300000E+002 /
PLOG / +1.0000000E-002 +1.7800000E+022 -4.3300000E+000 +1.8600000E+002 /
PLOG / +1.0000000E-001 +1.9800000E+026 -5.1800000E+000 +2.5180000E+003 /
PLOG / +1.0000000E+000 +3.7800000E+032 -6.6300000E+000 +7.2650000E+003 /
PLOG / +1.0000000E+001 +8.7900000E+034 -6.9100000E+000 +1.0952000E+004 /
PLOG / +1.0000000E+002 +7.8000000E+028 -4.7900000E+000 +1.0355000E+004 /
DUP
C4H8-1+H<=>SC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +4.0700000E+022 -4.5100000E+000 -7.7100000E+002 /
PLOG / +1.0000000E-002 +3.9000000E+024 -4.7800000E+000 -3.4000000E+001 /
PLOG / +1.0000000E-001 +2.0300000E+029 -5.8100000E+000 +2.9700000E+003 /
PLOG / +1.0000000E+000 +3.5300000E+034 -6.9500000E+000 +7.5250000E+003 /
PLOG / +1.0000000E+001 +1.1900000E+034 -6.4200000E+000 +9.8100000E+003 /
PLOG / +1.0000000E+002 +1.3700000E+026 -3.7900000E+000 +8.0120000E+003 /
DUP
C4H8-1+H<=>SC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +3.5200000E+012 -2.1500000E+000 +1.4660000E+003 /
PLOG / +1.0000000E-002 +1.0200000E+014 -2.2800000E+000 +1.7990000E+003 /
PLOG / +1.0000000E-001 +1.1600000E+018 -3.1300000E+000 +4.0490000E+003 /
PLOG / +1.0000000E+000 +5.2200000E+027 -5.5300000E+000 +1.0963000E+004 /
PLOG / +1.0000000E+001 +4.3300000E+037 -7.9200000E+000 +2.0354000E+004 /
PLOG / +1.0000000E+002 +2.2200000E+036 -7.0600000E+000 +2.5203000E+004 /
DUP
C4H8-2+H<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +8.9600000E+006 +1.8600000E+000 +6.2090000E+003 /
PLOG / +1.0000000E-002 +1.9200000E+007 +1.7700000E+000 +6.4430000E+003 /
PLOG / +1.0000000E-001 +3.9700000E+009 +1.1100000E+000 +8.0970000E+003 /
PLOG / +1.0000000E+000 +3.0100000E+017 -1.0900000E+000 +1.4023000E+004 /
PLOG / +1.0000000E+001 +1.8800000E+029 -4.3300000E+000 +2.4297000E+004 /
PLOG / +1.0000000E+002 +5.1500000E+033 -5.3900000E+000 +3.2601000E+004 /
C4H8-2+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +6.3900000E+009 +1.2900000E+000 +1.8340000E+003 /
PLOG / +1.0000000E-002 +2.6000000E+010 +1.1200000E+000 +2.2670000E+003 /
PLOG / +1.0000000E-001 +2.4800000E+013 +2.9000000E-001 +4.4560000E+003 /
PLOG / +1.0000000E+000 +2.9100000E+019 -1.3900000E+000 +9.3650000E+003 /
PLOG / +1.0000000E+001 +6.1300000E+023 -2.5300000E+000 +1.4463000E+004 /
PLOG / +1.0000000E+002 +1.2300000E+020 -1.3500000E+000 +1.5762000E+004 /
C4H8-2+H<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +3.9000000E+014 -2.5500000E+000 +1.7290000E+003 /
PLOG / +1.0000000E-002 +1.4100000E+016 -2.7100000E+000 +2.1330000E+003 /
PLOG / +1.0000000E-001 +4.3100000E+020 -3.6900000E+000 +4.7190000E+003 /
PLOG / +1.0000000E+000 +4.0300000E+030 -6.1700000E+000 +1.2020000E+004 /
PLOG / +1.0000000E+001 +5.1900000E+039 -8.3300000E+000 +2.1137000E+004 /
PLOG / +1.0000000E+002 +5.1700000E+036 -6.9800000E+000 +2.5063000E+004 /
C4H8-2+H<=>SC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +8.3400000E+021 -4.2100000E+000 -6.0200000E+002 /
PLOG / +1.0000000E-002 +6.7900000E+023 -4.4600000E+000 +8.2000000E+001 /
PLOG / +1.0000000E-001 +2.8500000E+028 -5.4700000E+000 +3.0030000E+003 /
PLOG / +1.0000000E+000 +5.4500000E+033 -6.6100000E+000 +7.5590000E+003 /
PLOG / +1.0000000E+001 +2.3300000E+033 -6.1100000E+000 +9.8930000E+003 /
PLOG / +1.0000000E+002 +3.2700000E+025 -3.5100000E+000 +8.1450000E+003 /
C4H8-1+H<=>C4H8-2+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +2.9800000E+007 +1.8600000E+000 +3.5750000E+003 /
PLOG / +1.0000000E-002 +6.1100000E+007 +1.7700000E+000 +3.7940000E+003 /
PLOG / +1.0000000E-001 +4.7800000E+009 +1.2400000E+000 +5.1520000E+003 /
PLOG / +1.0000000E+000 +1.0200000E+015 -2.5000000E-001 +9.2330000E+003 /
PLOG / +1.0000000E+001 +6.5100000E+020 -1.8200000E+000 +1.4806000E+004 /
PLOG / +1.0000000E+002 +4.4400000E+019 -1.3700000E+000 +1.7409000E+004 /
DUP
C4H8-1+H<=>C4H8-2+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +1.5500000E+004 +2.3200000E+000 +7.0490000E+003 /
PLOG / +1.0000000E-002 +2.3600000E+004 +2.2700000E+000 +7.1770000E+003 /
PLOG / +1.0000000E-001 +6.6000000E+005 +1.8600000E+000 +8.2010000E+003 /
PLOG / +1.0000000E+000 +1.1500000E+012 +1.1000000E-001 +1.2789000E+004 /
PLOG / +1.0000000E+001 +8.8000000E+023 -3.1700000E+000 +2.2546000E+004 /
PLOG / +1.0000000E+002 +3.7200000E+031 -5.1600000E+000 +3.2234000E+004 /
DUP
SC4H9<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +9.6000000E+037 -1.1040000E+001 +3.8840000E+004 /
PLOG / +1.0000000E-002 +6.0500000E+040 -1.1260000E+001 +3.9461000E+004 /
PLOG / +1.0000000E-001 +1.6400000E+047 -1.2490000E+001 +4.3112000E+004 /
PLOG / +1.0000000E+000 +6.5300000E+055 -1.4270000E+001 +5.0351000E+004 /
PLOG / +1.0000000E+001 +2.1300000E+056 -1.3710000E+001 +5.4866000E+004 /
PLOG / +1.0000000E+002 +6.0200000E+045 -1.0070000E+001 +5.3399000E+004 /
PC4H9<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +3.4400000E+034 -8.1000000E+000 +2.8397000E+004 /
PLOG / +1.0000000E-002 +1.1100000E+039 -9.0500000E+000 +3.1891000E+004 /
PLOG / +1.0000000E-001 +7.7400000E+042 -9.7800000E+000 +3.5771000E+004 /
PLOG / +1.0000000E+000 +7.4700000E+043 -9.6700000E+000 +3.8722000E+004 /
PLOG / +1.0000000E+001 +2.0600000E+039 -7.9700000E+000 +3.8955000E+004 /
PLOG / +1.0000000E+002 +1.4800000E+029 -4.7100000E+000 +3.5950000E+004 /
PC4H9<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +3.7100000E+025 -5.8100000E+000 +3.4965000E+004 /
PLOG / +1.0000000E-002 +1.8500000E+027 -6.0100000E+000 +3.5481000E+004 /
PLOG / +1.0000000E-001 +2.4600000E+032 -7.1600000E+000 +3.8637000E+004 /
PLOG / +1.0000000E+000 +2.0500000E+042 -9.6100000E+000 +4.6415000E+004 /
PLOG / +1.0000000E+001 +4.9800000E+048 -1.0970000E+001 +5.4456000E+004 /
PLOG / +1.0000000E+002 +2.2300000E+042 -8.6800000E+000 +5.6601000E+004 /
SC4H9<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +8.3000000E+025 -5.7500000E+000 +3.9343000E+004 /
PLOG / +1.0000000E-002 +4.1200000E+027 -5.9400000E+000 +3.9859000E+004 /
PLOG / +1.0000000E-001 +5.5700000E+032 -7.1000000E+000 +4.3029000E+004 /
PLOG / +1.0000000E+000 +4.5400000E+042 -9.5400000E+000 +5.0839000E+004 /
PLOG / +1.0000000E+001 +1.0600000E+049 -1.0900000E+001 +5.8899000E+004 /
PLOG / +1.0000000E+002 +9.9400000E+042 -8.7000000E+000 +6.1203000E+004 /
SC4H9<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS
PLOG / +1.0000000E-003 +2.8900000E+040 -9.7600000E+000 +3.3601000E+004 /
PLOG / +1.0000000E-002 +1.8000000E+044 -1.0500000E+001 +3.7007000E+004 /
PLOG / +1.0000000E-001 +2.5100000E+046 -1.0730000E+001 +4.0237000E+004 /
PLOG / +1.0000000E+000 +4.7400000E+044 -9.8500000E+000 +4.1841000E+004 /
PLOG / +1.0000000E+001 +3.7900000E+037 -7.4400000E+000 +4.0604000E+004 /
PLOG / +1.0000000E+002 +4.7900000E+026 -4.0100000E+000 +3.6898000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C4H71-1OH+H<=>PC4H8OH-1 +4.2679497E+012 +4.9275069E-001 +4.4445766E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
NC3H7CHO+H<=>PC4H8OH-1 +9.8000000E+010 +1.1920556E+000 +8.7855658E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C2H3OH+C2H5<=>PC4H8OH-1 +3.0000000E+006 +1.8344228E+000 +7.3379231E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H8-1+OH<=>PC4H8OH-2 +2.1000000E+006 +1.8058436E+000 -3.2923340E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526 !\COMMENT !*2*0.75
C4H71-1OH+H<=>PC4H8OH-2 +1.6000000E+010 +1.1140330E+000 +4.3892377E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H72-1OH+H<=>PC4H8OH-2 +2.7000000E+011 -1.3433162E-001 +1.5846588E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C3H6+CH2OH<=>PC4H8OH-3 +7.0000000E+003 +2.4268073E+000 +7.0635143E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H71-4OH+H<=>PC4H8OH-3 +1.5000000E+011 +8.8281162E-001 +2.7506294E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
SC4H8OH-1<=>PC4H8OH-3 +2.9000000E+008 +1.3771432E+000 +3.7865971E+004 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C3H6+CH2OH<=>PC4H8OH-4 +7.0000000E+003 +2.4268073E+000 +7.0635143E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H71-4OH+H<=>PC4H8OH-4 +1.5000000E+011 +8.8281162E-001 +2.7506294E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
SC4H8OH-1<=>PC4H8OH-4 +2.9000000E+008 +1.3771432E+000 +3.7865971E+004 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
NC3H7CHO+H<=>PC4H9O +4.7000000E+009 +1.4346938E+000 +4.3578901E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
NC3H7+CH2O<=>PC4H9O +5.0000000E+003 +2.4251635E+000 +3.2388952E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H71-2OH+H<=>SC4H8OH-2 +1.4000000E+008 +1.5155021E+000 +2.1884142E+002 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C2H5COCH3+H<=>SC4H8OH-2 +7.0000000E+007 +1.8013421E+000 +1.3223122E+004 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H8-1+OH<=>SC4H8OH-1 +7.0000000E+005 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526 !\COMMENT !*2*0.25
C2H3OH+C2H5<=>SC4H8OH-1 +6.4000000E+006 +1.6708958E+000 +1.0270243E+004 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H8-2+OH<=>SC4H8OH-3 +1.4000000E+006 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526 !\COMMENT !*2*0.25*2
SC3H5OH+CH3<=>SC4H8OH-3 +6.4000000E+006 +1.6708958E+000 +1.0270243E+004 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C2H5COCH3+H<=>SC4H9O +2.7000000E+007 +1.7563257E+000 +6.2061519E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C2H5CHO+CH3<=>SC4H9O +1.2000000E+004 +2.2838256E+000 +7.9781023E+003 !\AUTHOR: !\REF:J. ZA′ DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519–526
C4H71-4OH+OH<=>C4H64,2-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH
C4H71-4OH+HO2<=>C4H64,2-1OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
PC4H8OH-2+O2<=>PC4H8OH-2O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PC4H8OH-2O2<=>SQC4H8OP +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PC4H8OH-2O2<=>C4H72-1OH+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PC4H8OH-2O2<=>C4H71-1OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SQC4H8OP=>C2H5CHO+CH2O+OH +5.3600000E+012 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PC4H8OH-2O2<=>NC4KET21OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: !DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH SC4H8OH-1 SYSTEM)
C4H72-1OH+OH<=>C4H64,2-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3692000E+002 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2)
C4H72-1OH+OH<=>C4H63,1-1OH+H2O +2.6900000E+006 +2.2000000E+000 -4.3692000E+002 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2)
C4H72-1OH+HO2<=>C4H64,2-1OH+H2O2 +1.7250000E-001 +4.0000000E+000 +1.2103000E+004 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2)
C4H72-1OH+HO2<=>C4H63,1-1OH+H2O2 +2.3000000E-001 +4.0000000E+000 +1.2103000E+004 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2)
C4H71-1OH+OH<=>C4H63,1-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH
C4H71-1OH+HO2<=>C4H63,1-1OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH
C4H64,2-1OH<=>C4H6+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028–2055
C4H63,1-1OH<=>C4H5OH-13+H +7.7220000E+012 +4.8800000E-001 +4.3940000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028–2055
C4H5OH-13<=>C4H5-N+OH +5.6100000E+021 -1.6120000E+000 +1.0600000E+005 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028–2055
C4H5OH-13<=>C2H3+CH2CHO +2.8160000E+024 -2.3810000E+000 +9.0130000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028–2055
NC4KET21OH+OH<=>C2H4COCH2OH+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+HO2<=>C2H4COCH2OH+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+O<=>C2H4COCH2OH+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+H<=>C2H4COCH2OH+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+O2<=>C2H4COCH2OH+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+CH3<=>C2H4COCH2OH+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+CH3O<=>C2H4COCH2OH+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+CH3O2<=>C2H4COCH2OH+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+C2H3<=>C2H4COCH2OH+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET21OH+C2H5<=>C2H4COCH2OH+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
C2H4COCH2OH<=>CH3CHCO+CH2OH +9.4400000E+029 -4.9300000E+000 +3.8330000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC4H9<=>C3H6+CH3
PC4H8OH-2O2<=>SQC4H7OHP-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:SHARMA
SQC4H7OHP-4<=>CY(CCCO)COH+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
SQC4H7OHP-4=>OH+HOCH2CHO+C2H4 +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
CY(CCCO)COH+H=>C2H4+HOCH2CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+O=>C2H4+HOCH2CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+OH=>C2H4+HOCH2CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+HO2=>C2H4+HOCH2CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+CH3=>C2H4+HOCH2CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+CH3O2=>C2H4+HOCH2CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+H=>CH2O+CH2CCH2OH+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+O=>CH2O+CH2CCH2OH+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+OH=>CH2O+CH2CCH2OH+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+HO2=>CH2O+CH2CCH2OH+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+CH3=>CH2O+CH2CCH2OH+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CY(CCCO)COH+CH3O2=>CH2O+CH2CCH2OH+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
HOCH2CO<=>CH2OH+CO +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO
SQC4H7OHP-4+O2<=>SQC4H7OHP-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
SQC4H7OHP-4O2<=>C4H6OHOOH1-4-3+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
SQC4H7OHP-4O2<=>NC4KET24OH-1+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
C4H6OHOOH1-4-3=>C2H3CHO+CH2OH+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
C4H6OHOOH1-4-3=>HOCH2CHO+C2H3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
NC4KET24OH-1=>CH2O+HOCH2COCH2+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
HOCH2CHO+O2<=>HOCH2CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
HOCH2CHO+O<=>HOCH2CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
HOCH2CHO+H<=>HOCH2CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
HOCH2CHO+OH<=>HOCH2CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
HOCH2CHO+HO2<=>HOCH2CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
HOCH2CHO+CH3<=>HOCH2CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
HOCH2CHO+CH3O2<=>HOCH2CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
HOCH2CHO+CH3CO3<=>HOCH2CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
SC4H8OH-1+O2<=>SC4H8OH-1O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SC4H8OH-1O2<=>PQC4H8OS +9.3000000E+010 -3.6000000E-002 +2.2890000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SC4H8OH-1O2<=>NC4KET12OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PQC4H8OS=>C2H5CHO+CH2O+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PQC4H8OS=>C2H5+HO2CH2CHO +2.6700000E+034 -6.6300000E+000 +2.2672000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SC4H8OH-1O2<=>C4H71-2OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF:DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH PC4H8OH-2 SYSTEM)
SC4H8OH-1O2<=>PQC4H7OHS-3 +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:SHARMA
PQC4H7OHS-3<=>CCY(COCC)OH+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
PQC4H7OHS-3=>OH+CH2O+SC3H5OH +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
C4H71-2OH+OH<=>C4H63,1-2OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH
C4H71-2OH+HO2<=>C4H63,1-2OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH
C4H63,1-2OH<=>C4H612+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028–2055
NC4KET12OH+H<=>C2H5CHOHCO+H2 +1.0000000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+OH<=>C2H5CHOHCO+H2O +1.7000000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+O<=>C2H5CHOHCO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+HO2<=>C2H5CHOHCO+H2O2 +9.5000000E+003 +2.7000000E+000 +1.1520000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+CH3<=>C2H5CHOHCO+CH4 +1.4200000E-003 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+C2H5<=>C2H5CHOHCO+C2H6 +7.3600000E+004 +2.0000000E+000 +5.9170900E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+CH3O<=>C2H5CHOHCO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+CH3O2<=>C2H5CHOHCO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+O2<=>C2H5CHOHCO+HO2 +9.0300000E+013 +0.0000000E+000 +4.3320000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+C2H3<=>C2H5CHOHCO+C2H4 +3.2560000E+005 +2.0000000E+000 +3.9656900E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
NC4KET12OH+C2H5O<=>C2H5CHOHCO+C2H5OH +6.0300000E+011 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
C2H5CHOHCO<=>C3H6OH1-1+CO +5.7800000E+014 +0.0000000E+000 +1.6843510E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265–286.
C3H6OH1-1<=>C2H5CHO+H +8.9810000E+011 +2.7100000E-001 +3.2990000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104.
C2H3OH+CH3<=>C3H6OH1-1 +2.0400000E+040 -8.2500000E+000 +2.4214000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7
DUP
C2H3OH+CH3<=>C3H6OH1-1 +1.6600000E+021 -3.1700000E+000 +1.0241000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7
DUP
CCY(COCC)OH+H=>OH+C4KET2-D3+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+O=>OH+C4KET2-D3+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+OH=>OH+C4KET2-D3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+HO2=>OH+C4KET2-D3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3=>OH+C4KET2-D3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3O2=>OH+C4KET2-D3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+H=>OH+SC3H5CHO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+O=>OH+SC3H5CHO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+OH=>OH+SC3H5CHO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+HO2=>OH+SC3H5CHO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3=>OH+SC3H5CHO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3O2=>OH+SC3H5CHO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+H=>C2H3OH+CH3CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+O=>C2H3OH+CH3CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+OH=>C2H3OH+CH3CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+HO2=>C2H3OH+CH3CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3=>C2H3OH+CH3CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3O2=>C2H3OH+CH3CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+H=>HCO+SC3H5OH+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+O=>HCO+SC3H5OH+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+OH=>HCO+SC3H5OH+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+HO2=>HCO+SC3H5OH+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3=>HCO+SC3H5OH+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
CCY(COCC)OH+CH3O2=>HCO+SC3H5OH+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE
PQC4H7OHS-3+O2<=>PQC4H7OHS-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
PQC4H7OHS-3O2<=>NC4KET13OH-2+OH +1.0900000E+004 +2.4000000E+000 +1.9900000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
NC4KET13OH-2=>CH3CHO+HOCHCHO+OH +1.0500000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
PQC4H7OHS-3O2<=>C4H7O2-1,3OOH +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PQC4H7OHS-3O2<=>C4H6OHOOH1-3-4+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PQC4H7OHS-3O2<=>C4H6OHOOH2-2-1+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
C4H7O2-1,3OOH=>C3KET12+CH2O+OH +5.3600000E+012 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
C4H7O2-1,3OOH=>HO2CH2CHO+CH3CHO+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
PQC4H7OHS-3O2<=>NC4KET24OH-3+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
HOCHCHO+O<=>CHOCHO+OH +1.4600000E-003 +4.7300000E+000 +1.7270000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O
HOCHCHO+OH<=>CHOCHO+H2O +5.8100000E-003 +4.2800000E+000 -3.5600000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O
HOCHCHO+H<=>CHOCHO+H2 +9.4500000E+002 +3.1400000E+000 +8.7011000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O
HOCHCHO+HO2<=>CHOCHO+H2O2 +6.4700000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O
HOCHCHO+CH3<=>CHOCHO+CH4 +2.0350000E+000 +3.5700000E+000 +7.7210000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O
HOCHCHO+CH3O2<=>CHOCHO+CH3O2H +3.2360000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O
C4H6OHOOH1-3-4=>CH2O+PC3H4OH-3+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2
C4H6OHOOH2-2-1=>CH2O+PC3H4OH-1+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2
NC4KET24OH-3=>CH2O+CH3COCHOH+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2
PC3H4OH-3<=>C2H3CHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
PC3H4OH-3<=>C3H5O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
PC3H4OH-3<=>CH2CCH2OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
PC3H4OH-3+O2<=>C2H3CHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
PC3H4OH-1<=>CH3CHCO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
PC3H4OH-1<=>PC3H4OH-2 +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
PC3H4OH-1+O2<=>CH3CHCO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
CH3COCHOH<=>CH3COCHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
CH3COCHOH<=>CH3COCH2O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
CH3COCHOH+O2<=>CH3COCHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
SC4H8OH-3+O2<=>SC4H8OH-3O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SC4H8OH-3O2<=>SQC4H8OS +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SC4H8OH-3O2<=>C4H71-3OH+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SC4H8OH-3O2<=>C4H72-2OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SQC4H8OS=>CH3CHO+CH3CHO+OH +2.6800000E+013 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !*5
SC4H8OH-3O2<=>NC4KET23OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SC4H8OH-3O2<=>SQC4H7OHS-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:SHARMA
SQC4H7OHS-4<=>CCY(COCC)OH+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
SQC4H7OHS-4=>OH+CH3CHO+C2H3OH +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
C4H71-3OH+OH<=>C4H63,1-3OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH
C4H71-3OH+HO2<=>C4H63,1-3OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH
C4H72-2OH+OH<=>C4H63,1-3OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH
C4H72-2OH+HO2<=>C4H63,1-3OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH
C4H63,1-3OH<=>C4H6+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028–2055
NC4KET23OH+OH<=>CH3COCOHCH3+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+HO2<=>CH3COCOHCH3+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+O<=>CH3COCOHCH3+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+H<=>CH3COCOHCH3+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+O2<=>CH3COCOHCH3+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+CH3<=>CH3COCOHCH3+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+CH3O<=>CH3COCOHCH3+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+CH3O2<=>CH3COCOHCH3+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+C2H3<=>CH3COCOHCH3+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
NC4KET23OH+C2H5<=>CH3COCOHCH3+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
CH3COHCO+CH3<=>CH3COCOHCH3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
CH3COHCO+OH<=>SC2H4OH+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
CH3COHCO+H<=>SC2H4OH+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS
SQC4H7OHS-4+O2<=>SQC4H7OHS-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
SQC4H7OHS-4O2<=>NC4KET24OH-3+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
SQC4H7OHS-4O2<=>C4H7O2-1,3OOH +9.3000000E+010 -3.6000000E-002 +2.2890000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SQC4H7OHS-4O2<=>C4H6OHOOH1-2-3+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
SQC4H7OHS-4O2<=>NC4KET13OH-2+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
C4H6OHOOH1-2-3=>CH2COHCHO+CH3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
C4H6OHOOH1-2-3=>CH3CHO+SC2H2OH+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2
SC2H2OH+HCO<=>CH2COHCHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+H<=>CH2COHCO+H2 +1.3400000E+013 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+O<=>CH2COHCO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+OH<=>CH2COHCO+H2O +9.2400000E+006 +1.5000000E+000 -9.6200000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+O2<=>CH2COHCO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+HO2<=>CH2COHCO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+CH3<=>CH2COHCO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+C2H3<=>CH2COHCO+C2H4 +1.7400000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+CH3O<=>CH2COHCO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
CH2COHCHO+CH3O2<=>CH2COHCO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
SC2H2OH+CO<=>CH2COHCO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS
SC2H2OH<=>CH2CO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
SC2H2OH<=>HCCOH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
SC2H2OH<=>C2H2OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
SC2H2OH+O2<=>CH2CO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
SC2H2OH+O2<=>HCCOH+HO2 +5.5120000E+003 +2.4950000E+000 -4.1400000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
C4H8-1+O<=>NC3H7+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O
C4H8-1+O=>CH2CO+C2H5+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O
C4H8-1+O=>C2H5CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O
C4H8-2+O<=>CH3+C2H5CO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O
C4H8-2+O=>CH2CO+C2H5+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O
C4H8-2+O=>C2H5CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA
!___________________________________________________________________________________________________________
SC4H9O2<=>C4H8-2+HO2 +7.2500000E+009 +8.0000000E-001 +2.9900000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
DUP
SC4H9O2<=>C4H8-2+HO2 +1.7000000E+010 +6.7000000E-001 +3.0700000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH)
DUP
C4H8OOH1-2<=>C4H8-1+HO2 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:VILLANO !\COMMENT: QRRK
PLOG / +1.0000000E-002 +1.0900000E+013 -1.3800000E+000 +9.1130000E+003 /
PLOG / +1.0000000E-001 +2.9300000E+018 -2.6000000E+000 +1.3142000E+004 /
PLOG / +1.0000000E+000 +7.8000000E+024 -4.0500000E+000 +1.8999000E+004 /
PLOG / +2.0000000E+000 +1.7600000E+026 -4.3200000E+000 +2.0657000E+004 /
PLOG / +5.0000000E+000 +7.8600000E+026 -4.3500000E+000 +2.2246000E+004 /
PLOG / +1.0000000E+001 +1.7300000E+026 -4.0600000E+000 +2.2736000E+004 /
PLOG / +3.0000000E+001 +1.3900000E+023 -3.0400000E+000 +2.2032000E+004 /
PLOG / +5.0000000E+001 +1.4500000E+021 -2.4300000E+000 +2.1227000E+004 /
C4H8-1+HO2<=>C4H8OOH2-1 +1.4600000E-001 +3.4500000E+000 +5.7980000E+003 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218–10225
PLOG / +1.3300000E-002 +9.7400000E+005 +4.1000000E-001 +7.5700000E+003 /
PLOG / +1.0000000E+000 +8.4300000E+014 -1.7600000E+000 +1.2124000E+004 /
PLOG / +1.0000000E+001 +1.8200000E+020 -3.0300000E+000 +1.6135000E+004 /
PLOG / +1.0000000E+002 +8.7900000E+017 -2.0400000E+000 +1.7111000E+004 /
C4H8-1+HO2<=>C4H8O1-2+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218–10225
PLOG / +1.3300000E-002 +2.9600000E+003 +2.4500000E+000 +1.2199000E+004 /
PLOG / +1.0000000E+000 +1.6900000E+010 +5.1000000E-001 +1.6606000E+004 /
PLOG / +1.0000000E+001 +2.1900000E+017 -1.4800000E+000 +2.2209000E+004 /
PLOG / +1.0000000E+002 +2.7300000E+021 -2.5100000E+000 +2.7857000E+004 /
C4H8OOH2-1<=>C4H8O1-2+OH +3.9200000E+006 +1.6500000E+000 +1.2124000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218–10225
PLOG / +1.3300000E-002 +2.7500000E+022 -4.3900000E+000 +1.2349000E+004 /
PLOG / +1.0000000E+000 +2.4400000E+029 -5.9000000E+000 +1.7573000E+004 /
PLOG / +1.0000000E+001 +1.5200000E+030 -5.8400000E+000 +1.9702000E+004 /
PLOG / +1.0000000E+002 +1.9300000E+020 -2.6600000E+000 +1.6454000E+004 /
C4H8-2+HO2<=>C4H8OOH2-3 +9.5500000E+003 +2.5800000E+000 +1.0347000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218–10225
PLOG / +1.3300000E-002 +2.5300000E+012 -1.2700000E+000 +1.0098000E+004 /
PLOG / +1.0000000E+000 +1.3400000E+011 -4.8000000E-001 +8.4800000E+003 /
PLOG / +1.0000000E+001 +1.9300000E+017 -2.0400000E+000 +1.2122000E+004 /
PLOG / +1.0000000E+002 +4.4500000E+019 -2.4500000E+000 +1.4812000E+004 /
C4H8-2+HO2<=>C4H8O2-3+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218–10225
PLOG / +1.3300000E-002 +7.6500000E+005 +1.9262200E+000 +1.0745000E+004 /
PLOG / +1.0000000E+000 +1.7900000E+008 +1.2508900E+000 +1.2370000E+004 /
PLOG / +1.0000000E+001 +1.7500000E+015 -7.4000000E-001 +1.7220000E+004 /
PLOG / +1.0000000E+002 +8.3700000E+020 -2.2831400E+000 +2.2838000E+004 /
C4H8OOH2-3<=>C4H8O2-3+OH +1.0500000E+010 +6.8000000E-001 +1.1964000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218–10225
PLOG / +1.3300000E-002 +3.0200000E+019 -3.5100000E+000 +9.7460000E+003 /
PLOG / +1.0000000E+000 +6.3700000E+024 -4.5500000E+000 +1.3480000E+004 /
PLOG / +1.0000000E+001 +1.3900000E+028 -5.2500000E+000 +1.6470000E+004 /
PLOG / +1.0000000E+002 +1.5400000E+027 -4.6900000E+000 +1.7832000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA
!___________________________________________________________________________________________________________
C4H8-1+CH3O2<=>C4H8O1-2+CH3O +1.0000000E+012 +0.0000000E+000 +1.4340000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).
C4H8-2+CH3O2<=>C4H8O2-3+CH3O +5.6200000E+011 +0.0000000E+000 +1.2310000E+004 !\AUTHOR: !\REF:IN ARAMCO (SEATTLE, AUGUST, 1988)
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C4H8-1\C4H8-2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H6
!\MECHCOMMENTS: KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT??
!\MECHWARNINGS: C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE
!\MECHWARNINGS: KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED.
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C4H6<=>C4H5-I+H +5.7000000E+036 -6.2700000E+000 +1.1235300E+005 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H6<=>C4H5-N+H +5.3000000E+044 -8.6200000E+000 +1.2360800E+005 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H6<=>C4H4+H2 +2.5000000E+015 +0.0000000E+000 +9.4700000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
H2CC+C2H4<=>C4H6 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WARNING NO REFERENCE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C4H6+H<=>C4H5-N+H2 +1.3300000E+006 +2.5300000E+000 +1.2240000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H5-N+HO2<=>C4H6+O2 +6.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION
C4H6+O<=>C4H5-N+OH +7.5000000E+006 +1.9000000E+000 +3.7400000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+OH<=>C4H5-N+H2O +6.2000000E+006 +2.0000000E+000 +3.4300000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H5-N+H2O2<=>C4H6+HO2 +1.2100000E+010 +0.0000000E+000 -5.9600000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION
C4H6+CH3<=>C4H5-N+CH4 +2.0000000E+014 +0.0000000E+000 +2.2800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+C2H3<=>C4H5-N+C2H4 +5.0000000E+013 +0.0000000E+000 +2.2800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+C3H3<=>C4H5-N+C3H4-A +1.0000000E+013 +0.0000000E+000 +2.2500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+C3H5-A<=>C4H5-N+C3H6 +1.0000000E+013 +0.0000000E+000 +2.2500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+H<=>C4H5-I+H2 +6.6500000E+005 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H5-I+HO2<=>C4H6+O2 +6.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION
C4H6+O<=>C4H5-I+OH +7.5000000E+006 +1.9000000E+000 +3.7400000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+OH<=>C4H5-I+H2O +3.1000000E+006 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H5-I+H2O2<=>C4H6+HO2 +1.2100000E+010 +0.0000000E+000 -5.9600000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION
C4H6+CH3<=>C4H5-I+CH4 +1.0000000E+014 +0.0000000E+000 +1.9800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+C2H3<=>C4H5-I+C2H4 +2.5000000E+013 +0.0000000E+000 +1.9800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+C3H3<=>C4H5-I+C3H4-A +5.0000000E+012 +0.0000000E+000 +1.9500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+C3H5-A<=>C4H5-I+C3H6 +5.0000000E+012 +0.0000000E+000 +1.9500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
C4H6+H<=>C2H4+C2H3 +1.4600000E+030 -4.3400000E+000 +2.1647000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
PLOG / +1.0000000E+000 +1.4600000E+030 -4.3400000E+000 +2.1647000E+004 /
PLOG / +1.0000000E+001 +5.4500000E+030 -4.5100000E+000 +2.1877000E+004 /
C4H6+H<=>C3H4-P+CH3 +2.0000000E+012 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
C4H6+H<=>C3H4-A+CH3 +2.0000000E+012 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
C4H6+O<=>C2H2+C2H4O1-2 +1.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6+O<=>SC3H5CO+H +5.0000000E+007 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING THIS PATGHWAY IS NOT IN BASEMECH_2907_C7
C4H6+O<=>CH2CHCHCHO+H +4.5000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C4H6+OH<=>C2H3CHO+CH3 +1.3700000E+012 +0.0000000E+000 -1.0400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ
C4H6+OH<=>C3H5-A+CH2O +1.3700000E+012 +0.0000000E+000 -1.0400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA
!___________________________________________________________________________________________________________
C4H6+HO2<=>C4H6O25+OH +1.2000000E+012 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6+HO2<=>C2H3CHOCH2+OH +4.8000000E+012 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C4H6O25<=>C4H4O+H2 +5.3000000E+012 +0.0000000E+000 +4.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C2H3CHOCH2<=>C4H6O23 +2.0000000E+014 +0.0000000E+000 +5.0600000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6O23<=>SC3H5CHO +1.9500000E+013 +0.0000000E+000 +4.9400000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6O23<=>C2H4+CH2CO +5.7500000E+015 +0.0000000E+000 +6.9300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6O23<=>C2H2+C2H4O1-2 +1.0000000E+016 +0.0000000E+000 +7.5800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \FURAN
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C4H4O<=>CO+C3H4-P +1.7800000E+015 +0.0000000E+000 +7.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK
C4H4O<=>C2H2+CH2CO +5.0100000E+014 +0.0000000E+000 +7.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK
!===========================================================================================================
!\ENDSUBSPECIES: FURAN
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C2H3+C2H2<=>C4H4+H +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +1.3200000E-002 +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 /
PLOG / +2.6300000E-002 +5.0000000E+014 -7.1000000E-001 +6.7000000E+003 /
PLOG / +1.2000000E-001 +4.6000000E+016 -1.2500000E+000 +8.4000000E+003 /
PLOG / +1.0000000E+000 +2.0000000E+018 -1.6800000E+000 +1.0600000E+004 /
PLOG / +1.0000000E+001 +4.9000000E+016 -1.1300000E+000 +1.1800000E+004 /
C2H3+C2H2<=>C4H5-N +1.1000000E+031 -7.1400000E+000 +5.6000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +1.3200000E-002 +1.1000000E+031 -7.1400000E+000 +5.6000000E+003 /
PLOG / +2.6300000E-002 +1.1000000E+032 -7.3300000E+000 +6.2000000E+003 /
PLOG / +1.2000000E-001 +2.4000000E+031 -6.9500000E+000 +5.6000000E+003 /
PLOG / +1.0000000E+000 +9.3000000E+038 -8.7600000E+000 +1.2000000E+004 /
PLOG / +1.0000000E+001 +8.1000000E+037 -8.0900000E+000 +1.3400000E+004 /
C2H3+C2H2<=>C4H5-I +5.0000000E+034 -8.4200000E+000 +7.9000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +1.3200000E-002 +5.0000000E+034 -8.4200000E+000 +7.9000000E+003 /
PLOG / +2.6300000E-002 +2.1000000E+036 -8.7800000E+000 +9.1000000E+003 /
PLOG / +1.2000000E-001 +1.0000000E+037 -8.7700000E+000 +9.8000000E+003 /
PLOG / +1.0000000E+000 +1.6000000E+046 -1.0980000E+001 +1.8600000E+004 /
PLOG / +1.0000000E+001 +5.1000000E+053 -1.2640000E+001 +2.8800000E+004 /
C2H3+C2H3<=>C4H6 +7.0000000E+057 -1.3820000E+001 +1.7629000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: THIS REACTION IS IN THE WRONG PLACE!!
PLOG / +2.6300000E-002 +7.0000000E+057 -1.3820000E+001 +1.7629000E+004 /
PLOG / +1.2000000E-001 +1.5000000E+052 -1.1970000E+001 +1.6056000E+004 /
PLOG / +1.0000000E+000 +1.5000000E+042 -8.8400000E+000 +1.2483000E+004 /
C2H3+C2H3<=>C4H5-I+H +1.5000000E+030 -4.9500000E+000 +1.2958000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +2.6300000E-002 +1.5000000E+030 -4.9500000E+000 +1.2958000E+004 /
PLOG / +1.2000000E-001 +7.2000000E+028 -4.4900000E+000 +1.4273000E+004 /
PLOG / +1.0000000E+000 +1.2000000E+022 -2.4400000E+000 +1.3654000E+004 /
C2H3+C2H3<=>C4H5-N+H +1.1000000E+024 -3.2800000E+000 +1.2395000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +2.6300000E-002 +1.1000000E+024 -3.2800000E+000 +1.2395000E+004 /
PLOG / +1.2000000E-001 +4.6000000E+024 -3.3800000E+000 +1.4650000E+004 /
PLOG / +1.0000000E+000 +2.4000000E+020 -2.0400000E+000 +1.5361000E+004 /
C4H5-N<=>C4H5-I +2.4000000E+060 -1.6080000E+001 +4.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +1.3200000E-002 +2.4000000E+060 -1.6080000E+001 +4.7500000E+004 /
PLOG / +2.6300000E-002 +1.3000000E+062 -1.6380000E+001 +4.9600000E+004 /
PLOG / +1.2000000E-001 +4.9000000E+066 -1.7260000E+001 +5.5400000E+004 /
PLOG / +1.0000000E+000 +1.5000000E+067 -1.6890000E+001 +5.9100000E+004 /
PLOG / +1.0000000E+001 +2.0000000E+060 -1.4460000E+001 +5.8600000E+004 /
C4H4+H<=>C4H5-N +1.2000000E+051 -1.2570000E+001 +1.2300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +1.3200000E-002 +1.2000000E+051 -1.2570000E+001 +1.2300000E+004 /
PLOG / +2.6300000E-002 +4.2000000E+050 -1.2340000E+001 +1.2500000E+004 /
PLOG / +1.2000000E-001 +1.1000000E+050 -1.1940000E+001 +1.3400000E+004 /
PLOG / +1.0000000E+000 +1.3000000E+051 -1.1920000E+001 +1.6500000E+004 /
PLOG / +1.0000000E+001 +6.2000000E+045 -1.0080000E+001 +1.5800000E+004 /
C4H4+H<=>C4H5-I +6.1000000E+053 -1.3190000E+001 +1.4200000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
PLOG / +1.3200000E-002 +6.1000000E+053 -1.3190000E+001 +1.4200000E+004 /
PLOG / +2.6300000E-002 +9.6000000E+052 -1.2850000E+001 +1.4300000E+004 /
PLOG / +1.2000000E-001 +2.1000000E+052 -1.2440000E+001 +1.5500000E+004 /
PLOG / +1.0000000E+000 +4.9000000E+051 -1.1920000E+001 +1.7700000E+004 /
PLOG / +1.0000000E+001 +1.5000000E+048 -1.0580000E+001 +1.8800000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C4H5-N+H<=>C4H5-I+H +3.1000000E+026 -3.3500000E+000 +1.7423000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-N+H<=>C4H4+H2 +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-N+OH<=>C4H4+H2O +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-N+HCO<=>C4H6+CO +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-N+HO2=>C2H3+CH2CO+OH +6.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-N+O2<=>CH2CHCHCHO+O +3.0000000E+011 +2.9000000E-001 +1.1000000E+001 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-N+O2<=>HCO+C2H3CHO +9.2000000E+016 -1.3900000E+000 +1.0100000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-N+O2=>H+CO+C2H3CHO +5.1900000E+015 -1.2600000E+000 +3.3126200E+003 !<BASED ON C2H3+O2 FROM KLIPPENSTEIN>
!\C2
C4H5-I+H<=>C4H4+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-I+H<=>C3H3+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-I+OH<=>C4H4+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-I+HCO<=>C4H6+CO +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-I+HO2=>C2H3+CH2CO+OH +6.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-I+O2<=>CH2CO+CH2CHO +2.1600000E+010 +0.0000000E+000 +2.5000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-2<=>C4H5-I +1.5000000E+067 -1.6890000E+001 +5.9100000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-2+H<=>C4H5-I+H +3.1000000E+026 -3.3500000E+000 +1.7423000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-2+HO2=>OH+C2H2+CH3CO +8.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-2+O2<=>CH3CO+CH2CO +2.1600000E+010 +0.0000000E+000 +2.5000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-2+OH<=>CH2OH+C3H3 +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H5-2+O<=>CH2O+C3H3 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
!___________________________________________________________________________________________________________
C4H6+C2H3=>C6H6+H2+H +5.6200000E+011 +0.0000000E+000 +3.2400000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H5-I+C2H2<=>FULVENE+H +9.7380000E+026 -3.7600000E+000 +2.1329000E+004 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT:
C4H5-N+C2H2<=>FULVENE+H +1.7400000E+019 -1.8600000E+000 +1.2384000E+004 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT:
C4H5-N+C2H2<=>C6H6+H +1.6000000E+016 -1.3300000E+000 +5.4000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H5-N+C2H3<=>C6H6+H2 +1.8400000E-013 +7.0700000E+000 -3.6110000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H5-2+C2H<=>C3H3+C3H3 +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM6 !\COMMENT:
C4H5-2+C2H2<=>C6H6+H +5.0000000E+014 +0.0000000E+000 +2.5000000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H5-2+C2H4<=>C5H6+CH3 +5.0000000E+014 +0.0000000E+000 +2.5000000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C4H6
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H612
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C4H612<=>C4H5-I+H +4.2000000E+015 +0.0000000E+000 +9.2600000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H612<=>C4H6 +3.0000000E+013 +0.0000000E+000 +6.5000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C3H3+CH3(+M)<=>C4H612(+M) +1.5000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
LOW / +2.6000000E+057 -1.1940000E+001 +9.7700000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.7500000E-001 +1.3410000E+003 +6.0000000E+004 +9.7700000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C4H612+H<=>C4H5-I+H2 +1.7000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H612+CH3<=>C4H5-I+CH4 +7.0000000E+013 +0.0000000E+000 +1.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H612+O<=>C4H5-I+OH +1.8000000E+011 +7.0000000E-001 +5.8800000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H612+OH<=>C4H5-I+H2O +3.1000000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \H_CAT_ISO \A \N \EA
!___________________________________________________________________________________________________________
C4H612+H<=>C4H6+H +2.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
C4H612+H<=>C3H4-A+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H612+H<=>C3H4-P+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
C4H612+O<=>CH2CO+C2H4 +1.2000000E+008 +1.6500000E+000 +3.2700000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C4H612
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H6-2
!\MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
C4H6-2<=>C4H6 +3.0000000E+013 +0.0000000E+000 +6.5000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6-2<=>C4H612 +3.0000000E+013 +0.0000000E+000 +6.7000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6-2+H<=>C4H612+H +2.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6-2+H<=>C4H5-2+H2 +3.4000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6-2+H<=>CH3+C3H4-P +2.6000000E+005 +2.5000000E+000 +1.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6-2<=>H+C4H5-2 +5.0000000E+015 +0.0000000E+000 +8.7300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H6-2+CH3<=>C4H5-2+CH4 +1.4000000E+014 +0.0000000E+000 +1.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C4H6-2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H4
!\MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM.
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C4H3-I+H<=>C4H4 +3.4000000E+043 -9.0100000E+000 +1.2120000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C4H4+H<=>C4H3-N+H2 +6.6500000E+005 +2.5300000E+000 +1.2240000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H4+OH<=>C4H3-N+H2O +3.1000000E+007 +2.0000000E+000 +3.4300000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H4+H<=>C4H3-I+H2 +3.3300000E+005 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H4+OH<=>C4H3-I+H2O +1.5500000E+007 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H4+CH3<=>C4H3-I+CH4 +5.0000000E+013 +0.0000000E+000 +1.9800000E+004 !<KPS: HALF THE RATES OF ABSTRACTION FROM 1,3-BUTADIENE>
C4H4+CH3<=>C4H3-N+CH4 +1.0000000E+014 +0.0000000E+000 +2.2800000E+004 !<KPS: HALF THE RATES OF ABSTRACTION FROM 1,3-BUTADIENE>
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
C3H3+CH2<=>C4H4+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
C4H4+O<=>C3H3+HCO +6.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C4H4+OH<=>CH2O+C3H3 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C2H2+C2H(+M)<=>C4H3-N(+M) +8.3000000E+010 +8.9900000E-001 -3.6300000E+002 !\AUTHOR: !\REF: !\COMMENTS:
LOW / +1.2400000E+031 -4.7180000E+000 +1.8710000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.0000000E+000 +1.0000000E+002 +5.6130000E+003 +1.3390000E+004 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES
C2H2+C2H(+M)<=>C4H3-I(+M) +8.3000000E+010 +8.9900000E-001 -3.6300000E+002 !\AUTHOR: !\REF: !\COMMENTS:
LOW / +1.2400000E+031 -4.7180000E+000 +1.8710000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.0000000E+000 +1.0000000E+002 +5.6130000E+003 +1.3390000E+004 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES
C4H2+H<=>C4H3-N +1.1000000E+042 -8.7200000E+000 +1.5300000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H2+H<=>C4H3-I +1.1000000E+030 -4.9200000E+000 +1.0800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-N<=>C4H3-I +4.1000000E+043 -9.4900000E+000 +5.3000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C4H3-N+H<=>C4H3-I+H +2.5000000E+020 -1.6700000E+000 +1.0800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-N+H<=>C2H2+H2CC +6.3000000E+025 -3.3400000E+000 +1.0014000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-N+H<=>C4H4 +2.0000000E+047 -1.0260000E+001 +1.3070000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-N+H<=>C4H2+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-N+OH<=>C4H2+H2O +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-N+C2H3<=>C3H3+C3H3 +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM6 !\COMMENT:
C3H3+CH<=>C4H3-I+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-I+H<=>C2H2+H2CC +2.8000000E+023 -2.5500000E+000 +1.0780000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-I+H<=>C4H2+H2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-I+OH<=>C4H2+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-I+O2<=>HCCO+CH2CO +7.8600000E+016 -1.8000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
C4H3-I+CH2<=>C3H4-A+C2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
!___________________________________________________________________________________________________________
C4H4+C2H<=>L-C6H4+H +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: NOT SURE ON REFERENCE
C4H3-N+C2H2<=>L-C6H4+H +2.5000000E+014 -5.6000000E-001 +1.0600000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H3-N+C2H2<=>C-C6H4+H +6.9000000E+046 -1.0010000E+001 +3.0100000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H3-N+C2H2<=>C6H5 +9.6000000E+070 -1.7770000E+001 +3.1300000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H3-I+CH3<=>C5H6 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \MISCELLANEOUS \A \N \EA
!___________________________________________________________________________________________________________
C3H3+HCCO<=>C4H4+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C4H4
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C4H2
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
H2CC+C2H2(+M)<=>C4H4(+M) +3.5000000E+005 +2.0550000E+000 -2.4000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
LOW / +1.4000000E+060 -1.2599000E+001 +7.4170000E+003 / !LOW-PRESSURE-LIMIT
TROE / +9.8000000E-001 +5.6000000E+001 +5.8000000E+002 +4.1640000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 3.000 / C2H4 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA
!___________________________________________________________________________________________________________
C2H2+C2H<=>C4H2+H +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H2+OH<=>H2C4O+H +6.6000000E+012 +0.0000000E+000 -4.1000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H2+OH<=>CO+C3H3 +2.5800000E+019 -2.4400000E+000 +3.0340000E+003 !\AUTHOR: !\ PROC COMB INST 31 185-193 (2007) !\COMMENT:
H2C4O+H<=>C2H2+HCCO +5.0000000E+013 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
H2C4O+OH<=>CH2CO+HCCO +1.0000000E+007 +2.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
!___________________________________________________________________________________________________________
C4H2+C2H<=>C6H2+H +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C4H2+C2H<=>C6H3 +4.5000000E+037 -7.6800000E+000 +7.1000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C4H2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \NC3H7CHO
!\MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED.
!\MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
!\\WARNING: MATTEO PELUCCHI CHEMISTRY SHOULD BE INCORPORATED HERE?
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
!NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
!NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
!NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
!NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
!NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT:
!NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
!NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT:
!NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
NC3H7CHO+O2<=>NC3H7CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO
NC3H7CHO+O<=>NC3H7CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO
NC3H7CHO+H<=>NC3H7CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO
NC3H7CHO+OH<=>NC3H7CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO
NC3H7CHO+HO2<=>NC3H7CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO
NC3H7CHO+CH3<=>NC3H7CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO
NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO
NC3H7CHO+OH<=>C3H6CHO-3+H2O +5.5200000E+002 +3.1200000E+000 -1.1760000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 +3.4400000E+012 +5.0000000E-002 +1.7880000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H +3.4400000E+012 +5.0000000E-002 +1.7880000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+OH<=>C3H6CHO-2+H2O +4.6800000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+OH<=>C3H6CHO-1+H2O +5.2800000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 +2.3790000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H +2.3790000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMP \A \N \EA
!___________________________________________________________________________________________________________
NC3H7CO<=>NC3H7+CO +1.0000000E+011 +0.0000000E+000 +9.6000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C2H5CHCO+H<=>C3H6CHO-3 +5.0000000E+012 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C2H3CHO+CH3<=>C3H6CHO-3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C3H6CHO-1<=>C2H4+CH2CHO +7.4000000E+011 +0.0000000E+000 +2.1970000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C2H5CHCO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C2H5CHCO+OH<=>NC3H7+CO2 +3.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C2H5CHCO+H<=>NC3H7+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C2H5CHCO+O<=>C3H6+CO2 +3.2000000E+012 +0.0000000E+000 -4.3700000E+002 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C2H5CHCO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \SC3H5CHO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
SC3H5CHO<=>C3H6+CO +3.9000000E+014 +0.0000000E+000 +6.9000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
SC3H5CO+H<=>SC3H5CHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
CH2CHCHCHO+H<=>SC3H5CHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: PITZ ESTIMATE !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
SC3H5CHO+OH<=>SC3H5CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:BILL ADDED !\COMMENT:
SC3H5CHO+HO2<=>SC3H5CO+H2O2 +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT:
SC3H5CHO+CH3<=>SC3H5CO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT:
SC3H5CHO+O<=>SC3H5CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT:
SC3H5CHO+O2<=>SC3H5CO+HO2 +4.0000000E+013 +0.0000000E+000 +3.7600000E+004 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT:
SC3H5CHO+H<=>SC3H5CO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT:
SC3H5CHO+C2H3<=>SC3H5CO+C2H4 +1.1100000E+000 +3.5000000E+000 +4.6820000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
SC3H5CHO+H<=>CH2CHCHCHO+H2 +1.7000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
SC3H5CHO+O<=>CH2CHCHCHO+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
SC3H5CHO+OH<=>CH2CHCHCHO+H2O +4.4600000E+006 +2.0720000E+000 +1.0510000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
SC3H5CHO+CH3<=>CH2CHCHCHO+CH4 +2.1000000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
SC3H5CHO+C2H3<=>CH2CHCHCHO+C2H4 +2.2100000E+000 +3.5000000E+000 +4.6820000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
SC3H5CHO+H<=>CH3+C2H3CHO +4.0000000E+021 -2.3900000E+000 +1.1180000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
SC3H5CHO+H<=>C3H6+HCO +4.0000000E+021 -2.3900000E+000 +1.1180000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C3H5-S+CO<=>SC3H5CO +5.0000000E+012 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT:
CH2CHCHCHO<=>C3H5-A+CO +6.1000000E+005 +9.2000000E-001 -1.1200000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED
CH2CHCHCHO+O2<=>C2H3CHO+HOCO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED
!===========================================================================================================
!\ENDSUBSPECIES: \SC3H5CHO
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \C4KET2-D3
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
!C4KET2-D3+OH<=>CH3CHO+CH3CO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+OH=>CH2CO+C2H3+H2O +5.1000000E+011 +0.0000000E+000 +1.1920000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+HO2=>CH2CHO+CH3CO+OH +6.0300000E+009 +0.0000000E+000 +7.9490000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+HO2=>CH2CO+C2H3+H2O2 +8.5000000E+012 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+CH3O2=>CH2CHO+CH3CO+CH3O +3.9700000E+011 +0.0000000E+000 +1.7050000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+CH3O2=>CH2CO+C2H3+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.7580000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C4KET2-D3
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \NC3H7CHO
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C2H5COCH3
!\MECHCOMMENTS: UB VERSION 2 MEK MODEL ADDED TO MECH15_44 (04-11-15). INCLUDES ALL ALL HIGH AND LOW TEMPERATURE OXIDATION PATHWAYS FOR MEK FROM PUBLICATIONS BELOW. THERMO FOR BUTANONE SPECIES ALSO UPDATED BASED ON WORK FROM VERSION1
!\MECHCOMMENTS: VERSION2:C. HEMKEN, U. BURKE, A. HEUFER, I. GRAF, L. RUWE, S. PARK, K. MOSHAMMER, N. HANSEN, B. YANG, T. BIERKANDT, S. J. TAYLOR, S. M. SARATHY, K. KOHSE-H諭NGHAUS Proc. Combust. Inst in press 2016, http://dx.doi.org/10.1016/j.proci.2016.06.082
!\MECHCOMMENTS: VERSION1:U. BURKE, K. A. HEUFER, J. BEECKMANN, H. PITSCH, Y. UYGUN, H. OLIVIER, W. KOPP, K. LEONHARD COMBUST. FLAME 168 (2016) 296-309, http://dx.doi.org/10.1016/j.combustflame.2016.03.001
!\MECHWARNINGS:
!------------------------------------------------------------------------------
!______________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!______________________________________________________________________________
!C2H5COCH3(+M)<=>CH3+C2H5CO(+M) 9.130E+018 -0.74 83600.0 !\AUTHOR:UB !\Z. Serinyel, G. Black, H.J. Curran, J.M. Simmie, Combust. Sci. Technol. 182 (4-6) (2010) 574-587. !\COMMENT:
!LOW/ 1.323E+103 -24.34 108030.0/
!TROE/ 8.8925E-02 2.0690E+02 9.9446E+09 1.7861E+09/
!C2H5COCH3(+M)<=>C2H5+CH3CO(+M) 1.560E+025 -2.45 80600.0 !\AUTHOR:UB!\Z. Serinyel, G. Black, H.J. Curran, J.M. Simmie, Combust. Sci. Technol. 182 (4-6) (2010) 574-587. !\COMMENT:
!LOW/ 2.261E+109 -26.07 108030.0/! increased by 50% !\COMMENT: IMPROVING AGREEMENT WITH STANFORD SHOCK TUBE PYROLYSIS
!TROE/ 9.1104E-01 1.0000E+03 2.0766E+02 5.0000E+09/
!C2H5COCH3(+M)<=>CH3+CH3COCH2(+M) 2.960E+022 -1.77 85700.0 !\AUTHOR:UB !\Z. Serinyel, G. Black, H.J. Curran, J.M. Simmie, Combust. Sci. Technol. 182 (4-6) (2010) 574-587. !\COMMENT:
!LOW/ 2.351E+099 -23.37 107870.0/
!TROE/ .1104E-01 1.0000E+03 2.0766E+02 5.0000E+09/
C2H5COCH3(+M)<=>C2H5+CH3CO(+M) 3.557E+027 -3.184 85748.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW/ 2.578E+079 -17.020 96875.4/!\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
TROE / 0.0002 910.7 22707.2 5635.5 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
C2H5COCH3(+M)<=>CH3+C2H5CO(+M) 3.362E+027 -3.360 88546.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW/ 1.175E+072 -15.361 90947.2/
TROE / 0.0760 702.0 74414.9 5069.8 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
C2H5COCH3(+M)<=>CH3+CH3COCH2(+M) 2.243E+024 -2.477 87646.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW/ 4.417E+069 -14.656 94755.7/
TROE / 0.1244 1057.9 1043025.4 6112.9 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
!______________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!______________________________________________________________________________
!CH2CH2COCH3+H<=>C2H5COCH3 1.000E+014 0.00 0.0 !\AUTHOR: UB !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: RADICAL ADDITION ESTIMATE
!CH3CHCOCH3+H <=>C2H5COCH3 1.000E+014 0.00 0.0 !\AUTHOR: UB !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: RADICAL ADDITION ESTIMATE
!C2H5COCH2+H <=>C2H5COCH3 1.000E+014 0.00 0.0 !\AUTHOR: UB !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: RADICAL ADDITION ESTIMATE
C2H5COCH3(+M)<=>C2H5COCH2+H(+M) 3.054E+016 -0.275 97579.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW/ 4.675E+031 -4.585 83404.6/
TROE / 0.6633 150283.2 3.2 1005.4 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
C2H5COCH3(+M)<=>CH3CHCOCH3+H(+M) 1.233E+014 0.389 91068.9 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW/ 7.480E+032 -5.104 70813.1/
TROE / 0.5000 1.2 1.2 1428.5 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
C2H5COCH3(+M)<=>CH2CH2COCH3+H(+M) 3.234E+013 0.706 99725.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW/ 4.022E+026 -3.093 85409.6/
TROE /0.0204 2246.7 1705.4 1073.0 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
C2H5COCH3+H<=>C2H5+CH3CHO 3.548E+012 -0.076 7920.7 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
C2H5COCH3+H<=>C2H5CHO+CH3 9.983E+010 0.349 9474.7 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+CH2CH2COCH3<=>C2H5+CH3CO 2.305E+062 -13.045 51107.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+CH2CH2COCH3<=>C2H5CO+CH3 3.989E+055 -11.189 45995.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+CH2CH2COCH3<=>CH3COCH2+CH3 5.192E+037 -6.321 30754.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+CH3CHCOCH3<=>C2H5+CH3CO 2.050E+033 -5.066 28491.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+CH3CHCOCH3<=>CH3COCH2+CH3 3.321E+036 -5.950 33125.9 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+CH3CHCOCH3<=>C2H5CO+CH3 1.228E+040 -6.908 35491.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+C2H5COCH2<=>C2H5+CH3CO 1.214E+053 -10.441 43861.4 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+C2H5COCH2<=>C2H5CO+CH3 1.214E+053 -10.445 44763.9 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+C2H5COCH2<=>CH3COCH2+CH3 4.403E+038 -6.517 32464.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!H+CH2CH2COCH3<=>C2H5+CH3CO 6.712E+027 -3.864 11710.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.797E+017 -1.005 1471.0 /
!PLOG / 0.010 1.171E+018 -1.228 2176.1 /
!PLOG / 0.100 3.073E+020 -1.884 4450.4 /
!PLOG / 1.000 6.712E+027 -3.864 11710.5 /
!PLOG / 10.000 1.473E+035 -5.791 20746.4 /
!PLOG / 100.000 2.305E+062 -13.045 51107.3 /
!H+CH2CH2COCH3<=>C2H5CO+CH3 1.607E+026 -3.406 11553.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.078E+016 -0.654 1715.7 /
!PLOG / 0.010 1.504E+017 -0.970 2654.1 /
!PLOG / 0.100 1.263E+019 -1.488 4548.3 /
!PLOG / 1.000 1.607E+026 -3.406 11553.2 /
!PLOG / 10.000 9.350E+033 -5.452 20860.3 /
!PLOG / 100.000 3.989E+055 -11.189 45995.8 /
!H+CH2CH2COCH3<=>CH3COCH2+CH3 8.160E+024 -3.054 11452.0 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 8.752E+014 -0.357 1849.3 /
!PLOG / 0.010 4.913E+015 -0.562 2500.9 /
!PLOG / 0.100 8.698E+017 -1.172 4606.1 /
!PLOG / 1.000 8.160E+024 -3.054 11452.0 /
!PLOG / 10.000 8.129E+032 -5.165 20915.9 /
!PLOG / 100.000 5.192E+037 -6.321 30754.2 /
!H+CH3CHCOCH3<=>C2H5+CH3CO 5.278E+031 -4.916 16950.9 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 8.589E+018 -1.507 3032.9 /
!PLOG / 0.010 2.451E+023 -2.723 6991.1 /
!PLOG / 0.100 2.658E+028 -4.077 12107.8 /
!PLOG / 1.000 5.278E+031 -4.916 16950.9 /
!PLOG / 10.000 3.325E+036 -6.120 24776.3 /
!PLOG / 100.000 2.050E+033 -5.066 28491.5 /
!H+CH3CHCOCH3<=>CH3COCH2+CH3 4.346E+028 -4.060 16742.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.590E+016 -0.732 3621.6 /
!PLOG / 0.010 1.558E+020 -1.823 7109.1 /
!PLOG / 0.100 1.211E+025 -3.143 11951.6 /
!PLOG / 1.000 4.346E+028 -4.060 16742.6 /
!PLOG / 10.000 3.080E+038 -6.654 28683.2 /
!PLOG / 100.000 3.321E+036 -5.950 33125.9 /
!H+CH3CHCOCH3<=>C2H5CO+CH3 1.250E+030 -4.457 16900.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 2.758E+017 -1.075 3381.8 /
!PLOG / 0.010 3.971E+021 -2.211 7048.1 /
!PLOG / 0.100 3.524E+026 -3.544 11995.3 /
!PLOG / 1.000 1.250E+030 -4.457 16900.2 /
!PLOG / 10.000 4.405E+039 -6.965 28667.2 /
!PLOG / 100.000 1.228E+040 -6.908 35491.8 /
!H+C2H5COCH2<=>C2H5+CH3CO 7.433E+032 -5.201 16341.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 3.548E+018 -1.332 2336.8 /
!PLOG / 0.010 5.972E+020 -1.943 4245.9 /
!PLOG / 0.100 2.133E+024 -2.903 7705.0 /
!PLOG / 1.000 7.433E+032 -5.201 16341.8 /
!PLOG / 10.000 2.242E+039 -6.882 25024.3 /
!PLOG / 100.000 1.214E+053 -10.441 43861.4 /
!H+C2H5COCH2<=>C2H5CO+CH3 1.103E+026 -3.362 10371.7 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.698E+017 -0.952 2617.2 /
!PLOG / 0.010 1.845E+019 -1.510 4363.5 /
!PLOG / 0.100 1.103E+026 -3.362 10371.7 /
!PLOG / 1.000 2.497E+031 -4.784 16335.5 /
!PLOG / 10.000 3.240E+044 -8.274 30920.4 /
!PLOG / 100.000 1.214E+053 -10.445 44763.9 /
!H+C2H5COCH2<=>CH3COCH2+CH3 8.836E+029 -4.389 16144.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.245E+016 -0.641 2795.5 /
!PLOG / 0.010 9.954E+017 -1.162 4426.9 /
!PLOG / 0.100 1.475E+021 -2.019 7505.6 /
!PLOG / 1.000 8.836E+029 -4.389 16144.8 /
!PLOG / 10.000 1.760E+035 -5.747 23742.0 /
!PLOG / 100.000 4.403E+038 -6.517 32464.3 /
!______________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!______________________________________________________________________________
C2H5COCH3+OH<=>CH2CH2COCH3+H2O 1.330E+000 3.810 -2899.3 !\AUTHOR: UB !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\COMMENT:
!C2H5COCH3+OH<=>CH2CH2COCH3+H2O 1.370E+007 1.813 868.4 !\AUTHOR: UB !\REF: R.SIVARAMAKRISHNAN, J.V.MICHAEL J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\COMMENT:
C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 1.854E-004 4.910 14081.0 !\AUTHOR: UB !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\COMMENT: A x 3
C2H5COCH3+O<=>CH2CH2COCH3+OH 5.650E+013 0.000 7850.0 !\AUTHOR: UB !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\COMMENT: JJB PENTANES MECHANISM
C2H5COCH3+H<=>CH2CH2COCH3+H2 7.347E+006 2.329 8780.9 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!C2H5COCH3+H<=>CH2CH2COCH3+H2 2.336E+006 2.501 8366.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.100E+013 0.000 52800.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT: JJB PENTANES MECH
!C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 4.520E-001 3.650 7154.0 !\AUTHOR: UB !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\COMMENT: JJB PENTANES MECH
!C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 6.639E+000 3.872 8831.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 1.081E+001 3.539 11228.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 6.639E+000 3.872 8831.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 1.500E+011 0.000 7000.0 !\AUTHOR: UB !\REF: SEEMS TO BE AN ESTIMATE FROM FRED DRYER. UNKNOWN SOURCE OR YEAR !\COMMENT: JJB PENTANES MECH
!C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 8.320E-001 3.970 18280.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: FROM DETAILED MODEL, INCREASED BY 20%
C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 1.866E-003 4.750 16233.2 !\AUTHOR: UB !\REF: CBS-QB3 CALCULATION BY PRAJACTA PARAB !\COMMENT:
C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+011 0.000 18000.0 !\AUTHOR: UB !\REF: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\COMMENTS: JJB PENTANES MECH
C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+010 0.000 13400.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT: JJB PENTANES MECH
C2H5COCH3+OH<=>CH3CHCOCH3+H2O 2.360E+002 3.150 -3050.4 !\AUTHOR: UB !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\COMMENT:
!C2H5COCH3+OH<=>CH3CHCOCH3+H2O 1.450E+013 0.000 4065.8 !\AUTHOR: UB !\REF: J.BADRA, A.E.ELWARDANY, A.FAROOQ, PHYS. CHEM. CHEM. PHYS. 2014, 16, 12183-12193 !\COMMENT:
!DUP
!C2H5COCH3+OH<=>CH3CHCOCH3+H2O 2.650E+011 0.000 -318.0 !\AUTHOR: UB !\REF: J.BADRA, A.E.ELWARDANY, A.FAROOQ, PHYS. CHEM. CHEM. PHYS. 2014, 16, 12183-12193 !\COMMENT:
!DUP
C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.526E-001 3.930 13390.0 !\AUTHOR: UB !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\COMMENT: A x 3
C2H5COCH3+O<=>CH3CHCOCH3+OH 2.160E+011 0.230 2970.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM SERINYEL
C2H5COCH3+H<=>CH3CHCOCH3+H2 1.988E+006 2.256 4083.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!C2H5COCH3+H<=>CH3CHCOCH3+H2 9.884E+004 2.789 4168.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
C2H5COCH3+O2<=>CH3CHCOCH3+HO2 3.030E+013 0.000 45900.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM SERINYEL
!C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 5.100E+001 3.280 5270.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM SERINYEL, INCREASED BY FACTOR OF 2
!C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 3.272E+000 3.788 6097.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 3.994E+000 3.420 6858.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 8.640E+011 0.000 4570.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM SERINYEL
!C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 6.190E+012 0.050 17900.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM SERINYEL, INCREASED BY 20%
C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 5.235E-005 4.904 9090.5 !\AUTHOR: UB !\REF: CBS-QB3 CALCULATION BY PRAJACTA PARAB !\COMMENT:
C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 4.500E+010 0.000 5600.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM SERINYEL
C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 4.500E+010 0.000 8600.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM SERINYEL
C2H5COCH3+OH<=>C2H5COCH2+H2O 3.990E+002 3.080 -943.9 !\AUTHOR: UB !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\COMMENT:
!C2H5COCH3+OH<=>C2H5COCH2+H2O 1.330E+011 0.000 544.5 !\AUTHOR: UB !\REF: J.BADRA, A.E.ELWARDANY, A.FAROOQ, PHYS. CHEM. CHEM. PHYS. 2014, 16, 12183-12193 !\COMMENT:
!DUP
!C2H5COCH3+OH<=>C2H5COCH2+H2O 1.660E+013 0.000 4966.0 !\AUTHOR: UB !\REF: J.BADRA, A.E.ELWARDANY, A.FAROOQ, PHYS. CHEM. CHEM. PHYS. 2014, 16, 12183-12193 !\COMMENT:
!DUP
C2H5COCH3+HO2<=>C2H5COCH2+H2O2 1.674E-002 4.320 16390.0 !\AUTHOR: UB !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\COMMENT: A x 3
C2H5COCH3+O<=>C2H5COCH2+OH 4.220E+013 0.000 5200.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
C2H5COCH3+H<=>C2H5COCH2+H2 1.205E+007 2.225 6937.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!C2H5COCH3+H<=>C2H5COCH2+H2 1.315E+005 2.877 7093.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
C2H5COCH3+O2<=>C2H5COCH2+HO2 3.000E+013 0.000 49800.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
!C2H5COCH3+CH3<=>C2H5COCH2+CH4 2.270E+000 3.460 5481.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
!C2H5COCH3+CH3<=>C2H5COCH2+CH4 2.600E+000 3.892 8229.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
C2H5COCH3+CH3<=>C2H5COCH2+CH4 6.108E+001 3.441 9356.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 4.500E+011 0.000 7000.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
!C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 1.832E+001 3.580 14810.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131, INCREASED BY 20%
C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.578E-006 5.446 13533.5 !\AUTHOR: UB !\REF: CBS-QB3 CALCULATION BY PRAJACTA PARAB !\COMMENT:
C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.000E+011 0.000 16800.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 7.500E+010 0.000 10400.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
!______________________________________________________________________________
!\REACTIONCLASS: \R_DECOMP \A \N \EA
!______________________________________________________________________________
!CH2CH2COCH3<=>C2H4+CH3CO 1.000E+014 0.000 18000.0 !\AUTHOR: !\REF: WARNING !\COMMENT:
!C4KET2-D3+H<=>CH3CHCOCH3 5.000E+012 0.000 1200.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT:
!CH3CHCO+CH3<=>CH3CHCOCH3 1.230E+011 0.000 7800.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT:
!C2H5COCH2<=>CH2CO+C2H5 1.000E+014 0.000 35000.0 !\AUTHOR: !\REF: WKM 19/ 04/ 2010 !\COMMENT:
!CH2CO+C2H5<=>C2H5COCH2 1.890E+003 2.670 6850.0 !\AUTHOR: UB !\REF: H.J. CURRAN, INT. J. CHEM. KINET. 38 (2006) 250-275
!C2H4+CH3CO<=>CH2CH2COCH3 1.280E+002 2.890 6728.4 !\AUTHOR: UB !\REF: L.K. HUYNH, A. VIOLI, J. ORG. CHEM. 73 (2008) 94-101
!CH3CHCO+CH3<=>CH3CHCOCH3 1.760E+004 2.480 6130.0 !\AUTHOR: UB !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2014) 265-286
!C2H5COCH2<=>CH2CO+C2H5 2.508E+011 0.668 36481.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
!CH2CH2COCH3<=>C2H4+CH3CO 1.115E+011 0.637 24685.4 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
!CH3CHCOCH3<=>CH3CHCO+CH3 2.459E+013 0.192 45940.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
CH2CH2COCH3<=>C2H4+CH3CO 3.662E+024 -3.460 30346.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH2CH2COCH3<=>H+C4KET2-D3 1.988E+029 -5.143 44676.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH2CH2COCH3<=>CH3+CH3CHCO 7.096E+012 -0.120 47951.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH2CH2COCH3<=>C2H5+CH2CO 8.691E+020 -2.733 46915.9 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCOCH3<=>CH3+CH3CHCO 1.556E+020 -1.826 49167.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCOCH3<=>H+C4KET2-D3 5.854E+017 -1.325 48325.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCOCH3<=>C2H4+CH3CO 4.754E+031 -5.273 60263.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCOCH3<=>C2H5+CH2CO 7.745E+017 -1.349 66341.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
C2H5COCH2<=>C2H5+CH2CO 4.190E+018 -1.600 38408.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
C2H5COCH2<=>CH3+CH3CHCO 1.083E+015 -0.503 61517.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
C2H5COCH2<=>C2H4+CH3CO 5.429E+027 -4.432 48814.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
C2H5COCH2<=>H+C4KET2-D3 1.274E+019 -2.164 53469.0 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!CH2CH2COCH3<=>C2H4+CH3CO 3.662E+024 -3.460 30346.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 2.459E+042 -10.313 30097.5 /
!PLOG / 0.010 2.445E+042 -9.942 31503.8 /
!PLOG / 0.010 1.010E+039 -8.555 31821.9 /
!PLOG / 1.000 9.996E+038 -8.208 33926.9 /
!PLOG / 10.000 3.825E+032 -6.019 32835.5 /
!PLOG / 25.000 7.306E+029 -5.128 32164.4 /
!PLOG / 50.000 2.181E+027 -4.326 31352.5 /
!PLOG / 100.000 3.662E+024 -3.460 30346.1 /
!CH2CH2COCH3<=>H+C4KET2-D3 1.988E+029 -5.143 44676.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 3.039E+003 0.704 32051.3 /
!PLOG / 0.010 2.066E+033 -8.308 40067.9 /
!PLOG / 0.010 1.105E+037 -8.954 40834.9 /
!PLOG / 1.000 1.142E+041 -9.554 44637.5 /
!PLOG / 10.000 1.396E+035 -7.253 44868.4 /
!PLOG / 25.000 2.617E+034 -6.864 45674.5 /
!PLOG / 50.000 2.877E+032 -6.172 45523.2 /
!PLOG / 100.000 1.988E+029 -5.143 44676.3 /
!CH2CH2COCH3<=>CH3+CH3CHCO 7.096E+012 -0.120 47951.3 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.583E+002 1.412 32436.8 /
!PLOG / 0.010 7.439E+004 0.987 34002.6 /
!PLOG / 0.010 3.461E+006 0.823 35613.5 /
!PLOG / 1.000 2.883E+012 -0.610 40272.5 /
!PLOG / 10.000 6.441E+011 -0.063 43433.5 /
!PLOG / 25.000 2.183E+014 -0.697 46225.8 /
!PLOG / 50.000 6.235E+014 -0.755 47692.3 /
!PLOG / 100.000 7.096E+012 -0.120 47951.3 /
!CH2CH2COCH3<=>C2H5+CH2CO 8.691E+020 -2.733 46915.9 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.535E+035 -8.549 37487.7 /
!PLOG / 0.010 1.522E+035 -8.171 39573.9 /
!PLOG / 0.010 1.456E+035 -7.810 42139.9 /
!PLOG / 1.000 1.838E+033 -6.901 44551.8 /
!PLOG / 10.000 1.206E+029 -5.354 46577.5 /
!PLOG / 25.000 1.622E+026 -4.410 46834.5 /
!PLOG / 50.000 2.150E+025 -4.070 47951.4 /
!PLOG / 100.000 8.691E+020 -2.733 46915.9 /
!CH3CHCOCH3<=>CH3+CH3CHCO 1.556E+020 -1.826 49167.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 9.251E+062 -15.606 62063.0 /
!PLOG / 0.010 1.105E+058 -13.773 62068.2 /
!PLOG / 0.010 6.787E+047 -10.439 59300.8 /
!PLOG / 1.000 2.223E+036 -6.810 55442.8 /
!PLOG / 10.000 1.520E+031 -5.150 53980.4 /
!PLOG / 25.000 1.689E+026 -3.648 51832.5 /
!PLOG / 50.000 1.090E+023 -2.683 50439.7 /
!PLOG / 100.000 1.556E+020 -1.826 49167.1 /
!CH3CHCOCH3<=>H+C4KET2-D3 5.854E+017 -1.325 48325.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 2.107E+056 -13.843 59248.6 /
!PLOG / 0.010 2.074E+056 -13.488 61476.3 /
!PLOG / 0.010 2.870E+041 -8.776 56458.1 /
!PLOG / 1.000 3.785E+037 -7.380 56579.1 /
!PLOG / 10.000 1.675E+029 -4.789 53356.2 /
!PLOG / 25.000 1.176E+024 -3.227 51115.1 /
!PLOG / 50.000 5.139E+020 -2.211 49640.5 /
!PLOG / 100.000 5.854E+017 -1.325 48325.2 /
!CH3CHCOCH3<=>C2H4+CH3CO 4.754E+031 -5.273 60263.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 2.365E+055 -13.578 55927.7 /
!PLOG / 0.010 2.314E+049 -11.505 55141.5 /
!PLOG / 0.010 6.722E+043 -9.600 54738.5 /
!PLOG / 1.000 5.881E+042 -9.025 57190.8 /
!PLOG / 10.000 8.418E+039 -7.922 59709.2 /
!PLOG / 25.000 5.986E+037 -7.183 60586.2 /
!PLOG / 50.000 4.259E+033 -5.912 59699.6 /
!PLOG / 100.000 4.754E+031 -5.273 60263.5 /
!CH3CHCOCH3<=>C2H5+CH2CO 7.745E+017 -1.349 66341.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.015E+061 -15.941 62094.0 /
!PLOG / 0.010 1.006E+061 -15.514 65940.6 /
!PLOG / 0.010 1.060E+054 -12.983 67489.6 /
!PLOG / 1.000 2.687E+050 -11.475 71486.2 /
!PLOG / 10.000 7.125E+050 -11.131 79262.1 /
!PLOG / 25.000 1.178E+047 -9.864 80428.9 /
!PLOG / 50.000 6.220E+032 -5.685 73662.9 /
!PLOG / 100.000 7.745E+017 -1.349 66341.6 /
!C2H5COCH2<=>C2H5+CH2CO 4.190E+018 -1.600 38408.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 4.614E+049 -12.051 45098.6 /
!PLOG / 0.010 1.712E+048 -11.238 46554.0 /
!PLOG / 0.010 5.876E+046 -10.463 48080.1 /
!PLOG / 1.000 1.441E+040 -8.235 46882.2 /
!PLOG / 10.000 1.696E+029 -4.824 42920.1 /
!PLOG / 25.000 3.863E+024 -3.408 40988.5 /
!PLOG / 50.000 2.605E+021 -2.445 39631.9 /
!PLOG / 100.000 4.190E+018 -1.600 38408.5 /
!C2H5COCH2<=>CH3+CH3CHCO 1.083E+015 -0.503 61517.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 1.567E+055 -14.527 55725.3 /
!PLOG / 0.010 1.546E+055 -14.048 59203.1 /
!PLOG / 0.010 1.501E+055 -13.540 63819.5 /
!PLOG / 1.000 3.447E+047 -10.743 66018.7 /
!PLOG / 10.000 6.919E+048 -10.595 74370.0 /
!PLOG / 25.000 4.216E+039 -7.754 72166.1 /
!PLOG / 50.000 1.612E+030 -4.933 68826.4 /
!PLOG / 100.000 1.083E+015 -0.503 61517.2 /
!C2H5COCH2<=>C2H4+CH3CO 5.429E+027 -4.432 48814.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 3.982E+052 -13.177 43336.9 /
!PLOG / 0.010 3.722E+052 -12.850 45779.4 /
!PLOG / 0.010 1.018E+050 -11.765 47636.3 /
!PLOG / 1.000 6.787E+045 -10.211 49368.4 /
!PLOG / 10.000 6.323E+042 -9.021 52442.6 /
!PLOG / 25.000 1.126E+038 -7.540 51768.4 /
!PLOG / 50.000 2.907E+033 -6.143 50659.9 /
!PLOG / 100.000 5.429E+027 -4.432 48814.2 /
!C2H5COCH2<=>H+C4KET2-D3 1.274E+019 -2.164 53469.0 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 3.794E+046 -12.238 50044.4 /
!PLOG / 0.010 3.762E+046 -11.800 51909.1 /
!PLOG / 0.010 3.706E+046 -11.355 54595.6 /
!PLOG / 1.000 3.307E+039 -8.830 54744.1 /
!PLOG / 10.000 1.351E+035 -7.132 57179.5 /
!PLOG / 25.000 5.500E+029 -5.420 56308.8 /
!PLOG / 50.000 7.544E+024 -3.914 55187.6 /
!PLOG / 100.000 1.274E+019 -2.164 53469.0 /
!______________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA
!______________________________________________________________________________
!CH2CH2COCH3<=>C2H5COCH2 3.800e+010 0.670 34100.0 !\AUTHOR: UB !\REF: K.P. SOMERS, MATHEU, D. M.; GREEN, W. H., JR.; GRENDA, J. M. INT. J. CHEM. KINET. 2003, 35, 95-119.
!CH3CHCOCH3<=>C2H5COCH2 3.800e+010 0.670 13000.0 !\AUTHOR: UB !\REF: K.P. SOMERS, MATHEU, D. M.; GREEN, W. H., JR.; GRENDA, J. M. INT. J. CHEM. KINET. 2003, 35, 95-119.
!CH3CHCOCH3<=>CH2CH2COCH3 3.560e+010 0.880 44700.0 !\AUTHOR: UB !\REF: K.P. SOMERS, MATHEU, D. M.; GREEN, W. H., JR.; GRENDA, J. M. INT. J. CHEM. KINET. 2003, 35, 95-119.
!C2H5COCH2<=>CH2CH2COCH3 1.748e+001 2.835 24994.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
!C2H5COCH2<=>CH3CHCOCH3 1.987e-004 4.500 33962.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
!CH3CHCOCH3<=>CH2CH2COCH3 2.177e+004 2.335 36044.0 !\AUTHOR: UB !\REF: W.A.KOPP, U.BURKE, M.DOENTGEN, L.C. KROEGER, H. MINWEGEN, K.A. HEUFER, K. LEONHARD, PROC. COMBUST. INST. SUBMITTED 2016 !\COMMENT: CURRENTLY UNDER CONSIDERATION FOR PUBLICATION
CH2CH2COCH3<=>CH3CHCOCH3 2.224E+027 -4.737 38049.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH2CH2COCH3<=>C2H5COCH2 7.447E+021 -3.434 30444.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
CH3CHCOCH3<=>C2H5COCH2 1.015E+034 -6.395 63971.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!CH2CH2COCH3<=>CH3CHCOCH3 2.224E+027 -4.737 38049.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 5.220E+047 -13.075 37603.9 /
!PLOG / 0.010 5.214E+047 -12.540 38319.1 /
!PLOG / 0.010 5.192E+047 -12.014 40133.7 /
!PLOG / 1.000 5.147E+047 -11.501 42840.1 /
!PLOG / 10.000 1.013E+040 -8.777 42042.9 /
!PLOG / 25.000 5.069E+035 -7.365 40963.7 /
!PLOG / 50.000 2.674E+032 -6.310 40001.6 /
!PLOG / 100.000 2.224E+027 -4.737 38049.2 /
!CH2CH2COCH3<=>C2H5COCH2 7.447E+021 -3.434 30444.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 5.507E+044 -11.911 31531.5 /
!PLOG / 0.010 5.471E+044 -11.517 33153.8 /
!PLOG / 0.010 5.424E+044 -11.120 35229.3 /
!PLOG / 1.000 2.762E+040 -9.465 35557.7 /
!PLOG / 10.000 3.347E+033 -7.098 34478.6 /
!PLOG / 25.000 1.607E+029 -5.720 33136.9 /
!PLOG / 50.000 3.813E+025 -4.584 31851.1 /
!PLOG / 100.000 7.447E+021 -3.434 30444.6 /
!CH3CHCOCH3<=>C2H5COCH2 1.015E+034 -6.395 63971.6 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 5.266E+050 -13.502 51996.3 /
!PLOG / 0.010 2.615E+055 -14.499 56557.2 /
!PLOG / 0.010 5.994E+042 -10.279 54099.8 /
!PLOG / 1.000 1.271E+048 -11.380 61205.1 /
!PLOG / 10.000 1.222E+048 -10.858 67143.5 /
!PLOG / 25.000 3.525E+043 -9.364 66790.8 /
!PLOG / 50.000 8.005E+040 -8.473 66914.6 /
!PLOG / 100.000 1.015E+034 -6.395 63971.6 /
!C2H5COCH2<=>C3H6CHO-1 8.840e+044 -9.263 38106.6 !\AUTHOR: UB !\REF: K.P. SOMERS, ESTIMATED THE SAME AS H45DE2O3J = H35DE2O1J (SIRJEAN&FOURNET SEE MECHANISM) !\COMMENT: INCLUDED IN ORDER TO CHECK IF IT HAS ANY EFFECT ON RADICAL FLUX, IS ALSO APART OF METHYL VINYL KETONE SUBMECH
!______________________________________________________________________________
!\REACTIONCLASS: \R+O2=E+HO2 \A \N \EA
!______________________________________________________________________________
!CH2CH2COCH3+O2<=>C4KET2-D3+HO2 2.140E+000 3.710 9322.0 !\AUTHOR: JB !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\COMMENT: PROPYL ANALOGY !\COMMENT: NOT INCLUDED IN PREVIOUS BUTANONE MECHANISM
CH2CH2COCH3+O2<=>C4KET2-D3+HO2 2.630E+000 3.460 1481.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS !\COMMENT: ORIGINALLY ADAPTED FROM GOLDSMITH ET AL., J.PHYS.CHEM.A, 116(2012)3325-3346 10ATM
!CH3CHCOCH3+O2<=>C4KET2-D3+HO2 5.350E-001 3.710 9322.0 !\AUTHOR: JB !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\COMMENT: PROPYL ANALOGY !\COMMENT: NOT INCLUDED IN PREVIOUS BUTANONE MECHANISM
CH3CHCOCH3+O2<=>C4KET2-D3+HO2 3.864E-007 4.152 4221.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
DUP
CH3CHCOCH3+O2<=>C4KET2-D3+HO2 1.504E-002 3.976 13140.8
DUP
!______________________________________________________________________________
!______________________________________________________________________________
!______________________________________________________________________________
!______________________________________________________________________________
!______________________________________________________________________________
!\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA
!______________________________________________________________________________
HCOCO<=>HCO+CO 1.000e+011 0.000 9600.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH3COCO<=>CH3CO+CO 1.000e+011 0.000 9600.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
HCOCH2CO<=>CH2CHO+CO 1.000e+011 0.000 9600.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH2CO+HCO<=>CH2COCHO 5.000e+010 0.000 3457.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH3COCHO+OH<=>CH3COCO+H2O 3.370E+012 0.000 -619.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH3COCHO+HO2<=>CH3COCO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH3COCHO+O2<=>CH3COCO+HO2 3.010E+013 0.000 39150.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH3COCHO+O<=>CH3COCO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH3COCHO+H<=>CH3COCO+H2 2.370E+013 0.000 3642.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
CH3COCHO+CH3<=>CH3COCO+CH4 7.080E-004 4.580 1966.0 !\AUTHOR: UB !\REF: WARNING NO REFERENCE !\COMMENT:
!------------------------------------------------------------------------------
!\ENDSUBMECH: \C2H5COCH3
!------------------------------------------------------------------------------
!==============================================================================
!\SUBSPECIES: \C4KET2-D3
!\COMMENT: ADOPTED FROM THE ALKYLFURANS MECHANISM, K.P.SOMERS, J.M.SIMMIE, H.J.CURRAN, W.K.METCALFE, PHYS. CHEM. CHEM. PHYS. 16(11) 2014 5349-5367
!==============================================================================
!______________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!\MECHCOMMENT: ADOPTED FROM, K.P.SOMERS, J.M.SIMMIE, F.GILLESPIE, U.BURKE, J.CONNOLLY, W.K.METCALFE, F.BATTIN-LECLERC, P.DIRRENBERGER, O.HERBINET, P.-A.GLAUDE, H.J.CURRAN, PROC. COMBUST. INST. 34 (2013) 225-232
!\MECHCOMMENT: INCORPORATED THE CALCULATIONS FROM S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYELM, P. DAGAUT, PROC. COMBUST. INST. IN PRESS 2016 http://dx.doi.org/10.1016/j.proci.2016.05.022
!______________________________________________________________________________
C4KET2-D3(+M)<=>CH3CO+C2H3(+M) 2.576E+022 -1.732 92775.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW / 4.308E+063 -12.945 101635.8 /
TROE / 0.2482 5701.5 36.0 10539.3 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
C4KET2-D3(+M)<=>C2H3CO+CH3(+M) 14.863E+020 -1.176 84070.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW / 1.575E+073 -15.321 93700.1 /
TROE / 0.3173 926.7 39.5 6631.0 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
C4KET2-D3(+M)<=>C4KET2-D3-R1+H(+M) 3.516E+018 -0.854 99383.8 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW / 3.160E+039 -6.686 93378.5 /
TROE / 0.3472 0.7 20.8 139.2 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
!______________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!______________________________________________________________________________
!!** abstractions from methyl group
C4KET2-D3+H<=>C4KET2-D3-R1+H2 4.900e+005 2.430 5160.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
!C4KET2-D3+OH<=>C4KET2-D3-R1+H2O 1.250e+005 2.480 445.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2, X2
C4KET2-D3+OH<=>C4KET2-D3-R1+H2O 1.330e+011 0.000 544.5 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
DUP
C4KET2-D3+OH<=>C4KET2-D3-R1+H2O 1.660e+013 0.000 4966.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
DUP
C4KET2-D3+O<=>C4KET2-D3-R1+OH 2.565e+011 0.210 4890.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
C4KET2-D3+CH3<=>C4KET2-D3-R1+CH4 1.980e+011 0.000 9784.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
C4KET2-D3+O2<=>C4KET2-D3-R1+HO2 3.015e+013 0.000 48500.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
C4KET2-D3+HO2<=>C4KET2-D3-R1+H2O2 8.500e+012 0.000 20460.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
C4KET2-D3+CH3O2<=>C4KET2-D3-R1+CH3O2H 2.833e+012 0.000 20460.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO ACETONE / 2
!!** abstractions from primary vinyl group
C4KET2-D3+H<=>C4KET2-D3-R4+H2 2.535E+007 1.930 12950.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO CH4+R/2
C4KET2-D3+OH<=>C4KET2-D3-R4+H2O 9.000E+005 2.000 2500.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO CH4+R/2
C4KET2-D3+CH3<=>C4KET2-D3-R4+CH4 3.310E+000 3.700 9500.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO CH4+R/2
C4KET2-D3+O2<=>C4KET2-D3-R4+HO2 2.000E+013 0.000 63200.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO CH4+R/2
C4KET2-D3+CH3O<=>C4KET2-D3-R4+CH3OH 6.000E+010 0.000 6750.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO CH4+R/2
C4KET2-D3+HO2<=>C4KET2-D3-R4+H2O2 1.800E+004 2.500 27620.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO CH4+R/2
C4KET2-D3+CH3O2<=>C4KET2-D3-R4+CH3O2H 0.600E+004 2.500 27620.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ANALOGY TO CH4+R/2
!!** abstractions from secondary vinyl group
C4KET2-D3+HO2<=>C4KET2-D3-R3+H2O2 9.000E+003 2.500 23590.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+CH3O2<=>C4KET2-D3-R3+CH3O2H 9.000E+003 2.500 23590.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+H<=>C4KET2-D3-R3+H2 3.330e+005 2.500 9240.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+O<=>C4KET2-D3-R3+OH 3.750e+006 1.900 3740.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+OH<=>C4KET2-D3-R3+H2O 1.550e+006 2.000 430.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+CH3<=>C4KET2-D3-R3+CH4 5.000e+013 0.000 19800.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+C2H3<=>C4KET2-D3-R3+C2H4 1.250e+013 0.000 19800.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+C3H3<=>C4KET2-D3-R3+C3H4-A 2.500e+012 0.000 19500.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
C4KET2-D3+C3H5-A<=>C4KET2-D3-R3+C3H6 2.500e+012 0.000 19500.0 !\AUTHOR: KPS !\REF: K.P SOMERS, ANALOGY TO 1,3-BUTADIENE / 2
!______________________________________________________________________________
!\REACTIONCLASS: \R_DECOMP \A \N \EA
!______________________________________________________________________________
!!** radical isomerizations and decompositions
C4KET2-D3-R3<=>C4KET2-D3-R1 3.800e+010 0.670 34100.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, MATHEU, D. M.; GREEN, W. H., JR.; GRENDA, J. M. INT. J. CHEM. KINET. 2003, 35, 95-119.
C4KET2-D3-R4<=>C4KET2-D3-R1 3.800e+010 0.670 13000.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, MATHEU, D. M.; GREEN, W. H., JR.; GRENDA, J. M. INT. J. CHEM. KINET. 2003, 35, 95-119.
C4KET2-D3-R3<=>C4KET2-D3-R4 3.560e+010 0.880 44700.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, MATHEU, D. M.; GREEN, W. H., JR.; GRENDA, J. M. INT. J. CHEM. KINET. 2003, 35, 95-119.
C4KET2-D3-R1<=>CH2CHCH2CO 8.840e+044 -9.263 38106.6 !\AUTHOR: KPS !\REF: K.P. SOMERS, ESTIMATED THE SAME AS H45DE2O3J = H35DE2O1J (SIRJEAN&FOURNET SEE MECHANISM)
!!** RADICAL DECOMPOSITION
!C2H3+CH2CO<=>C4KET2-D3-R1 1.890E+003 2.670 6850.0 !\AUTHOR: UB !\REF: H.J. CURRAN, INT. J. CHEM. KINET. 38 (2006) 250-275 !\COMMENT: ANALOGY TO 2-BUTANONE-1-YL RADICAL BETA SCISSION
C4KET2-D3-R1(+M)<=>C2H3+CH2CO(+M) 4.868E+014 -0.078 48621.5 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
LOW / 5.956E+032 -4.613 37873.3 /
TROE / 0.0505 808.7 4029.9 6198.3 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
H+C4KET2-D3-R1<=>C2H3CO+CH3 4.486E+029 -3.967 21521.7 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 2.874E+015 -0.333 669.4 /
!PLOG / 0.010 1.548E+017 -0.810 2077.5 /
!PLOG / 0.100 3.376E+021 -1.998 5867.6 /
!PLOG / 1.000 3.188E+026 -3.329 11122.1 /
!PLOG / 10.000 2.695E+028 -3.768 15586.8 /
!PLOG / 100.000 4.486E+029 -3.967 21521.7 /
H+C4KET2-D3-R1<=>C2H3+CH3CO 5.327E+028 -3.921 24706.4 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 2.146E+012 0.355 3320.0 /
!PLOG / 0.010 2.347E+012 0.346 3406.1 /
!PLOG / 0.100 2.294E+014 -0.197 5189.5 /
!PLOG / 1.000 5.900E+020 -1.937 11196.0 /
!PLOG / 10.000 3.142E+026 -3.442 18155.7 /
!PLOG / 100.000 5.327E+028 -3.921 24706.4 /
!C4KET2-D3-R1+HO2<=>C2H3COCH2O2H 1.661E+37 -8.642 3228.0
!PLOG / 0.001 3.328E+27 -5.677 15241.1 /
!PLOG / 0.010 2.206E+31 -6.360 20054.4 /
!PLOG / 0.100 1.130E+33 -7.974 1029.9 /
!PLOG / 1.000 1.661E+37 -8.642 3228.0 /
!PLOG / 10.000 2.132E+50 -11.983 11723.1 /
!PLOG / 50.000 3.195E+44 -9.896 11270.6 /
!PLOG / 100.000 7.567E+38 -8.106 9408.5 /
!C4KET2-D3-R1+HO2<=>C2H3COCH2O+OH 7.770E+17 -1.520 2379.2
!PLOG / 0.001 3.107E+16 -1.154 980.9 /
!PLOG / 0.010 3.108E+16 -1.154 981.0 /
!PLOG / 0.100 3.540E+16 -1.170 1024.9 /
!PLOG / 1.000 6.672E+17 -1.522 2049.4 /
!PLOG / 10.000 1.575E+22 -2.716 5972.3 /
!PLOG / 50.000 3.635E+26 -3.890 10528.3 /
!PLOG / 100.000 3.182E+27 -4.123 12175.5 /
!______________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!______________________________________________________________________________
!C4KET2-D3+OH<=>CH3CHO+CH3CO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+OH=>CH2CO+C2H3+H2O 5.100E+011 0.000 1192.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+HO2=>CH2CHO+CH3CO+OH 6.030E+009 0.000 7949.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+HO2=>CH2CO+C2H3+H2O2 8.500E+012 0.000 20460.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!C4KET2-D3+HO2<=>Q3OOH4 1.130E+019 -1.680 23587.0 !\AUTHOR: UB !\REF: S.M. BURKE, W.K. METCALFE, O. HERBINET, F. BATTIN-LECLERC, F.M. HAAS, J. SANTNER, F.L. DRYER, H.J. CURRAN, COMBUST. FLAME (2014) 161(11) 2765?784.
!C4KET2-D3+HO2<=>Q4OOH3 3.750E+023 -3.680 17965.0 !\AUTHOR: UB !\REF: S.M. BURKE, W.K. METCALFE, O. HERBINET, F. BATTIN-LECLERC, F.M. HAAS, J. SANTNER, F.L. DRYER, H.J. CURRAN, COMBUST. FLAME (2014) 161(11) 2765?784.
C4KET2-D3+CH3O2=>CH2CHO+CH3CO+CH3O 3.970E+011 0.000 17050.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C4KET2-D3+CH3O2=>CH2CO+C2H3+CH3O2H 3.010E+012 0.000 17580.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
C4KET2-D3+CH3<=>C3H6+CH3CO 2.496E+025 -3.774 25904.0 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.010 1.580E+008 0.924 9626.0 /
!PLOG / 0.100 1.355E+009 0.663 10317.0 /
!PLOG / 1.000 8.449E+012 -0.396 13232.0 /
!PLOG / 10.000 4.694E+020 -2.539 19711.0 /
!PLOG / 50.000 1.463E+025 -3.744 24625.0 /
!PLOG / 100.000 2.496E+025 -3.774 25904.0 /
!C4KET2-D3+H<=>CH2CH2COCH3 7.500e+011 0.510 2620.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ESTIMATE, H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?75.
!C4KET2-D3+H<=>CH3CHCOCH3 4.240e+011 0.510 1230.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ESTIMATE, H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?75.
!C4KET2-D3+H<=>B3E2OJ 2.000e+012 0.000 7270.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ESTIMATE, H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?75.
!C2H3+CH3CHO<=>B3E2OJ 3.330e+010 0.000 6397.0 !\AUTHOR: KPS !\REF: K.P. SOMERS, ESTIMATE, H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?75.
H+C4KET2-D3<=>C2H4+CH3CO 1.031E+018 -1.013 14229.1 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 6.541E+010 0.830 4226.5 /
!PLOG / 0.010 6.541E+010 0.830 4228.3 /
!PLOG / 0.010 2.905E+011 0.646 4660.0 /
!PLOG / 1.000 2.674E+015 -0.472 7481.0 /
!PLOG / 10.000 1.260E+021 -2.026 12593.5 /
!PLOG / 25.000 3.333E+021 -2.099 14051.3 /
!PLOG / 50.000 2.806E+020 -1.750 14498.4 /
!PLOG / 100.000 1.031E+018 -1.013 14229.1 /
H+C4KET2-D3<=>CH3+CH3CHCO 1.149E+000 4.481 13699.2 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.001 4.689E+023 -2.778 11544.0 /
!PLOG / 0.010 6.211E+029 -4.467 16728.2 /
!PLOG / 0.010 5.650E+033 -5.488 21733.8 /
!PLOG / 1.000 4.060E+033 -5.289 25632.4 /
!PLOG / 10.000 4.943E+022 -2.012 23813.6 /
!PLOG / 25.000 3.065E+013 0.651 19878.3 /
!PLOG / 50.000 3.734E+006 2.633 16760.0 /
!PLOG / 100.000 1.149E+000 4.481 13699.2 /
!C4KET2-D3+OH<=>C2H3OH+CH3CO 8.190E+002 2.840 10481.0 !\AUTHOR: KPS !\REF: ANALOGY TO PROPENE, S.M. BURKE, W.K. METCALFE, O. HERBINET, F. BATTIN-LECLERC, F.M. HAAS, J. SANTNER, F.L. DRYER, H.J. CURRAN, COMBUST. FLAME (2014) 161(11) 2765?784.
C4KET2-D3+OH<=>CH3CHO+CH3CO 4.119E+024 -3.285 13062.0 !\AUTHOR: UB !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!PLOG / 0.010 4.740E+008 1.107 -738.0 /
!PLOG / 0.100 1.891E+009 0.937 -331.0 /
!PLOG / 1.000 7.654E+011 0.204 1574.0 /
!PLOG / 10.000 6.684E+017 -1.444 6375.0 /
!PLOG / 50.000 7.347E+022 -2.820 11081.0 /
!PLOG / 100.000 4.119E+024 -3.285 13062.0 /
CH2CHCHCO+H<=>CH2CHCH2CO 2.500e+011 0.510 2620.0 !\AUTHOR: KPS !\REF: !\COMMENT: INTERNAL H ADDITION TO PROPENE
C2H3+CH2CO <=>CH2CHCH2CO 3.000E+009 0.980 2437.0 !\AUTHOR: KPS !\REF: !\COMMENT: C2H2+HCCO = CHCHCHCO FROM FURAN MECH
C3H5-A+CO <=>CH2CHCH2CO 1.510E+011 0.000 4810.0 !\AUTHOR: KPS !\REF: WARNING NO REFERENCE !\COMMENT:
!
CH2CHCHCO(+M) = HCCO+C2H3(+M) 3.800e+021 -1.570 106000.0 !\AUTHOR: KPS !\REF: !\COMMENT: REV:5e+12 0.0 0.0
LOW / 1.443E+086 -18.910 124750.0/
TROE / 2.9759E-01 2.8438E+01 1.3506E+03 6.9691E+03 /
!______________________________________________________________________________
!\REACTIONCLASS: \R_O2 \A \N \EA
!______________________________________________________________________________
C4KET2-D3-R4+O2=>CH3CO+2HCO 1.330e+016 -1.080 2751.3 !\AUTHOR: KPS !\REF: !\COMMENT: K.P. SOMERS, ANALOGY TO C2H3+O2
C4KET2-D3-R1+HO2=>CH2O+OH+C2H3CO 1.000E+013 0.000 0.0 !\AUTHOR: KPS !\REF: !\COMMENT: K.P. SOMERS, ANALOGY TO C2H3+O2
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C2H5COCH3
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_KINETICS_MODULE: \C4
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \C5
!\MODCOMMENTS:
!\MODWARNINGS: KPS, 22/07/2015. WHEN COMBINING JBs PENTANE MECAHNISMS WITH CWs IC4H8 MECHANISMS I NOTICED THAT BOTH AUTHORS APPEAR TO HAVE UNIQUE AND DUPLICATE
!\MODWARNINGS: CHEMICAL KINETICS FOR THE SPECIES "\AC5H10". THEREFORE, I HAVE SEPERATED THE C5 ALKENES/DIENES
!\MODWARNINGS: AC5H10\BC5H10\CC5H10\B13DE2M INTO SEPERATE SUBMECHANISMS. I HAVE ALSO MOVED JBs AC5H10 KINETICS INTO CWs AC5H10 MECHANISM
!\MODWARNINGS: PLEASE SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" TO FIND THIS.
!\MODWARNINGS: THERE ARE ALSO OTHER REASONS WHY I HAVE DONE THIS RELATED TO THE FACT
!\MODWARNINGS: RELATING TO THE FACT THAT THESE ISOMERS COULD BE IMPORTANT FOR GASOLINE SURROGATES AS THEY ARE REQUIRED TO ACCURATELY PREDICT
!\MODWARNINGS: THE DISTILLATION CURVE (HOW MUCH FUEL HAS EVAPORATED AT A GIVEN TEMPERATURE) OF REAL FUELS.
!\MODWARNINGS: FOR THIS REASON, IT IS LIKELY THAT A REAL GASOLINE SURROGATE NEEDS AT LEAST:
!\MODWARNINGS: HEPTANE/OCTANE/TOLUENE/IC4H8/C5H10/C2H5OH AND DI-ISOBUTYLENE MECHANISMS TO PREDICT BOTH THE EVAPORATION AND CHEMICAL KINETICS
!\MODWARNINGS: OF REAL FUELS.
!\MODWARNINGS: KPS, 22/07/2015. SOME REACTIONS HAVE BEEN INCORPORATED INTO THIS MECHANISM FROM KWs C6/C7 MECHANISM. THERE ARE SOME "FLOATING" SPECIES AND REACTIONS IN C5/C6/C7 ALKANES.
!\MODWARNINGS: MODELLERS NEED TO DISCUSS.
!\MODWARNINGS: SPECIES "C5H81-3" IS 1,3-PENTADIENE. THIS SPECIES IS ALREADY IN AROMATIC MECAHNISM. MODELLERS NEED TO DISCUSS.
!\MODWARNINGS: JB, 06/10/2015. 2- AND 3-PENTANONE SUBMECHANISMS INCLUDED.
!\MODSUBMECHS:
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \NC5H12
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA
!___________________________________________________________________________________________________________
!\\WARNING: KPS, NEED TO DISCUSS THESE SPECIES AND REACTIONS WITH JB
C5H81-3+OH<=>CH2O+C4H71-3 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT:
C5H81-3+OH<=>C2H3CHO+C2H5 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT:
C5H81-3+OH<=>CH3CHO+C3H5-S +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT:
C4H7O1-4<=>CH2O+C3H5-A +1.3260000E+021 -2.3490000E+000 +2.5084000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT:
!16_03 !C4H8-1+OH<=>SC4H8OH-1 6.534E+015 -1.240 -71.0 !\AUTHOR: JB !\REF: J. ZADOR, A. W. JASPER, J. A. MILLER, PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053 !\COMMENT: FIRST HPL TERM IN HIGH T FIT FOR HYDROXYL ADDITION TO PROP
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \NC5H12
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C5H10-1\C5H10-2
!\MECHCOMMENTS: KPS, 22/07/2015 THERE SEVERAL REASONS WHY I HAVE ADDED THE C5-ENES AS SUBMECHANISMS
!\MECHCOMMENTS: 1) SO THEY CAN BE EASILY RECOGNISED/SEPERATED FROM OXIDATION PATHWAYS
!\MECHCOMMENTS: 2. THEY ARE COMPONENTS OF GASOLINES AND GOOD MODEL COMPONENTS FOR GASOLINE SURROGATES, AND SO UPDATING THEIR CHEMISTRY WITH MORE DETAIL BASED ON
!\MECHCOMMENTS: CWs IC4H8 MECHANISM COULD BE WORTHWILE, AS THEY ARE REQUIRED TO ACCURATELY MODEL THE DISTILLATION CURVE OF A REAL FUEL AND CAN BE USED AS
!\MECHCOMMENTS: SENSITIVITY INDUCING COMPONENT AS THEIR RON IS NOT EQUAL MON. 1-PENTENE IS ALSO A GOOD CANDIDATE FOR SURROGATE FUELS.
!\MECHWARNINGS: KPS, 22/07/215 JB HAD PATHWAYS FORMING AC5H10 AND ITs DERIVATIVES IN HIS PENTANE MECHANISM
!\MECHWARNINGS: THE SPECIES AC5H9-A2 APPEARS TO HAVE 4 REACTIONS IN JBs PENTANES BUT NO FORMATION PATHWAYS.
!\MECHWARNINGS: CWZ APPEARS TO HAVE MUCH MORE DETAILED CHEMISTRY FOR AC5H10 SO WE NEED TO DISCUSS C5H10 ISOMERS AS SEPERATE SUBMECHANISMS
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \E_UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C5H10-1<=>C2H5+C3H5-A +9.8640000E+021 -2.0860000E+000 +7.5060000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!ANALOGY WITH C3H5-A+CH3
C4H71-3+CH3(+M)<=>C5H10-2(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: !\COMMENTS:
LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
!\SITE: \PRIMARY
C5H10-1+O2<=>C5H91-5+HO2 +3.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+O<=>C5H91-5+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+H<=>C5H91-5+H2 +6.6500000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+OH<=>C5H91-5+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+HO2<=>C5H91-5+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3<=>C5H91-5+CH4 +4.5210000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3O<=>C5H91-5+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3O2<=>C5H91-5+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+O2<=>C5H92-5+HO2 +3.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+O<=>C5H92-5+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+H<=>C5H92-5+H2 +6.6510000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+OH<=>C5H92-5+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+HO2<=>C5H92-5+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3<=>C5H92-5+CH4 +4.5210000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3O<=>C5H92-5+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3O2<=>C5H92-5+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!\SITE: \SECONDARY
C5H10-1+O2<=>C5H91-4+HO2 +2.0000000E+013 +0.0000000E+000 +4.9640000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+O<=>C5H91-4+OH +5.5100000E+005 +2.4500000E+000 +2.8300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+H<=>C5H91-4+H2 +1.3000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+OH<=>C5H91-4+H2O +4.6700000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+HO2<=>C5H91-4+H2O2 +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3<=>C5H91-4+CH4 +1.5100000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3O<=>C5H91-4+CH3OH +1.4500000E+011 +0.0000000E+000 +4.5710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3O2<=>C5H91-4+CH3O2H +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!\SITE: \ALLYLIC_PRIMARY
C5H10-2+O2<=>C5H91-3+HO2 +3.3000000E+012 +0.0000000E+000 +3.9900000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+O<=>C5H91-3+OH +4.4100000E+005 +2.4200000E+000 +3.1500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+H<=>C5H91-3+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+OH<=>C5H91-3+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+HO2<=>C5H91-3+H2O2 +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3<=>C5H91-3+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3O<=>C5H91-3+CH3OH +9.0000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3O2<=>C5H91-3+CH3O2H +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!\SITE: \ALLYLIC_SECONDARY
C5H10-1+O2<=>C5H91-3+HO2 +2.2000000E+012 +0.0000000E+000 +3.7220000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+O<=>C5H91-3+OH +6.6000000E+005 +2.4300000E+000 +1.2100000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+H<=>C5H91-3+H2 +3.3760000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+OH<=>C5H91-3+H2O +2.7640000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+HO2<=>C5H91-3+H2O2 +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3<=>C5H91-3+CH4 +3.6900000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3O<=>C5H91-3+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-1+CH3O2<=>C5H91-3+CH3O2H +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+O2<=>C5H92-4+HO2 +2.2000000E+012 +0.0000000E+000 +3.7220000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+O<=>C5H92-4+OH +9.9000000E+005 +2.4300000E+000 +1.2100000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+H<=>C5H92-4+H2 +3.3760000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+OH<=>C5H92-4+H2O +2.7640000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+HO2<=>C5H92-4+H2O2 +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3<=>C5H92-4+CH4 +3.6900000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3O<=>C5H92-4+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H10-2+CH3O2<=>C5H92-4+CH3O2H +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \E_RADICAL_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C4H6+CH3<=>C5H91-3 +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H81-3+H<=>C5H91-3 +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C3H6+C2H3<=>C5H91-4 +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C2H4+C3H5-A<=>C5H91-5 +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H81-3+H<=>C5H92-4 +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C2H4+C3H5-S<=>C5H92-5 +2.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C5H9O1-3+OH<=>C5H91-3+HO2 +6.0880000E+015 -1.0700000E+000 +1.5720000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O1-3+CH3O<=>C5H91-3+CH3O2 +5.9460000E+017 -1.6500000E+000 +2.0480000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O1-3+C2H5O<=>C5H91-3+C2H5O2 +3.8930000E+014 -7.2000000E-001 +1.8330000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O2-4+OH<=>C5H92-4+HO2 +7.0270000E+015 -1.2400000E+000 +1.5890000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O2-4+CH3O<=>C5H92-4+CH3O2 +6.8630000E+017 -1.8200000E+000 +2.0650000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O2-4+C2H5O<=>C5H92-4+C2H5O2 +4.4930000E+014 -8.9000000E-001 +1.8490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
C5H9O1-3<=>C2H3CHO+C2H5 +3.1310000E+019 -1.8500000E+000 +1.0670000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O1-3<=>C2H5CHO+C2H3 +1.4170000E+018 -1.5600000E+000 +2.3340000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O2-4<=>SC3H5CHO+CH3 +5.9830000E+015 -1.1300000E+000 +9.9410000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
C5H9O2-4<=>CH3CHO+C3H5-S +1.0730000E+022 -2.6600000E+000 +2.9650000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C5H10-1\C5H10-2
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CC5H10\BC5H10
!\MECHCOMMENTS:
!\MECHWARNINGS: KPS, 22/07/2015 REACTION CLASS \E_RADICAL_BETA_SCISSION IS EMPTY
!\MECHWARNINGS: KPS, 22/07/2015 WHEN COMBINING JBs PENTANE WITH CWs ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS
!\MECHWARNINGS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED
!\MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSES MEANING THAT SOME REACTIONS
!\MECHWARNINGS: HAVE BEEN REMOVED FROM THIS SUBMECHANISM. EACH RATE CONSTANT IS COMMENTED
!\MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED.
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \E_UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
BC5H10<=>C4H72-2+CH3 +1.2170000E+023 -1.9260000E+000 +1.0140000E+005 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10<=>IC4H7+CH3 +2.6100000E+019 -1.0170000E+000 +7.9020000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!ANALOGY WITH C3H5-A+CH3
C4H71-3+CH3(+M)<=>CC5H10(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: !\COMMENTS:
LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
!\SITE: \PRIMARY
CC5H10+H<=>CC5H9-A+H2 +3.9000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+OH<=>CC5H9-A+H2O +1.4000000E+008 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+HO2<=>CC5H9-A+H2O2 +2.8920000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+CH3<=>CC5H9-A+CH4 +4.5300000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+CH3O<=>CC5H9-A+CH3OH +4.3500000E+011 +0.0000000E+000 +4.5710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+CH3O2<=>CC5H9-A+CH3O2H +2.8920000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!\SITE: \ALLYLIC_PRIMARY
BC5H10+H<=>AC5H9-C+H2 +3.4600000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+H<=>CC5H9-B+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+OH<=>AC5H9-C+H2O +6.2400000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+OH<=>CC5H9-B+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+HO2<=>AC5H9-C+H2O2 +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+HO2<=>CC5H9-B+H2O2 +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+CH3<=>AC5H9-C+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+CH3<=>CC5H9-B+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+CH3O<=>AC5H9-C+CH3OH +1.8000000E+002 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+CH3O<=>CC5H9-B+CH3OH +9.0000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+CH3O2<=>AC5H9-C+CH3O2H +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
BC5H10+CH3O2<=>CC5H9-B+CH3O2H +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!\SITE: \ALLYLIC_TERTIARY
CC5H10+H<=>CC5H9-B+H2 +2.6500000E+006 +2.2000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+OH<=>CC5H9-B+H2O +6.1400000E+002 +3.2000000E+000 -3.5000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+HO2<=>CC5H9-B+H2O2 +1.8100000E+003 +2.5000000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+CH3<=>CC5H9-B+CH4 +4.6130000E+000 +3.1000000E+000 +2.3300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+CH3O<=>CC5H9-B+CH3OH +1.0000000E+001 +2.8500000E+000 +5.2310000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+CH3O2<=>CC5H9-B+CH3O2H +1.8100000E+003 +2.5000000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \WADDINGTON \A \N \EA
!___________________________________________________________________________________________________________
BC5H10+OH<=>IC3H7+CH3CHO +2.0000000E+010 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
CC5H10+OH<=>IC4H9+CH2O +2.0000000E+010 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
CC5H9-B+HO2<=>CC5H9O-B+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
CC5H9-B+CH3O2<=>CC5H9O-B+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
CC5H9-B+C2H5O2<=>CC5H9O-B+C2H5O +9.6400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA
!___________________________________________________________________________________________________________
AC5H9-D<=>AC5H9-A2 +1.1130000E+012 +0.0000000E+000 +3.1700000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING!
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \BC5H10\CC5H10
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \AC5H10
!\MECHCOMMENTS: AC5H10 SUBMECH CONTAINS B13DE2M (BUTA-1,3-DIENE-2-METHYL OR 2-METHYL-1,3-BUTADIENE AS A SUBMECH BELOW
!\MECHCOMMENTS: IF SIMULATING IC4H10, AC5H10 SUBMECHANISM IN C5-MODULE IS NECESSARY ALONG WITH B13DE2M SUBMECH.
!\MECHWARNINGS: KPS, 22/07/2015 WHEN COMBINING JBs PENTANE WITH CWs ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS
!\MECHWARNINGS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED
!\MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSED. EACH RATE CONSTANT IS COMMENTED
!\MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED.
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
AC5H10<=>C3H5-T+C2H5 +8.9220000E+024 -2.4090000E+000 +1.0050000E+005 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8
IC4H7+CH3(+M)<=>AC5H10(+M) +1.5000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8
LOW / +5.8650000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
AC5H10+H<=>AC5H9-A2+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+O<=>AC5H9-A2+OH +3.7000000E+005 +2.5600000E+000 -1.1300000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+OH<=>AC5H9-A2+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+HO2<=>AC5H9-A2+H2O2 +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3<=>AC5H9-A2+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3O2<=>AC5H9-A2+CH3O2H +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3O<=>AC5H9-A2+CH3OH +9.0000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+H<=>AC5H9-C+H2 +3.3760000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+OH<=>AC5H9-C+H2O +2.7640000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+HO2<=>AC5H9-C+H2O2 +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3<=>AC5H9-C+CH4 +3.6900000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3O2<=>AC5H9-C+CH3O2H +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3O<=>AC5H9-C+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+H<=>AC5H9-D+H2 +1.9500000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+OH<=>AC5H9-D+H2O +7.0100000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3<=>AC5H9-D+CH4 +2.2700000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+HO2<=>AC5H9-D+H2O2 +1.4500000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3O<=>AC5H9-D+CH3OH +2.1800000E+011 +0.0000000E+000 +4.5710000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+CH3O2<=>AC5H9-D+CH3O2H +1.4500000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
AC5H9-A2<=>C3H4-A+C2H5 +1.9830000E+020 -1.6300000E+000 +5.9240000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
B13DE2M+H<=>AC5H9-C +4.0000000E+013 +0.0000000E+000 +1.3000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
C4H612+CH3<=>AC5H9-C +1.7600000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?275. EXTERNAL CH3 ATOM ADDITION TO PROPENE
B13DE2M+H<=>AC5H9-D +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE
AC5H9-D<=>C3H5-T+C2H4 +1.2200000E+012 +6.4000000E-001 +2.9370000E+004 !\AUTHOR: !\REF:CURRAN IJCK, 2006, 38, 250-275.
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
!\\WARNING: DUPLICATED KINETICS
AC5H10+OH<=>SC4H9+CH2O +2.0000000E+010 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8
AC5H10+O<=>SC4H9+HCO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+O<=>IC3H7+CH3CO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H10+O<=>IC4H9+HCO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_RO2 \A \N \EA
!___________________________________________________________________________________________________________
!\\WARNING: DUPLICATED REACTIONS THESE ARE NO DUPLICATES, BUT WE ALL NEED TO DISCUSS COMBINING THESE REACTIONS
AC5H9-C+HO2<=>AC5H9O-C+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8
AC5H9-C+CH3O2<=>AC5H9O-C+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8
AC5H9-C+C2H5O2<=>AC5H9O-C+C2H5O +9.6400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS, THIS REACTION IS FROM JBs PENTANE
CH3CHO+C3H5-T<=>AC5H9O-C +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\\AUTHOR: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES
AC5H9-C+HO2<=>B2E2M1OJ+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
AC5H9-C+CH3O2<=>B2E2M1OJ+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT:
CH2O+C4H72-2<=>B2E2M1OJ +8.8000000E+003 +2.4800000E+000 +6.1000000E+003 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \AC5H10
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \B13DE2M
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C2H3+C3H5-T<=>B13DE2M +8.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
H+B13DE2MJ<=>B13DE2M +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
B13DE2M+H<=>B13DE2MJ+H2 +3.6440000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: !\COMMENT:
B13DE2M+O2<=>B13DE2MJ+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: !\COMMENT:
B13DE2M+OH<=>B13DE2MJ+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: !\COMMENT:
B13DE2M+HO2<=>B13DE2MJ+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: !\COMMENT:
B13DE2M+CH3<=>B13DE2MJ+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: !\COMMENT:
B13DE2M+CH3O2<=>B13DE2MJ+CH3O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C2H3+C3H4-A<=>B13DE2MJ +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
B13DE2M+H<=>CC5H9-B +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE
B13DE2M+H<=>CC5H9-A +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE
B12DE3M+H<=>CC5H9-B +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE
C2H3+C3H6<=>CC5H9-A +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_RO2 \A \N \EA
!___________________________________________________________________________________________________________
C2H3+CH3COCH3<=>CC5H9O-B +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\AUTHOR: !\REF: !J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES\COMMENT:
CC5H9-B+HO2<=>B2E3M1OJ+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
CC5H9-B+CH3O2<=>B2E3M1OJ+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT:
CH2O+IC4H7-I1<=>B2E3M1OJ +8.8000000E+003 +2.4800000E+000 +6.1000000E+003 !\AUTHOR: !\REF:J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \B13DE2M
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \TC4H8CHO
!\MECHCOMMENTS: KPS, 22/07/2015 NOT SURE WHY THIS IS INCLUDED IN MECHANISM AS THERE ARE NO OBVIOUS FORMATION PATHWAYS
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
TC4H8CHO<=>IC3H5CHO+CH3 +1.0000000E+013 +0.0000000E+000 +2.6290000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT:
TC4H8CHO<=>IC4H8+HCO +8.5200000E+012 +0.0000000E+000 +2.0090000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
TC4H8CHO+O2<=>O2C4H8CHO +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
O2C4H8CHO<=>O2HC4H8CO +2.1600000E+011 +0.0000000E+000 +1.5360000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
IC4H8O2H-T+CO<=>O2HC4H8CO +1.5000000E+011 +0.0000000E+000 +4.8090000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \TC4H8CHO
!------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_KINETICS_MODULE: \C5
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \C6
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS: \NC6H14 \C6H12-1 \C6H12-2 \C6H12-3 \NC5H11CHO \C6H10-15
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C6H101-5
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C6H101-5<=>C3H5-A+C3H5-A +4.9000000E+022 -2.0600000E+000 +6.3355500E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
PLOG / +1.0000000E+000 +5.0700000E+047 -9.7000000E+000 +7.2680000E+004 /
PLOG / +4.0000000E+000 +4.2200000E+039 -7.3000000E+000 +6.9390000E+004 /
PLOG / +1.0000000E+001 +2.1200000E+035 -6.0000000E+000 +6.7620000E+004 /
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C6H101-5+H<=>C6H9-A+H2 +6.7520000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
C6H101-5+O2<=>C6H9-A+HO2 +4.0000000E+014 +0.0000000E+000 +3.8890000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
C6H101-5+O<=>C6H9-A+OH +1.3200000E+006 +2.4300000E+000 +1.2100000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
C6H101-5+OH<=>C6H9-A+H2O +5.5280000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
C6H101-5+CH3<=>C6H9-A+CH4 +7.3800000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C4H6+C2H3<=>C6H9-A +8.8000000E+005 +2.5000000E+000 +6.1300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA
!___________________________________________________________________________________________________________
C6H101-5+H=>C3H4-A+C3H5-A+H2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
C6H101-5+H<=>C3H5-A+C3H6 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C6H101-5
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\COMMENTS:
!\WARNINGS:
!\END_KINETICS_MODULE: \C6
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\KINETICS_MODULE: \AROMATIC
!\MODCOMMENTS:
!\MODWARNINGS:
!\MODSUBMECHS:
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \CORE_TO_AROMATIC_LINKERS
!\MECHCOMMENTS: THESE REACTIONS MAY FORM A LINK BETWEEN THE C2/C3/C4 MECHANISM AND THE AROMATIC MECHANISM. THEY ARE STANDALONE WITHIN AROMATIC MODULE, BUT ARE REQUIRED IF ADDING AROMATIC CHEMISTRY TO THE CORE MECHANISM.
!\MECHCOMMENTS: PROBABLY NEED A BETTER NAME FOR THIS SUBMECH.
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \MISC \A \N \EA
!___________________________________________________________________________________________________________
L-C6H4+H<=>C-C6H4+H +1.4000000E+054 -1.1700000E+001 +3.4500000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C-C6H4+H<=>C6H5 +2.4000000E+060 -1.3660000E+001 +2.9500000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
L-C6H4+H<=>C6H5 +1.7000000E+078 -1.9720000E+001 +3.1400000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C6H3+H<=>L-C6H4 +3.4000000E+043 -9.0100000E+000 +1.2120000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
L-C6H4+H<=>C6H3+H2 +1.3300000E+006 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
L-C6H4+OH<=>C6H3+H2O +3.1000000E+006 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C6H2+H<=>C6H3 +1.1000000E+030 -4.9200000E+000 +1.0800000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C6H3+H<=>C6H2+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C6H3+OH<=>C6H2+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
C6H3+H<=>C4H2+C2H2 +2.8000000E+023 -2.5500000E+000 +1.0780000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \CORE_TO_AROMATIC_LINKERS
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C6H6
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C6H5+H(+M)<=>C6H6(+M) +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WANG ET AL. C&F, 110: 173. 1994 !\COMMENT:
LOW / +6.6000000E+075 -1.6300000E+001 +7.0000000E+003 / !LOW-PRESSURE-LIMIT
TROE / +1.0000000E+000 +1.0000000E-001 +5.8490000E+002 +6.1130000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES
FULVENE<=>C6H6 +2.9500000E+031 -4.9700000E+000 +8.8470000E+004 !\AUTHOR: !\REF:PITZ2001 !\COMMENT:
FULVENE<=>C6H5+H +8.5110000E+024 -2.5050000E+000 +1.1333000E+005 !\AUTHOR: !\REF:10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_CAT_ISO \A \N \EA
!___________________________________________________________________________________________________________
C6H6+H<=>FULVENE+H +8.4300000E+032 -4.9500000E+000 +5.1244000E+004 !\AUTHOR: !\REF: 1997BUR/DVI505-514 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C6H6+H<=>C6H5+H2 +2.5000000E+014 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT:
C6H6+O2<=>C6H5+HO2 +6.3000000E+013 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT:
C6H6+O<=>C6H5+OH +2.0000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT:
C6H6+OH<=>C6H5+H2O +1.2000000E+000 +4.1000000E+000 -3.0100000E+002 !\AUTHOR: !\REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 !\COMMENT:
C6H6+HO2<=>C6H5+H2O2 +5.5000000E+012 +0.0000000E+000 +2.8900000E+004 !\AUTHOR: !\REF:ESTIMATED !\COMMENT:
C6H6+CH3<=>C6H5+CH4 +7.3200000E+012 +0.0000000E+000 +1.8920000E+004 !\AUTHOR: !\REF:ESTIMATED !\COMMENT:
C6H5+CH2O<=>C6H6+HCO +8.5500000E+004 +2.1900000E+000 +3.8000000E+001 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C6H5+HCO<=>C6H6+CO +8.5500000E+004 +2.1900000E+000 +3.8000000E+001 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C6H5=>H+C4H2+C2H2 +4.3000000E+012 +6.2000000E-001 +7.7294000E+004 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C6H6+O<=>C6H5O+H +2.2000000E+013 +0.0000000E+000 +4.5300000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) !\COMMENT:
C6H6+OH<=>C6H5OH+H +1.3200000E+002 +3.2500000E+000 +5.5900000E+003 !\AUTHOR: !\REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_HO2 \A \N \EA
!___________________________________________________________________________________________________________
C6H5+HO2<=>C6H5O+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2 \A \N \EA
!___________________________________________________________________________________________________________
C6H5+O2<=>C6H5O+O +2.6000000E+013 +0.0000000E+000 +6.1200000E+003 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT:
C6H5+O2<=>O-C6H4O2+H +3.0000000E+013 +0.0000000E+000 +8.9800000E+003 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT:
C6H5+O2<=>C6H5OO +1.8600000E+013 -2.2000000E-001 -7.1100000E+002 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT:
C6H5OO<=>C6H5O+O +1.2700000E+015 -2.4600000E-001 +3.8536000E+004 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT:
C6H5O+OH<=>C6H5OOH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM ESTIMATED !\COMMENT:
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C6H6
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C6H5OH
!\MECHCOMMENTS:
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C6H5O+H(+M)<=>C6H5OH(+M) +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: WKM ESTIMATED
LOW / +1.0000000E+094 -2.1840000E+001 +1.3880000E+004 / !LOW-PRESSURE-LIMIT
TROE / +4.3000000E-002 +3.0420000E+002 +6.0000000E+004 +5.8960000E+003 / !TROE PARAMETERS
C6H4OH+H<=>C6H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH<=>C5H6+CO +4.3100000E+015 -6.1000000E-001 +7.4115000E+004 !\AUTHOR: !\REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C6H5OH+H<=>C6H5O+H2 +1.2000000E+014 +0.0000000E+000 +1.2400000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+O2<=>C6H5O+HO2 +1.0000000E+013 +0.0000000E+000 +3.8800000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+O<=>C6H5O+OH +1.3000000E+013 +0.0000000E+000 +2.9000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+OH<=>C6H5O+H2O +1.4000000E+008 +1.4000000E+000 -9.6000000E+002 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+HO2<=>C6H5O+H2O2 +1.0000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+CH3<=>C6H5O+CH4 +1.8000000E+011 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+C3H5-A<=>C6H5O+C3H6 +4.9000000E+011 +0.0000000E+000 +9.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+C4H5-I<=>C6H5O+C4H6 +4.9000000E+011 +0.0000000E+000 +9.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+C6H5<=>C6H5O+C6H6 +4.9000000E+012 +0.0000000E+000 +4.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+C6H5OO<=>C6H5O+C6H5OOH +1.3300000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+H<=>C6H4OH+H2 +1.7000000E+014 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+O<=>C6H4OH+OH +2.0000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+OH<=>C6H4OH+H2O +1.4000000E+013 +0.0000000E+000 +4.6000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+HO2<=>C6H4OH+H2O2 +4.0000000E+011 +0.0000000E+000 +2.8900000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
C6H5OH+CH3<=>C6H4OH+CH4 +2.0000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_ADDITION\O \A \N \EA
!___________________________________________________________________________________________________________
C6H5OH+O<=>OC6H4OH+H +1.6000000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C6H5O<=>CO+C5H5 +2.0000000E+011 +0.0000000E+000 +4.3900000E+004 !\AUTHOR: !\REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C6H5O+H<=>CO+C5H6 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
C6H5O+O<=>C5H5+CO2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
C6H5O+O<=>OC6H4OH +2.6000000E+010 +4.7000000E-001 +8.0000000E+002 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C6H4OH+O2<=>OC6H4OH+O +2.1000000E+013 +0.0000000E+000 +6.1000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
OC6H4OH<=>C5H4OH+CO +7.4000000E+011 +0.0000000E+000 +4.3800000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C6H5O+O<=>P-C6H4O2+H +4.2500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
C6H5O+O<=>O-C6H4O2+H +8.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C6H5O+HO2<=>O-OC6H5OJ+OH +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT !\COMMENT:
P-C6H4O2+H<=>P-OC6H5OJ +4.0000000E+012 +0.0000000E+000 +9.7400000E+003 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT:
O-C6H4O2+H<=>O-OC6H5OJ +4.0000000E+012 +0.0000000E+000 +6.9600000E+003 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: O-C6H4O2\P-C6H4O2
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
O-C6H4O2<=>C5H4O+CO +1.0000000E+012 +0.0000000E+000 +4.0000000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
P-C6H4O2<=>C5H4O+CO +3.7000000E+011 +0.0000000E+000 +5.9000000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
P-C6H3O2+H<=>P-C6H4O2 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
P-C6H4O2+H<=>P-C6H3O2+H2 +2.0000000E+012 +0.0000000E+000 +8.1000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
P-C6H4O2+O<=>P-C6H3O2+OH +1.4000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
P-C6H4O2+OH<=>P-C6H3O2+H2O +1.0000000E+006 +2.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
P-C6H4O2+H<=>C5H5O+CO +2.5000000E+013 +0.0000000E+000 +4.7000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
P-C6H4O2+O=>2CO+C2H2+CH2CO +3.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
P-C6H3O2+H<=>2C2H2+2CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
P-C6H3O2+O=>C2H2+HCCO+2CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \O-C6H4O2\P-C6H4O2
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C6H5OH
!----------------------------------------------------------------------------------------------------------------------------------
!----------------------------------------------------------------------------------------------------------------------------------
!\SUBMECH: \C5H6
!\MECHCOMMENTS: C4H4O IS STILL BEING USED AS NAME FOR BOTH VINYL KETENE AND FURAN, WHICH ARE ISOMERS. KPS UPDATED MUCH OF THIS CHEMISTRY DURING FURANS MECHANISM DEVELOPMENT. INCORPORATE INTO LATES BUTENES BEFORE ALL ARE FINALISED.
!\MECHWARNINGS:
!----------------------------------------------------------------------------------------------------------------------------------
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA
!___________________________________________________________________________________________________________
C5H6+C2H3<=>C6H6+CH3 +2.1000000E+067 -1.6080000E+001 +4.2460000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C5H5+H(+M)<=>C5H6(+M) +2.6000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
LOW / +4.4000000E+080 -1.8280000E+001 +1.2994000E+004 / !LOW-PRESSURE-LIMIT
TROE / +6.8000000E-002 +4.0070000E+002 +4.1360000E+003 +5.5020000E+003 / !TROE PARAMETERS
CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES
C5H6(+M)<=>C3H4-A+C2H2(+M) +3.8000000E+017 +0.0000000E+000 +1.0400000E+005 !\AUTHOR: !\REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !\COMMENT:
LOW / +1.0000000E+098 -2.2250000E+001 +1.2632150E+005 / !LOW-PRESSURE-LIMIT
TROE / +1.4410000E-001 +5.3580000E+000 +3.2840000E+003 +6.7100000E+009 / !TROE PARAMETERS
CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES
CbCCVCCJ+H<=>C5H6 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C5H6+H<=>C5H5+H2 +7.2000000E+013 +0.0000000E+000 +3.5000000E+003 !\AUTHOR: !\REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 !\COMMENT:
C5H6+O2<=>C5H5+HO2 +4.0000000E+013 +0.0000000E+000 +3.7150000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+O<=>C5H5+OH +4.8000000E+004 +2.7100000E+000 +1.1000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+OH<=>C5H5+H2O +3.0800000E+006 +2.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+HO2<=>C5H5+H2O2 +1.1000000E+004 +2.6000000E+000 +1.2900000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+CH3<=>C5H5+CH4 +1.8000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+HCO<=>C5H5+CH2O +1.0800000E+008 +1.9000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+C2H3<=>C5H5+C2H4 +1.2000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+C3H5-A<=>C5H5+C3H6 +5.5000000E+010 +0.0000000E+000 +5.5050000E+003 !\AUTHOR: !\1997BUR/DVI505-514 !\COMMENT: WARNING NOTED IN MEHL MECHANISM SAYS THIS WAS DIVIDED BY 2
C5H6+C4H5-I<=>C5H5+C4H6 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT:
C5H6+C4H5-N<=>C5H5+C4H6 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS !\REF: ADOPTED FROM MEHL AROMATIC!\COMMENT: WARNING: ADDED ON 06/08/2015 WAS MISSING FROM PREVIOUS VERSIONS OF MECHANISM
C5H6+C6H5<=>C5H5+C6H6 +1.0000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+C6H5O<=>C5H5+C6H5OH +3.1600000E+011 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT:
C5H6+C5H5<=>C6H6+C4H5-N +5.0000000E+009 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ON OTHER CONDITIONS. !\COMMENT: WARNING
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C5H6+H<=>C2H2+C3H5-A +1.5480000E+037 -6.1800000E+000 +3.2890000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+H<=>C5H7 +2.4000000E+073 -1.7850000E+001 +3.1500000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+O<=>C5H5O+H +8.9000000E+012 -1.5000000E-001 +5.9000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
DUP
C5H6+O<=>C5H5O+H +5.6000000E+012 -6.0000000E-002 +2.0000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
DUP
C5H6+H<=>CVCCJCVC +1.1000000E+014 -1.6000000E-001 +3.1000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H6+OH<=>CVCCJCVCOH +1.1000000E+013 -7.0000000E-002 +8.7000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
CVCCJCVCOH+O2<=>HOCVCCVO+CH2CHO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C5H7
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C5H7<=>CVCCJCVC +3.2000000E+015 +0.0000000E+000 +3.9500000E+004 !\AUTHOR: !\REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 !\COMMENT:
CVCCJCVC<=>CVCCVCCJ +5.4000000E+011 -7.0000000E-001 +6.0000000E+001 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!\WARNING: CVCCVCCJ+H<=>CVCCVCC 2.300E+020 -1.600 3020.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:WARNING 1,3-PENTADIENE HAS BEEN RENAMED IN KZ VERSION. THIS REACTION HAS BEEN GIVEN PRESSURE-DE
CVCCVCCJ+H(+M)<=>C5H81-3(+M) +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS !\REF: THIS IS RATE CONSTANT IN MOST RECENT MEHL MECHANISM !\COMMENT: REACTION WAS MISSING FROM PREVIOUS VERSIONS OF ARAMCO
LOW / +1.3300000E+060 -1.2000000E+001 +5.9678000E+003 / !LOW-PRESSURE-LIMIT
TROE / +2.0000000E-002 +1.0966000E+003 +1.0966000E+003 +6.8595000E+003 / !TROE PARAMETERS
H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES
CVCCJCVC+O2<=>C2H3CHO+CH2CHO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
CVCCJCVC+O<=>C2H3CHO+C2H3 +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C5H7
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \CVCCCVC
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL_CHEMACT \A \N \EA
!___________________________________________________________________________________________________________
CVCCVCCJ+H<=>C4H5-N+CH3 +2.9000000E+026 -2.1800000E+000 +3.6770000E+004 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: WARNING RATE CONSTANT HAS STRANGE REVERSE RATE CONSTANT
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C5H81-3+H<=>CVCCVCCJ+H2 +7.0000000E+006 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT:
C5H81-3+OH<=>CVCCVCCJ+H2O +7.0000000E+006 +2.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C5H81-3+H<=>C4H6+CH3 +5.2000000E+071 -1.6380000E+001 +5.1000000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
CVCCVCCJ+OH<=>CVCCVCCOH +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
CVCCVCCJ+O2<=>CH2CHCHCHO+CH2O +8.2000000E+010 +1.8000000E-001 +9.1400000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
CVCCVCCOH+H<=>C4H6+CH2OH +2.5000000E+034 -6.1200000E+000 +1.6250000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \CVCCCVC
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA
!___________________________________________________________________________________________________________
C5H7+O2<=>OC5H7O +8.9000000E+024 -3.8000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
OC5H7O+O2<=>OC4H6O+HOCO +6.3000000E+005 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
OC4H6O+H<=>OC4H5O+H2 +2.3000000E+010 +1.0500000E+000 +3.2790000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
OC4H6O+OH<=>OC4H5O+H2O +3.5000000E+009 +1.1800000E+000 -4.4700000E+002 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
OC4H5O+O2<=>O2CCHOOJ+C2H4 +1.6000000E+045 -9.9200000E+000 +2.0670000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
O2CCHOOJ<=>HOCO+CO2 +3.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C5H7+H<=>C5H6+H2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT:
C5H7+O<=>C5H6+OH +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT:
C5H7+OH<=>C5H6+H2O +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H6+HO2<=>C5H7+O2 +1.3000000E+015 -1.0700000E+000 +9.5300000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C5H7
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \HOCVCCVO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
HOCVCCVO+OH<=>HOCVCCJVO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
HOCVCCVO+HO2<=>HOCVCCJVO+H2O2 +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
HOCVCCVO+CH3<=>HOCVCCJVO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
HOCVCCVO+O<=>HOCVCCJVO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
HOCVCCVO+O2<=>HOCVCCJVO+HO2 +2.0000000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
HOCVCCVO+H<=>HOCVCCJVO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C2H2OH+CO<=>HOCVCCJVO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \HOCVCCVO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C5H5<=>C3H3+C2H2 +1.9800000E+068 -1.5000000E+001 +1.2490000E+005 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT:
CbCCVCCJ<=>C5H5 +8.0000000E+013 +0.0000000E+000 +3.4058300E+004 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT:
C3H3+C2H2<=>CbCCVCCJ +4.1100000E+072 -1.8200000E+001 +4.5400000E+004 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT:
CbCCVCCJ+H<=>C5H6-L +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT:
C5H6-L+O<=>CbCCVCCJ+OH +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT:
C5H6-L+OH<=>CbCCVCCJ+H2O +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA
!___________________________________________________________________________________________________________
C5H5+HO2<=>C5H5O+OH +6.3000000E+029 -4.6900000E+000 +1.1650000E+004 !\AUTHOR: !\REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 !\COMMENT:
C5H5+O2<=>C4H4O+HCO +6.0000000E+018 -2.4800000E+000 +1.0970000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H5+O<=>C4H5-N+CO +3.2000000E+013 -1.7000000E-001 +4.4000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H5+O<=>C5H4O+H +5.8000000E+013 -2.0000000E-002 +2.0000000E+001 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H5+OH<=>C5H5OH +6.5000000E+014 -8.5000000E-001 -2.7300000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
DUP
C5H5+OH<=>C5H5OH +1.1000000E+043 -8.7600000E+000 +1.8730000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
DUP
C5H5+OH<=>C5H5OH +1.1000000E+059 -1.3080000E+001 +3.3450000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
DUP
C5H5+OH<=>C5H4OH+H +3.5000000E+057 -1.2180000E+001 +4.8350000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
C5H5+OH<=>C4H6+CO +4.0000000E+014 +0.0000000E+000 +4.5000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: C5H5OH
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C5H4OH+H<=>C5H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C5H5OH+H<=>C5H5O+H2 +4.0000000E+013 +0.0000000E+000 +6.0940000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5OH+O<=>C5H5O+OH +1.0000000E+013 +0.0000000E+000 +4.6830000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5OH+OH<=>C5H5O+H2O +1.0000000E+013 +0.0000000E+000 +1.6970000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5OH+HO2<=>C5H5O+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5800000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5OH+H<=>C5H4OH+H2 +3.2000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5OH+O<=>C5H4OH+OH +4.7000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5OH+OH<=>C5H4OH+H2O +5.5000000E+012 +0.0000000E+000 +1.7310000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5OH+HO2<=>C5H4OH+H2O2 +3.6000000E+003 +2.5500000E+000 +1.0531000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C5H5O<=>C5H4O+H +2.9000000E+032 -6.5000000E+000 +2.1220000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5O<=>C4H5-N+CO +1.1000000E+079 -1.9620000E+001 +6.6250000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H5O<=>CJVCCVCCVO +2.0000000E+013 +0.0000000E+000 +1.4338000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C5H5O+O2<=>C5H4O+HO2 +6.0000000E+010 +0.0000000E+000 +1.6000000E+003 !\AUTHOR: KPS: !\REF: ADDED FROM MEHL AROMATIC !\COMMENT: WARNING WAS NOT PRESENT IN PREVIOUS VERSIONS OF GALWAY AROMATIC
!===========================================================================================================
!\SUBSPECIES: CJVCCVCCVO
!===========================================================================================================
CJVCCVCCVO<=>CVCCVCCJVO +4.3000000E+011 -1.0500000E+000 +4.1180000E+003 !\AUTHOR: !\REF:ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) !\COMMENT:
C4H5-N+CO<=>CVCCVCCJVO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT:
CJVCCVCCVO<=>C2H2+CJVCCVO +3.0000000E+013 +0.0000000E+000 +4.3710000E+004 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT:
CJVCCVO<=>C2H3CO +1.4000000E+009 +9.8000000E-001 +3.2100000E+004 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT:
C2H2+HCO<=>CJVCCVO +7.7700000E+006 +1.4100000E+000 +7.7550000E+003 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: CJVCCVCCVO
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C5H4OH+H<=>C5H4O+H2 +2.1000000E+013 +0.0000000E+000 +5.4000000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT:
C5H4OH+O2<=>C5H4O+HO2 +3.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT:
!===========================================================================================================
!\SUBSPECIES: \C5H4O
!===========================================================================================================
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \UNIMOL \A \N \EA
!___________________________________________________________________________________________________________
C5H4O=>CO+C2H2+C2H2 +5.7000000E+032 -6.7600000E+000 +6.8500000E+004 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT:
DUP
C5H4O=>CO+C2H2+C2H2 +6.2000000E+041 -7.8700000E+000 +9.8700000E+004 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT:
DUP
C5H3O+H<=>C5H4O +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA
!___________________________________________________________________________________________________________
C5H4O+H<=>C5H3O+H2 +2.0000000E+012 +0.0000000E+000 +8.1000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT:
C5H4O+O<=>C5H3O+OH +1.4000000E+013 +0.0000000E+000 +1.4700000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT:
C5H4O+OH<=>C5H3O+H2O +1.1000000E+008 +1.4200000E+000 +1.4500000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA
!___________________________________________________________________________________________________________
C5H3O=>C2H2+CO+C2H +2.0000000E+013 +0.0000000E+000 +5.1000000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA
!___________________________________________________________________________________________________________
C5H3O+O2=>CO2+C2H2+HCCO +9.7000000E+058 -1.3470000E+001 +3.8180000E+004 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT:
!___________________________________________________________________________________________________________
!\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA
!___________________________________________________________________________________________________________
C5H4O+H<=>C4H5-N+CO +2.1000000E+061 -1.3270000E+001 +4.0810000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:
C5H4O+O<=>C4H4+CO2 +1.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT:
!===========================================================================================================
!\ENDSUBSPECIES: \C5H4O
!===========================================================================================================
!===========================================================================================================
!\ENDSUBSPECIES: \C5H5OH
!===========================================================================================================
!===========================================================================================================
!\SUBSPECIES: \C4H4O
!===========================================================================================================
C4H4O+H<=>C3H5-A+CO +6.6000000E+013 -2.0000000E-002 +2.7400000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES
DUP
C4H4O+H<=>C3H5-A+CO +5.9000000E+006 +2.0000000E+000 +1.3000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES
DUP
C4H4O+O<=>CH2CHO+HCCO +3.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES
C4H4O+OH<=>C3H5-A+CO2 +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES
C4H4O+OH=>C2H2+HCCO+H2O +2.0200000E+013 +0.0000000E+000 +5.9330000E+003 !\AUTHOR: KPS !\REF: !PITZ2001 !\COMMENT: WARNING ADDED BY KPS ON 06/08/2015 WAS MISSING FROM GALWAY VERSIONS OF AROMATICS
!===========================================================================================================
!\ENDSUBSPECIES: \C4H4O
!===========================================================================================================
!----------------------------------------------------------------------------------------------------------------------------------
!\ENDSUBMECH: \C5H6
!----------------------------------------------------------------------------------------------------------------------------------
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_KINETICS_MODULE: \AROMATIC
!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!\END_KINETICS_INPUT
!Type 1 MIPK H ABSTRACTION REACTIONS:
!______________________________________________________________________________
!Abstraction from (4) secondary C (beta to C=O)
!ABSTRACTION SITE: (C_H3)2CHCOCH3
MIPK+OH<=>MIPK-R4+H2O 5.177E+08 1.313 -322.6 !REF:ZHOU
MIPK+HO2<=>MIPK-R4+H2O2 4.080E+01 3.590 17160.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+O<=>MIPK-R4+OH 1.130E+14 0.000 7850.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+H<=>MIPK-R4+H2 3.930E+05 2.690 6450.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+O2<=>MIPK-R4+HO2 4.200E+13 0.000 52800.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+CH3<=>MIPK-R4+CH4 9.040E-01 3.650 7154.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+CH3O<=>MIPK-R4+CH3OH 3.000E+11 0.000 7000.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+CH3O2<=>MIPK-R4+CH3O2H 1.386E+00 3.970 18280.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+C2H3<=>MIPK-R4+C2H4 1.000E+12 0.000 18000.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+C2H5<=>MIPK-R4+C2H6 1.000E+11 0.000 13400.0 !REF:Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
!Abstraction from (3) secondary C (alpha to C=O)
!Abstracion Site: (CH3)2C_HCOCH3
MIPK+OH<=>MIPK-R3+H2O 6.333E+03 2.700 -4036 !\REF: C.-W. Zhou; J. M. Simmie; H. J. Curran, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192.
MIPK+HO2<=>MIPK-R3+H2O2 0.848E+00 3.530 11375 !\REF: J. Mendes; C.-W. Zhou; H. J. Curran
MIPK+O<=>MIPK-R3+OH 2.214E+06 2.300 550 !\REF: Barari G, Pryor O, Koroglu B, et al. Combust and Flame, 2017, 177: 207-218.
MIPK+H<=>MIPK-R3+H2 9.740E+04 2.600 2942 !\REF: This work
MIPK+O2<=>MIPK-R3+HO2 7.000E+12 0.000 48000 !\REF: Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+CH3<=>MIPK-R3+CH4 1.534E+03 2.710 3710 !\REF: Barari G, Pryor O, Koroglu B, et al. Combust and Flame, 2017, 177: 207-218.
MIPK+CH3O<=>MIPK-R3+CH3OH 1.900E+10 0.000 2800 !\REF: Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+CH3O2<=>MIPK-R3+CH3O2H 2.620E+02 3.120 11100 !\REF: Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+C2H3<=>MIPK-R3+C2H4 2.000E+11 0.000 14300 !\REF: Bugler J, Marks B, Mathieu O, et al. Combust and Flame, 2016, 163: 138-156.
MIPK+C2H5<=>MIPK-R3+C2H6 5.000E+10 0.000 7900 !\REF: Barari G, Pryor O, Koroglu B, et al. Combust and Flame, 2017, 177: 207-218.
!Abstraction from (1) or primary C (alpha to C=O)
!Abstraction Site: CH3CH2CH2COC_H3
MIPK+OH<=>MIPK-R1+H2O 3.990E+002 3.0800 00943.9 !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\COMMENT:
MIPK+HO2<=>MIPK-R1+H2O2 1.674E-002 4.3200 16390.0 !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\COMMENT: In 2-Butanone
MIPK+O<=>MIPK-R1+OH 4.220E+013 0.0000 05200.0 !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
MIPK+H<=>MIPK-R1+H2 2.344E+007 2.2250 06937.8 !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
MIPK+O2<=>MIPK-R1+HO2 3.000E+013 0.0000 49800.0 !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
MIPK+CH3<=>MIPK-R1+CH4 6.108E+001 3.4410 09356.1 !\REF: S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
MIPK+CH3O<=>MIPK-R1+CH3OH 4.500E+011 0.0000 07000.0 !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
MIPK+CH3O2<=>MIPK-R1+CH3O2H 3.578E-006 5.4460 13533.5 !\REF: CBS-QB3 CALCULATION BY PRAJACTA PARAB, PCFC for C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H
MIPK+C2H3<=>MIPK-R1+C2H4 6.000E+011 0.0000 16800.0 !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
MIPK+C2H5<=>MIPK-R1+C2H6 7.500E+010 0.0000 10400.0 !\REF: M. PELUCCHI, K.P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H.J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 162 (2015) 265-286 !\COMMENT: ORIGINALLY ADAPTED FROM J.P ORME, H.J. CURRAN, J.M. SIMMIE, J. PHYS. CHEM. 110 (2005) 114-131
!Type 2 Unimolecular fuel decomposition reactions
!________________________________________________________
MIPK(+M)<=>CH3+IC3H7CO(+M) 2.217E+028 -3.360 88546.3 !\Pieper 2-pentanone mechanism origin from Thion 2016
LOW/ 5.403E+072 -15.361 90947.2/
TROE / 0.0760 702.0 74414.9 5069.8 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/
MIPK(+M)<=>IC3H7+CH3CO(+M) 2.253E+028 -3.184 85748.1 !\Pieper 2-pentanone mechanism origin from Thion 2016
LOW/ 1.880E+080 -17.020 96875.4/
TROE / 0.0002 910.7 22707.2 5635.5 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/
CH3+CH3CHCOCH3<=>MIPK 3.00E+15 -0.32 0.0 !\DIPK
H+MIPK-R3<=>IC3H7+CH3CO 2.050E+33 -5.066 28491.5 !\REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R3<=>CH3CHCOCH3+CH3 3.321E+36 -5.950 33125.9 !\REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R3<=>IC3H7CO+CH3 1.228E+40 -6.908 35491.8 !\REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R4<=>IC3H7+CH3CO 2.050E+33 -5.066 28491.5 !R5 \REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R4<=>CH3CHCOCH3+CH3 1.228E+40 -6.908 35491.8 !R5 \REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R4<=>NC3H7CO+CH3 3.321E+36 -5.950 33125.9 !R5 \REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R1<=>IC3H7+CH3CO 1.214E+53 -10.441 43861.4 !\REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R1<=>IC3H7CO+CH3 1.214E+53 -10.445 44763.9 !\REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
H+MIPK-R1<=>CH3CHCOCH3+CH3 4.403E+38 -6.517 32464.3 !\REF: 2018 Pieper 2-pentanone mechanism origin from S. THION, P. DIEVART, P. VAN CAUWENBERGHE, G. DAYMA, Z. SERINYEL, P. DAGAUT, PROC. COMBUST. INST. IN PRESS
!
!Type 3 Fuel radical isomerization reaction
!_______________________________________________________________
MIPK-R4<=>MIPK-R3 3.560E+10 0.88 14897 !\REF: Matheu et al.
!Type 4 Fuel radical decomposition reaction
!______________________________________________________________________________
MIPK-R1<=>CH2CO+IC3H7 4.190E+18 -1.600 38408.5 !\2018 Pieper 2-pentanone mechanism origin from Thion 2016
MIPK-R3<=>CH3+DMK 1.639E+20 -1.826 49167.1 !\ Pieper 2-pentanone mechanism origin from Thion 2016
MIPK-R4<=>C4KET2-D3+CH3 1.844E+11 0.685 30583.0 !\8 Pieper 2-pentanone mechanism origin from Thion 2016
MIPK-R4<=>C3H6+CH3CO 1.213E+17 -1.123 31176.0 !\8 Pieper 2-pentanone mechanism origin from J. Bugler 2016
MIPK-R3<=>H+MIPK-D3 5.854E+17 -1.325 48325.2 !\2018 Pieper 2-pentanone mechanism origin from Thion 2016
MIPK-R4<=>H+MIPK-D3 1.988E+29 -5.143 44676.3 !\2018 Pieper 2-pentanone mechanism origin from Thion 2016
!Type 5 C5H8O(MIPK-D3) Olefin unimolecular decomposition reactions
!_______________________________________________________________
CH3CO+C3H5-S=MIPK-D3 1.812E+13 0.0 0 !\2016 Barari DIPK mechanism origin from Tsang, Chemical kinetic database for combustion chemistry, part V. vol 20 (1991)
CH3+C4H5O=MIPK-D3 9.033E+12 -0.35 0 !\2016 Barari DIPK mechanism origin from Tsang, Chemical kinetic data for propane-page 943 (1988)
!Type 6 C5H8O Olefin H abstraction reactions:
!_______________________________________________________________
MIPK-D3+H<=>H2+MIPK-D3-A 1.299E+06 2.38 2801 !\2016 Barari DIPK mechanism
MIPK-D3+OH<=>H2O+MIPK-D3-A 2.700E+13 0.00 3000 !\2016 Barari DIPK mechanism origin from 2009 Yasunaga et al. for isobutene! Butene mechanism file, Zhao et. al (2014), using the isomerization rate of IC4H7-1 and IC4H7 from Yasunaga et. al (2009)
MIPK-D3+HO2<=>H2O2+MIPK-D3-A 4.000E+13 0.00 21000 !\2016 Barari DIPK mechanism origin from 2009 Yasunaga et al. for isobutene
MIPK-D3+CH3<=>CH4+MIPK-D3-A 3.200E+12 0.00 10000 !\2016 Barari DIPK mechanism origin from 2009 Yasunaga et al. for isobutene
MIPK-D3+H<=>H2+MIPK-D3-V 5.060E+07 1.98 11743 !\2016 Sumathi et al. 2001
MIPK-D3+OH<=>H2O+MIPK-D3-V 8.513E+12 0.00 4666 !\2016 2016 Sumathi et al. 2001
MIPK-D3+CH3<=>CH4+MIPK-D3-V 2.000E+12 0.00 15000 !\2016 2016 Sumathi et al. 2001
MIPK-D3+H<=>H2+MIPK-D3-P 6.651E+005 2.540 6756.0 !\REF: 2018 Pieper 2-pentanone mechanism origin from J. Bugler, K. P. Somers, E. K. Silke, H .J. Curran, J. Phys. Chem. A 119, 2015,7510-7527.
MIPK-D3+OH<=>H2O+MIPK-D3-P 5.270E+009 0.970 1586.0 !\REF: 2018 Pieper 2-pentanone mechanism origin from J. Bugler, K. P. Somers, E. K. Silke, H .J. Curran, J. Phys. Chem. A 119, 2015,7510-7527.
MIPK-D3+HO2<=>H2O2+MIPK-D3-P 9.639E+003 2.600 13910.0 !\REF: 2018 Pieper 2-pentanone mechanism origin from J. Bugler, K. P. Somers, E. K. Silke, H .J. Curran, J. Phys. Chem. A 119, 2015,7510-7527.
MIPK-D3+CH3<=>CH4+MIPK-D3-P 2.210E+000 3.500 5675.0 !\REF: 2018 Pieper 2-pentanone mechanism origin from J. Bugler, K. P. Somers, E. K. Silke, H .J. Curran, J. Phys. Chem. A 119, 2015,7510-7527.
!Type 7 C5H7O Olefin radical isomerization reaction:
!_______________________________________________________________
MIPK-D3-V<=>MIPK-D3-A 3.80E+10 0.67 38700 !\2016 Barari DIPK mechanism orinined from D.M. Matheu et al. J. Phys. Chem. A 107 (2003) 8552–8565
!Type 8 C5H7O (MIPK-D3-A, MIPK-D3-V, MIPK-D3-P) Olefin radical decomposotion reactions: .
!_____________________________________
MIPK-D3-A<=>CH3CO+C3H4-A 2.500E+13 0.0 45000 !\2016 Barari DIPK mechanism
MIPK-D3-V<=>CH3CO+C3H4-P 2.500E+13 0.0 45000 !\2016 Barari DIPK mechanism
MIPK-D3-P<=>CH2CO+C3H5-S 2.301E+13 0.0 45000 !\Barari DIPK mechanism
!C4H5O reactions:
!----------------
CO+C3H5-S(+M)<=>C4H5O(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 4000.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.327e+00 1.045e+00 -1.693e-01 1.401e-02 /
CHEB/ 3.491e-01 8.739e-01 7.308e-02 -4.427e-02 /
CHEB/ -4.610e-01 1.706e-01 8.270e-02 3.850e-03 /
CHEB/ -1.040e-01 -6.360e-02 2.008e-02 1.444e-02 /
CHEB/ 5.753e-02 -4.048e-02 -1.766e-02 6.050e-03 /
CHEB/ 1.012e-02 -1.791e-02 -6.172e-03 -2.737e-03 /
!C3H4O reactions:
!----------------
!C3H4O+IC3H7<=>C6H11OJ 1.059e+09 0.830 6830
C3H4O+OH<=>C3H3O+H2O 4.000e+06 2.000 0.000
C3H4O+H<=>C3H3O+H2 2.000e+05 2.500 2500
HCCO+CH3(+M)<=>C3H4O(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 4000.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.155e+01 1.830e+00 -1.030e-01 -4.369e-02 /
CHEB/ -1.172e+00 1.493e-01 8.769e-02 3.464e-02 /
CHEB/ -6.424e-01 3.943e-02 2.498e-02 1.169e-02 /
CHEB/ -2.490e-01 -1.324e-02 -6.134e-03 -8.001e-04 /
CHEB/ -7.211e-02 -8.132e-03 -5.121e-03 -2.345e-03 /
CHEB/ 7.658e-03 -1.544e-03 -1.651e-03 -1.384e-03 /
C3H3O+H(+M)<=>C3H4O(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 4000.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.143e+01 1.781e+00 -1.253e-01 -4.680e-02 /
CHEB/ -1.359e+00 2.034e-01 1.121e-01 3.762e-02 /
CHEB/ -7.290e-01 4.515e-02 2.844e-02 1.314e-02 /
CHEB/ -2.823e-01 -2.015e-02 -8.535e-03 -2.917e-04 /
CHEB/ -8.307e-02 -9.528e-03 -6.195e-03 -2.955e-03 /
CHEB/ 9.711e-03 -2.488e-03 -2.426e-03 -1.870e-03 /
C3H3O+H2O2<=>C3H4O+HO2 3.510e-02 4.220 9.860
C3H4O+CH3<=>C3H3O+CH4 2.412e+02 2.920 7.160
C3H4O+C2H5<=>C3H3O+C2H6 1.680e+12 0.000 12.400
C2H4+CO(+M)<=>C3H4O(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 4000.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.268e+01 5.221e-01 -8.463e-02 5.228e-03 /
CHEB/ 2.110e+01 8.232e-01 -6.911e-02 -1.338e-02 /
CHEB/ -7.231e-01 4.407e-01 2.956e-02 -2.060e-02 /
CHEB/ -4.609e-01 1.526e-01 5.396e-02 -3.380e-03 /
CHEB/ -1.508e-01 7.555e-03 3.076e-02 8.809e-03 /
CHEB/ -8.067e-02 -3.699e-02 3.766e-03 8.207e-03 /
CH2CO+CH2(+M)<=>C3H4O(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 4000.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.628e+00 1.656e+00 -1.779e-01 -5.025e-02 /
CHEB/ 3.120e-01 3.165e-01 1.517e-01 3.141e-02 /
CHEB/ -5.259e-01 7.403e-02 4.702e-02 2.115e-02 /
CHEB/ -2.868e-01 -2.028e-02 -4.023e-03 5.351e-03 /
CHEB/ -1.275e-01 -2.122e-02 -1.162e-02 -3.479e-03 /
CHEB/ -1.664e-02 -8.779e-03 -6.978e-03 -4.346e-03 /
HCO+C2H3(+M)<=>C3H4O(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 4000.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.142e+01 1.550e+00 -2.170e-01 -4.976e-02 /
CHEB/ -1.253e+00 3.864e-01 1.689e-01 2.281e-02 /
CHEB/ -7.400e-01 1.141e-01 6.476e-02 2.251e-02 /
CHEB/ -3.488e-01 -1.490e-02 3.163e-03 1.040e-02 /
CHEB/ -1.332e-01 -2.738e-02 -1.219e-02 -8.790e-04 /
CHEB/ -2.835e-02 -1.555e-02 -1.067e-02 -5.139e-03 /
!DMK reactions:
!----------------
DMK(+M)<=>C3H6+CO(+M) 1.000e+00 0.000 0.000
TCHEB/ 290.000 3000.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.287e+01 -8.548e-01 3.611e-02 -4.800e-04 /
CHEB/ 2.102e+01 1.623e+00 -3.519e-02 -3.316e-02 /
CHEB/ 1.483e-01 5.265e-01 -1.797e-01 -3.243e-02 /
CHEB/ -3.797e-01 4.513e-02 -8.198e-02 1.351e-02 /
CHEB/ -2.455e-01 6.549e-02 4.339e-02 2.060e-02 /
CHEB/ -8.652e-02 6.500e-02 3.092e-02 -9.601e-03 /
END