!VERSION: AramcoMech 1.3 !AUTHORS: W. K. Metcalfe, S. Burke, H. J. Curran !WEBSITE: http://c3.nuigalway.ie/ THERMO 300.000 1000.000 5000.000 H L 6/94H 1 0 0 0G 200.000 6000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4 H2 TPIS78H 2 0 0 0G 200.000 6000.00 1000.00 1 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2 -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4 O L 1/90O 1 0 0 0G 200.000 6000.00 1000.00 1 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4 O2 RUS 89O 2 0 0 0G 200.000 6000.00 1000.00 1 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2 -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4 OH IU3/03O 1 H 1 0 0G 200.000 6000.00 1000.00 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03 4 OH* 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 5.02650000E+04 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 0.02387202E-07-0.08431442E-11 5.00213000E+04 0.13588605E+01 4 H2O L 5/89H 2 O 1 0 0G 200.000 6000.00 1000.00 1 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2 -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3 -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4 N2 G 8/02N 2 0 0 0G 200.000 6000.00 1000.00 1 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4 HO2 T 1/09H 1O 2 0 0G 200.000 5000.00 1000.00 1 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.00 1000.00 1 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4 AR G 5/97AR 1 0 0 0G 200.000 6000.00 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4 CH2O T 5/11H 2C 1O 1 0G 200.000 6000.00 1000.00 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4 CO RUS 79C 1O 1 0 0G 200.000 6000.00 1000.00 1 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 CO2 L 7/88C 1O 2 0 0G 200.000 6000.00 1000.00 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 HCO T 5/03C 1 H 1 O 1 0 G 200.000 6000.00 1000.00 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 HO2CHO 6/26/95 THERMC 1H 2O 3 0G 300.000 5000.000 1378.00 21 9.87503878E+00 4.64663708E-03-1.67230522E-06 2.68624413E-10-1.59595232E-14 2 -3.80502496E+04-2.24939155E+01 2.42464726E+00 2.19706380E-02-1.68705546E-05 3 6.25612194E-09-9.11645843E-13-3.54828006E+04 1.75027796E+01 4 O2CHO 6/26/95 THERMC 1H 1O 3 0G 300.000 5000.000 1368.00 11 7.24075139E+00 4.63312951E-03-1.63693995E-06 2.59706693E-10-1.52964699E-14 2 -1.87027618E+04-6.49547212E+00 3.96059309E+00 1.06002279E-02-5.25713351E-06 3 1.01716726E-09-2.87487602E-14-1.73599383E+04 1.17807483E+01 4 HOCHO L 8/88H 2C 1O 2 0G 200.000 6000.00 1000.00 1 0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 2 -0.47514850E+05 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3 -0.43849959E-07 0.17107769E-10-0.46770609E+05 0.73495397E+01-0.45531246E+05 4 HOCO T05/06H 1 C 1 O 2 0 G 200.000 6000.00 1000.00 1 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4 OCHO ATCT/AC 1 O 2 H 1 0 G 200.000 6000.000 1000.00 1 4.14394211E+00 5.59738818E-03-1.99794019E-06 3.16179193E-10-1.85614483E-14 2 -1.72459887E+04 5.07778617E+00 4.68825921E+00-4.14871834E-03 2.55066010E-05 3 -2.84473900E-08 1.04422559E-11-1.69867041E+04 4.28426480E+00-1.55992356E+04 4 HOCH2O2H 4/ 9/98 THERMC 1H 4O 3 0G 300.000 5000.000 1422.000 31 1.16303827E+01 7.15133688E-03-2.39035030E-06 3.65772791E-10-2.10199524E-14 2 -4.31079242E+04-3.24276725E+01 1.85716693E+00 3.23153132E-02-2.69928902E-05 3 1.11694484E-08-1.81284103E-12-4.00314471E+04 1.90917729E+01 4 HOCH2O2 4/ 9/98 THERMC 1H 3O 3 0G 300.000 5000.000 1412.000 21 9.04545938E+00 7.15223373E-03-2.37005676E-06 3.60083481E-10-2.05750228E-14 2 -2.49414886E+04-1.74210530E+01 2.85441621E+00 2.33663535E-02-1.88115990E-05 3 7.96709515E-09-1.36346618E-12-2.29866196E+04 1.51730565E+01 4 OCH2O2H 4/ 9/98 THERMC 1H 3O 3 0G 300.000 5000.000 1420.000 21 1.15398246E+01 5.34291432E-03-1.81878917E-06 2.81968625E-10-1.63584348E-14 2 -1.68237489E+04-3.20700633E+01 1.93823075E+00 3.01465730E-02-2.61053152E-05 3 1.09463562E-08-1.78312692E-12-1.38166625E+04 1.85042002E+01 4 HOCH2O 2/16/99 THERMC 1H 3O 2 0G 300.000 5000.000 1452.000 11 6.39521515E+00 7.43673043E-03-2.50422354E-06 3.84879712E-10-2.21778689E-14 2 -2.41108840E+04-6.63865583E+00 4.11183145E+00 7.53850697E-03 3.77337370E-06 3 -5.38746005E-09 1.45615887E-12-2.28023001E+04 7.46807254E+00 4 CH3OH T06/02C 1H 4 O 1 0 G 200.000 6000.00 1000.00 1 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 CH2OH IU2/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2 -4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3 -3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4 CH3O IU1/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4 CH3O2H A 7/05C 1 H 4 O 2 0 G 200.000 6000.00 1000.00 1 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4 CH3O2 H 3C 1O 2 0G 300.00 5000.00 1000.00 1 4.80390863E+00 9.95844638E-03-3.85301026E-06 6.84740497E-10-4.58402955E-14 2 -7.47135460E+02 1.45281400E+00 3.62497097E+00 3.59397933E-03 2.26538097E-05 3 -2.95391947E-08 1.11977570E-11 7.93040410E+01 9.96382194E+00 4 CH2O2H 1/14/ 5 THERMC 1H 3O 2 0G 300.000 5000.000 1357.000 21 9.10784249E+00 5.27260434E-03-1.88170543E-06 3.00561364E-10-1.77865959E-14 2 3.77440183E+03-2.11741044E+01 4.47228333E+00 1.33401095E-02-5.92919725E-06 3 4.44481025E-10 2.12699899E-13 5.67413711E+03 4.72608208E+00 4 CH4 G 8/99C 1 H 4 0 0 G 200.000 6000.00 1000.00 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 CH3 IU0702C 1 H 3 0 0 G 200.000 6000.00 1000.00 1 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 CH2 IU3/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 1 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 4 CH2(S) IU6/03C 1 H 2 0 0 G 200.000 6000.00 1000.00 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15727280E+04 4 CH IU3/03C 1 H 1 0 0 G 200.000 6000.00 1000.00 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4 CH* 073003C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.10419559E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10393714E+06 0.03331587E+02 4 C L 7/88C 1 0 0 0G 200.000 6000.00 1000.00 1 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 C2H6 G 8/88C 2H 6 0 0G 200.000 6000.00 1000.00 1 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4 C2H5 8/ 4/ 4 THERMC 2H 5 0 0G 300.000 5000.000 1387.000 11 5.88784390E+00 1.03076793E-02-3.46844396E-06 5.32499257E-10-3.06512651E-14 2 1.15065499E+04-8.49651771E+00 1.32730217E+00 1.76656753E-02-6.14926558E-06 3 -3.01143466E-10 4.38617775E-13 1.34284028E+04 1.71789216E+01 4 C2H4 G 1/00C 2 H 4 0 0 G 200.000 6000.00 1000.00 1 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 4 C2H3 ATCT/AC 2 H 3 0 0 G 200.000 6000.00 1000.00 1 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 4 C2H2 G 1/91C 2 H 2 0 0 G 200.000 6000.00 1000.00 1 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4 C2H T 5/10C 2 H 1 0 0 G 200.000 6000.00 1000.00 1 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 CH3CHO L 8/88C 2 H 4 O 1 0 G 200.000 6000.00 1000.00 1 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 CH3CO IU2/03C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 CH2CHO T03/10C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 CH2CO H 2C 2O 1 0G 300.00 5000.00 1000.00 1 5.35869367E+00 6.95641586E-03-2.64802637E-06 4.65067592E-10-3.08641820E-14 2 -7.90294013E+03-3.98525731E+00 1.81422511E+00 1.99008590E-02-2.21416008E-05 3 1.45028521E-08-3.98877068E-12-7.05394926E+03 1.36079359E+01 4 HCCO T 4/09H 1 C 2 O 1 0 G 200.000 6000.00 1000.00 1 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4 HCCOH T12/09C 2 H 2 O 1 0 G 200.000 6000.00 1000.00 1 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.12217316E+04 4 CH3CO3H 6/26/95 THERMC 2H 4O 3 0G 300.000 5000.000 1391.000 31 1.25060485E+01 9.47789695E-03-3.30402246E-06 5.19630793E-10-3.04233568E-14 2 -4.59856703E+04-3.79195947E+01 2.24135876E+00 3.37963514E-02-2.53887482E-05 3 9.67583587E-09-1.49266157E-12-4.24677831E+04 1.70668133E+01 4 CH3CO3 4/ 3/ 0 THERMC 2H 3O 3 0G 300.000 5000.000 1391.000 21 1.12522498E+01 8.33652672E-03-2.89014530E-06 4.52781734E-10-2.64354456E-14 2 -2.60238584E+04-2.96370457E+01 3.60373432E+00 2.70080341E-02-2.08293438E-05 3 8.50541104E-09-1.43846110E-12-2.34205171E+04 1.12014914E+01 4 CH3CO2 2/14/95 THERMC 2H 3O 2 0G 300.000 5000.000 1395.000 11 8.54059736E+00 8.32951214E-03-2.84722010E-06 4.41927196E-10-2.56373394E-14 2 -2.97290678E+04-2.03883545E+01 1.37440768E+00 2.49115604E-02-1.74308894E-05 3 6.24799508E-09-9.09516835E-13-2.72330150E+04 1.81405454E+01 4 C2H5OH L 8/88C 2 H 6 O 1 0 G 200.000 6000.00 1000.00 1 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 PC2H4OH T12/01C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 7.02824536E+00 1.20037746E-02-4.21306455E-06 6.69471213E-10-3.96371893E-14 2 -5.92493321E+03-9.40355948E+00 4.47893092E+00 7.59782301E-03 2.81794908E-05 3 -4.26953487E-08 1.78878934E-11-4.71446256E+03 6.38921206E+00-2.86833500E+03 4 SC2H4OH T10/04C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.37900432E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.20503939E+03 8.01675700E+00-6.49827831E+03 4 C2H5O IU2/03C 2 H 5 O 1 0 G 200.000 6000.00 1000.00 1 0.66889982E+01 0.13125676E-01-0.47038840E-05 0.75858552E-09-0.45413306E-13 2 -0.47457832E+04-0.96983755E+01 0.43074268E+01 0.64147205E-02 0.31139714E-04 3 -0.43314083E-07 0.17276184E-10-0.34027524E+04 0.59025837E+01-0.16357022E+04 4 O2C2H4OH 2/14/95 THERMC 2H 5O 3 0G 300.000 5000.000 1392.000 31 1.07432659E+01 1.30957787E-02-4.45370088E-06 6.88548738E-10-3.98230113E-14 2 -2.55911274E+04-2.33254953E+01 4.11839445E+00 2.72240632E-02-1.60824430E-05 3 5.17033408E-09-7.31610168E-13-2.30857785E+04 1.28482112E+01 4 C2H5O2H 1/14/ 5 THERMC 2H 6O 2 0G 300.000 5000.000 1391.000 31 1.12305737E+01 1.20482120E-02-3.96730201E-06 6.00754632E-10-3.42657803E-14 2 -2.47977531E+04-3.25607232E+01 1.57329011E+00 3.52379996E-02-2.53203993E-05 3 9.56802476E-09-1.48167375E-12-2.15278368E+04 1.90472032E+01 4 C2H5O2 T10/10C 2 H 5 O 2 0 G 200.000 6000.00 1000.00 1 8.88872432E+00 1.35833179E-02-4.91116949E-06 7.92343362E-10-4.73525704E-14 2 -7.44107388E+03-1.90789836E+01 4.50099327E+00 6.87965342E-03 4.74143971E-05 3 -6.92287127E-08 2.87395324E-11-5.39547911E+03 7.91490068E+00-3.45206633E+03 4 C2H4O2H 1/14/ 5 THERMC 2H 5O 2 0G 300.000 5000.000 1397.000 31 1.05228954E+01 9.48091381E-03-3.55727763E-06 6.41445994E-10-4.21232247E-14 2 1.55718322E+03-2.31413632E+01 3.46916874E+00 2.71188626E-02-2.08022550E-05 3 8.44284845E-09-1.40756215E-12 3.89688270E+03 1.43400726E+01 4 CH3CHO2H 1/14/ 5 THERMC 2H 5O 2 0G 300.000 5000.000 1385.000 31 1.06284708E+01 1.01662327E-02-3.34915963E-06 5.07257146E-10-2.89352540E-14 2 -2.15391230E+03-2.60363030E+01 3.91433011E+00 2.52722102E-02-1.62112291E-05 3 5.45591592E-09-7.57965290E-13 2.38044573E+02 1.02327238E+01 4 C2H4O1-2 L 8/88C 2 H 4 O 1 0 G 200.000 6000.00 1000.00 1 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2 -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4 C2H3O1-2 A 1/05C 2 H 3 O 1 0 G 200.000 6000.00 1000.00 1 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4 CH3COCH3 ATCT AC 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04 4 CH3COCH2 A10/04C 3 H 5 O 1 0 G 200.000 6000.00 1000.00 1 7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2 -7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3 -5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03 4 CH3COCH2O2 2/14/95 C 3H 5O 3 0G 300.000 5000.000 1379.00 31 1.27690342E+01 1.42554828E-02-4.92821461E-06 7.70448921E-10-4.49110534E-14 2 -2.34798669E+04-3.27155799E+01 5.95535468E+00 2.70255205E-02-1.37385031E-05 3 3.53735851E-09-4.03922557E-13-2.06679464E+04 5.21436049E+00 4 CH3COCH2O2H 2/14/95 C 3H 6O 3 0G 300.000 5000.000 1381.00 41 1.52372810E+01 1.44114651E-02-5.01290009E-06 7.87071229E-10-4.60225784E-14 2 -4.27564444E+04-4.77383784E+01 4.94789761E+00 3.60474432E-02-2.21719933E-05 3 6.98296874E-09-9.21269260E-13-3.88687178E+04 8.49926130E+00 4 CH3COCH2O 4/ 3/ 0 THERMC 3H 5O 2 0G 300.000 5000.000 1370.000 21 1.14637586E+01 1.32124342E-02-4.56580495E-06 7.13897538E-10-4.16281047E-14 2 -2.23833017E+04-3.15127868E+01 3.72927689E+00 2.63943697E-02-1.09796486E-05 3 8.58185303E-10 3.39474590E-13-1.91551565E+04 1.18505335E+01 4 C2H3CHO 6/26/95 THERMC 3H 4O 1 0G 300.000 5000.000 1393.000 11 1.04184959E+01 9.48963321E-03-3.29310529E-06 5.16279203E-10-3.01587291E-14 2 -1.49630281E+04-3.07235061E+01 2.92355162E-01 3.54321417E-02-2.94936324E-05 3 1.28100124E-08-2.26144108E-12-1.16521584E+04 2.28878280E+01 4 C2H3CO 4/ 3/ 0 THERMC 3H 3O 1 0G 300.000 5000.000 1402.000 01 9.37467676E+00 7.91296900E-03-2.67198280E-06 4.11115430E-10-2.36978981E-14 2 1.92969514E+03-2.40892696E+01 1.36242013E+00 3.15273972E-02-3.00218935E-05 3 1.48167112E-08-2.87971530E-12 4.25770215E+03 1.72626546E+01 4 C2H5CHO T05/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 7.44085690E+00 1.77301764E-02-6.34081568E-06 1.02040803E-09-6.09461714E-14 2 -2.60055814E+04-1.44195446E+01 4.24529681E+00 6.68296706E-03 4.93337933E-05 3 -6.71986124E-08 2.67262347E-11-2.41473007E+04 6.90738560E+00-2.22688471E+04 4 C2H5CO A10/04C 3 H 5 O 1 0 G 200.000 6000.00 1000.00 1 6.52325448E+00 1.54211952E-02-5.50898157E-06 8.85889862E-10-5.28846399E-14 2 -7.19631634E+03-5.19862218E+00 6.25722402E+00-9.17612184E-03 7.61190493E-05 3 -9.05514997E-08 3.46198215E-11-5.91616484E+03 2.23330599E+00-3.94851891E+03 4 CH2CH2CHO 8/10/ 4 THERMC 3H 5O 1 0G 300.000 5000.000 1363.000 21 9.96855598E+00 1.61917946E-02-6.64161740E-06 1.15444520E-09-7.21981790E-14 2 -4.16450354E+03-2.73971573E+01 8.36272659E+00-3.90712606E-03 3.59751257E-05 3 -2.69209237E-08 5.98920261E-12-7.55243244E+02-9.53140102E+00 4 CH3CHCHO 8/10/ 4 THERMC 3H 5O 1 0G 300.000 5000.000 1253.000 21 8.27772090E+00 1.95687188E-02-8.47575089E-06 1.53249728E-09-9.86441542E-14 2 -8.34456062E+03-2.17652483E+01-2.72811212E+00 3.80354483E-02-1.96782132E-05 3 5.09554570E-09-7.28789092E-13-3.51122739E+03 4.04496677E+01 4 CH3OCH3 1/20/11 C 2H 6O 1 0G 300.000 5000.000 1367.000 21 7.36358679E+00 1.38910153E-02-4.74083257E-06 7.34874498E-10-4.25867578E-14 2 -2.61148074E+04-1.61332876E+01 2.41860337E+00 1.87279640E-02-1.40894592E-06 3 -4.28367822E-09 1.36818123E-12-2.36771735E+04 1.28877967E+01 4 CH3OCH2 1/20/11 C 2H 5O 1 0G 300.000 5000.000 1389.000 21 6.73134670E+00 1.18022530E-02-4.00104434E-06 6.17227325E-10-3.56435023E-14 2 -3.34933412E+03-9.40782513E+00 2.19172957E+00 1.90390966E-02-6.81450700E-06 3 8.63577609E-11 3.23902492E-13-1.38948253E+03 1.62440756E+01 4 CH3OCH2O2 1/20/11 C 2H 5O 3 0G 300.000 5000.000 1399.000 31 1.22024149E+01 1.19225104E-02-4.06624713E-06 6.30079576E-10-3.65065312E-14 2 -2.40327175E+04-3.38665462E+01 1.72101041E+00 3.78155492E-02-2.89668870E-05 3 1.16796117E-08-1.93234479E-12-2.05308597E+04 2.19296296E+01 4 CH2OCH2O2H 1/20/11 C 2H 5O 3 0G 300.000 5000.000 1419.000 41 1.51031233E+01 9.18263324E-03-3.15895361E-06 4.92789411E-10-2.87001298E-14 2 -1.96611854E+04-4.85172618E+01 9.08332173E-01 4.47997444E-02-3.69441578E-05 3 1.48366604E-08-2.32279459E-12-1.50992319E+04 2.66419885E+01 4 CH3OCH2O2H 1/20/11 C 2H 6O 3 0G 300.000 5000.000 1402.000 41 1.46617126E+01 1.20544674E-02-4.13604704E-06 6.43721637E-10-3.74188832E-14 2 -4.18896186E+04-4.81293252E+01 7.37369081E-01 4.67410003E-02-3.73051936E-05 3 1.50735309E-08-2.43781978E-12-3.73260287E+04 2.57932851E+01 4 CH3OCH2O 2/ 9/96 THERMC 2H 5O 2 0G 300.000 5000.000 2012.000 21 8.60261845E+00 1.35772195E-02-4.84661602E-06 7.77766193E-10-4.62633624E-14 2 -2.13762444E+04-1.75775023E+01 3.25889339E+00 2.22146359E-02-7.78556340E-06 3 -2.41484158E-10 4.51914496E-13-1.92377212E+04 1.23680069E+01 4 O2CH2OCH2O2H 1/20/11 C 2H 5O 5 0G 300.000 5000.000 1411.000 51 1.96207800E+01 9.96131702E-03-3.41480475E-06 5.31364852E-10-3.08902100E-14 2 -3.98679641E+04-6.72721405E+01-1.22579809E-01 6.64376755E-02-6.55340609E-05 3 3.13441786E-08-5.79042960E-12-3.41530358E+04 3.49112501E+01 4 HO2CH2OCHO 1/20/11 C 2H 4O 4 0G 300.000 5000.000 1428.000 41 1.78528337E+01 7.54042388E-03-2.74895624E-06 4.45343367E-10-2.66154007E-14 2 -6.41380252E+04-6.47357373E+01 5.15432996E-01 4.76081860E-02-3.63877925E-05 3 1.24225089E-08-1.50813145E-12-5.82730214E+04 2.81992694E+01 4 OCH2OCHO 1/20/11 C 2H 3O 3 0G 300.000 5000.000 1426.000 21 1.24378042E+01 7.82259106E-03-2.82874305E-06 4.55808935E-10-2.71391601E-14 2 -4.44526361E+04-3.85337353E+01 3.92797655E+00 1.85731220E-02-4.14656828E-07 3 -6.94060480E-09 2.32311215E-12-4.07070844E+04 1.02048630E+01 4 HOCH2OCO 8/31/99 THERMC 2H 3O 3 0G 300.000 5000.000 1603.000 31 1.13737391E+01 8.17663898E-03-2.92034021E-06 4.66695616E-10-2.76276823E-14 2 -4.65575743E+04-2.86035265E+01 6.08180801E+00 1.28768359E-02 2.04419418E-06 3 -6.10154921E-09 1.79820559E-12-4.39526183E+04 2.54054449E+00 4 CH3OCHO T 6/08C 2 H 4 O 2 0 G 200.000 6000.00 1000.00 1 6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2 -4.68316521E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3 -8.29932227E-08 3.13522917E-11-4.55713267E+04 7.50341113E-01-4.37330508E+04 4 CH3OCO T10/07C 2 H 3 O 2 0 G 200.000 6000.00 1000.00 1 7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14 2 -2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05 3 -2.41210787E-08 9.42644561E-12-2.15157456E+04 4.78096491E+00-1.96506108E+04 4 CH2OCHO 4/15/ 8 THERMC 2H 3O 2 0G 300.000 5000.000 1442.000 21 1.00960096E+01 7.19887066E-03-2.59813465E-06 4.18110812E-10-2.48723387E-14 2 -2.36389018E+04-2.71144175E+01 2.31031671E+00 1.80474065E-02-2.71519637E-06 3 -4.60918579E-09 1.70037078E-12-2.02910878E+04 1.71549722E+01 4 HE G 5/97HE 1 0 0 0 G 200.000 6000.00 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4 C3H8 G 2/00C 3 H 8 0 0 G 200.000 6000.00 1000.00 1 6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2 -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3 -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4 NC3H7 A 5/05C 3 H 7 0 0 G 200.000 6000.00 1000.00 1 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4 IC3H7 A 5/05C 3 H 7 0 0 G 200.000 6000.00 1000.00 1 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 4 C3H6 G 2/00C 3 H 6 0 0 G 200.000 6000.00 1000.00 1 6.03870234E+00 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6.20007657E-02-4.34477749E-05 3 1.61407616E-08-2.53121507E-12-2.76345805E+04 2.67026090E+01 4 SC4H9O2H 7/19/ 0 THERMC 4H 10O 2 0G 300.000 5000.000 1390.000 51 1.88587916E+01 2.11200987E-02-7.33205568E-06 1.14969842E-09-6.71656991E-14 2 -3.64236058E+04-7.20026458E+01 3.40587657E-01 6.52078069E-02-4.84840460E-05 3 1.91011830E-08-3.13833073E-12-3.00007960E+04 2.72835451E+01 4 PC4H9O2 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1385.000 41 1.57845448E+01 2.15210910E-02-7.44909017E-06 1.16558071E-09-6.79885609E-14 2 -1.60146054E+04-5.40388525E+01 1.94363650E+00 5.15513163E-02-3.28284400E-05 3 1.13064860E-08-1.70118606E-12-1.08358103E+04 2.13503149E+01 4 SC4H9O2 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1389.000 41 1.64031135E+01 2.09361006E-02-7.23393011E-06 1.13058996E-09-6.58938667E-14 2 -1.85074517E+04-5.77331636E+01 1.32689044E+00 5.62785583E-02-4.01717786E-05 3 1.57120967E-08-2.62948443E-12-1.31557057E+04 2.34069659E+01 4 PC4H9O 8/ 9/ 4 THERMC 4H 9O 1 0G 300.000 5000.000 1403.000 31 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1.99145784E-08-3.44416275E-12-3.26698755E+04 2.30901271E+01 4 C4H8OOH1-1 3/27/97 THERMC 4H 9O 2 0G 300.000 5000.000 1379.000 51 1.80477436E+01 1.92137176E-02-6.66503008E-06 1.04468117E-09-6.10170737E-14 2 -1.23069570E+04-6.33580990E+01 4.36087539E+00 4.46153162E-02-2.14784588E-05 3 3.14619957E-09 3.03152649E-13-6.89950326E+03 1.24757248E+01 4 C4H8OOH1-2 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1393.000 51 1.58327906E+01 2.07220436E-02-7.09869028E-06 1.10302045E-09-6.40251984E-14 2 -8.53034314E+03-5.04399828E+01 1.51698234E+00 5.44584331E-02-3.84524319E-05 3 1.48145523E-08-2.42809434E-12-3.49728423E+03 2.64916926E+01 4 C4H8OOH1-3 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1377.000 51 1.76442170E+01 1.91706536E-02-6.57168641E-06 1.02246571E-09-5.94304735E-14 2 -1.01859280E+04-6.17115813E+01 1.94106276E+00 5.18789351E-02-3.10411683E-05 3 8.63568881E-09-8.42841994E-13-4.34315962E+03 2.40230471E+01 4 C4H8OOH1-4 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1386.000 51 1.78623700E+01 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1.34229297E-08-1.92382914E-12-6.68916116E+03 2.54247554E+01 4 C4H8OOH2-4 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1390.000 51 1.84555673E+01 1.89543719E-02-6.59381457E-06 1.03538370E-09-6.05467101E-14 2 -1.13637100E+04-6.69839138E+01 1.01711681E+00 6.10560866E-02-4.65789185E-05 3 1.88024138E-08-3.15265575E-12-5.37391474E+03 2.63059691E+01 4 C4H8OOH1-2O2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1387.000 61 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H8OOH1-3O2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1387.000 61 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H8OOH1-4O2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1383.000 61 2.17116470E+01 2.11216172E-02-7.40101448E-06 1.16772959E-09-6.85139846E-14 2 -2.80483124E+04-7.95885249E+01 3.12351717E+00 6.46725908E-02-4.78357914E-05 3 1.89656817E-08-3.18025828E-12-2.14664300E+04 2.04322494E+01 4 C4H8OOH2-1O2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1387.000 61 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H8OOH2-3O2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1389.000 61 2.29951044E+01 1.99238919E-02-6.96326765E-06 1.09677832E-09-6.42747281E-14 2 -3.30095408E+04-8.71461958E+01 2.19248006E+00 7.36763430E-02-6.24428300E-05 3 2.79371307E-08-5.10126013E-12-2.61773538E+04 2.29568752E+01 4 C4H8OOH2-4O2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1387.000 61 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 NC4KET12 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1388.000 51 2.02458485E+01 1.76440360E-02-6.19054598E-06 9.77688024E-10-5.74053258E-14 2 -4.58141511E+04-7.52145443E+01 8.05387149E-01 6.52375119E-02-5.18373651E-05 3 2.13454896E-08-3.59860255E-12-3.92395961E+04 2.84908472E+01 4 NC4KET13 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1386.000 51 1.96430808E+01 1.80940566E-02-6.33063232E-06 9.97860399E-10-5.85076458E-14 2 -4.59588851E+04-7.16905094E+01 2.74883461E+00 5.86936745E-02-4.49605895E-05 3 1.83200130E-08-3.11765369E-12-4.01065878E+04 1.88072090E+01 4 NC4KET14 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1382.000 51 1.90283822E+01 1.86604765E-02-6.53616227E-06 1.03102482E-09-6.04833256E-14 2 -4.34678787E+04-6.80210373E+01 3.40797147E+00 5.37386096E-02-3.72613233E-05 3 1.36862855E-08-2.13798779E-12-3.77919233E+04 1.65580190E+01 4 NC4KET21 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1376.000 51 1.86231473E+01 1.90969401E-02-6.70745998E-06 1.05994690E-09-6.22564248E-14 2 -4.71929933E+04-6.55477892E+01 4.69785973E+00 4.83859623E-02-3.05576939E-05 3 1.02705744E-08-1.51713483E-12-4.18665528E+04 1.06715264E+01 4 NC4KET23 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1387.000 51 1.99512969E+01 1.79558596E-02-6.31230878E-06 9.98217386E-10-5.86636973E-14 2 -4.95585495E+04-7.43071328E+01 4.50575961E-01 6.48862527E-02-5.04446464E-05 3 2.03085220E-08-3.35952497E-12-4.28779359E+04 3.00153676E+01 4 NC4KET24 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1380.000 51 1.87707201E+01 1.89490823E-02-6.65182145E-06 1.05080860E-09-6.17069393E-14 2 -4.72319802E+04-6.73335107E+01 2.93007283E+00 5.39296076E-02-3.66164919E-05 3 1.30880106E-08-1.99245456E-12-4.14118815E+04 1.86567511E+01 4 C2H5COCH3 T09/10C 4 H 8 O 1 0 G 200.000 6000.000 1000.00 1 9.29655016E+00 2.29172746E-02-8.22048591E-06 1.32404838E-09-7.91751980E-14 2 -3.34442311E+04-2.04993263E+01 6.61978185E+00 8.51847835E-03 5.10322077E-05 3 -6.58433042E-08 2.49110484E-11-3.15251691E+04-1.09485469E+00-2.88403536E+04 4 C2H5COCH2 4/ 3/ 0 THERMC 4H 7O 1 0G 300.000 5000.000 1383.000 31 1.42098738E+01 1.57866459E-02-5.50529183E-06 8.65870540E-10-5.06913329E-14 2 -1.41284951E+04-4.87132911E+01 1.54013856E+00 4.39486258E-02-2.97002421E-05 3 1.05495313E-08-1.58598769E-12-9.50796505E+03 1.99706641E+01 4 CH2CH2COCH3 6/21/95 THERC 4H 7O 1 0G 300.000 5000.000 1380.00 31 1.24694368E+01 1.71022143E-02-5.92156726E-06 9.26816806E-10-5.40730504E-14 2 -1.01378242E+04-3.62186375E+01 2.40255609E+00 3.67294268E-02-1.97316510E-05 3 5.07323216E-09-4.99655275E-13-6.15006886E+03 1.93993386E+01 4 CH3CHCOCH3 4/ 3/ 0 THERMC 4H 7O 1 0G 300.000 5000.000 1384.000 31 1.31388032E+01 1.66091073E-02-5.76924215E-06 9.04978165E-10-5.28826527E-14 2 -1.51162098E+04-4.38876580E+01 8.12941079E-01 4.29256944E-02-2.69230252E-05 3 8.59326807E-09-1.13188129E-12-1.05247481E+04 2.32952685E+01 4 C2H3COCH3 6/19/95 THERMC 4H 6O 1 0G 300.000 5000.000 1386.00 21 1.25571995E+01 1.49672645E-02-5.20015351E-06 8.15864365E-10-4.76824406E-14 2 -2.14622958E+04-4.01434299E+01 2.45578501E-01 4.26432049E-02-2.91126822E-05 3 1.03478392E-08-1.53551381E-12-1.70305379E+04 2.64430799E+01 4 CH3CHOOCOCH3 6/27/95 C 4H 7O 3 0G 300.000 5000.000 1393.00 41 1.72170832E+01 1.76740453E-02-6.10387321E-06 9.53711693E-10-5.55757409E-14 2 -3.05280370E+04-5.67959657E+01 1.59405312E+00 5.74729487E-02-4.65071459E-05 3 2.01816805E-08-3.61175600E-12-2.53445178E+04 2.60857480E+01 4 CH2CHOOHCOCH3 6/27/95 C 4H 7O 3 0G 300.000 5000.000 1394.00 51 1.93158016E+01 1.56592602E-02-5.45395604E-06 8.57160086E-10-5.01582885E-14 2 -2.47752201E+04-6.70296581E+01 1.55204769E+00 6.08201262E-02-5.04704383E-05 3 2.16347587E-08-3.75674081E-12-1.89563540E+04 2.71011896E+01 4 NC3H7CHO T05/09 C 4H 8O 1 0G 200.000 6000.000 1000.00 1 1.02351219E+01 2.32201057E-02-8.46144199E-06 1.37589764E-09-8.27046434E-14 2 -3.00345804E+04-2.82583105E+01 5.30068149E+00 5.00213349E-03 8.12219686E-05 3 -1.07815910E-07 4.25781054E-11-2.71198341E+04 4.93592991E+00-2.47924787E+04 4 NC3H7CO 9/27/95 THERMC 4H 7O 1 0G 300.000 5000.000 1380.00 31 1.30026331E+01 1.63104877E-02-5.57642899E-06 8.65670629E-10-5.02255667E-14 2 -1.25523385E+04-4.02608515E+01 2.67256826E+00 3.71198825E-02-2.06862859E-05 3 5.48873888E-09-5.35864183E-13-8.58050888E+03 1.64848950E+01 4 C3H6CHO-1 9/27/95 THERMC 4H 7O 1 0G 300.000 5000.000 1379.000 31 1.30322954E+01 1.62418373E-02-5.54388124E-06 8.59723685E-10-4.98459726E-14 2 -6.45915975E+03-3.92399021E+01 2.67672303E+00 3.73064128E-02-2.11281405E-05 3 5.80472681E-09-6.09688236E-13-2.49714183E+03 1.75750933E+01 4 C3H6CHO-2 11/15/95 THERMC 4H 7O 1 0G 300.000 5000.000 1682.000 31 1.11942816E+01 1.81806772E-02-6.35916662E-06 1.00727333E-09-5.93943618E-14 2 -6.86826460E+03-2.80298956E+01 2.95067531E+00 3.34223079E-02-1.45356815E-05 3 1.67282048E-09 2.62011555E-13-3.79034324E+03 1.74324072E+01 4 C3H6CHO-3 11/15/95 THERMC 4H 7O 1 0G 300.000 5000.000 1387.000 31 1.34301738E+01 1.62250792E-02-5.60631713E-06 8.76356273E-10-5.10864241E-14 2 -1.13561098E+04-4.47371262E+01 1.35168659E+00 4.23714083E-02-2.69123192E-05 3 8.70132567E-09-1.15287455E-12-6.91166610E+03 2.09381509E+01 4 C2H5CHCO 9/27/95 THERMC 4H 6O 1 0G 300.000 5000.000 1400.00 21 1.34100537E+01 1.38766678E-02-4.74130143E-06 7.35504188E-10-4.26457752E-14 2 -1.83790837E+04-4.45295352E+01 2.76600655E-01 4.82966593E-02-4.02376928E-05 3 1.76564254E-08-3.14365357E-12-1.41717351E+04 2.47118671E+01 4 SC3H5CHO 11/15/95 THERC 4H 6O 1 0G 300.000 5000.000 1390.000 21 1.31695904E+01 1.42484434E-02-4.90843998E-06 7.65789041E-10-4.45834896E-14 2 -2.04032613E+04-4.43673205E+01 4.35795171E-01 4.48719314E-02-3.36582931E-05 3 1.33066870E-08-2.17839128E-12-1.60394651E+04 2.37597452E+01 4 SC3H5CO 11/15/95 THERMC 4H 5O 1 0G 300.000 5000.000 1392.000 21 1.25514754E+01 1.22521948E-02-4.22382101E-06 6.59184896E-10-3.83818826E-14 2 -4.25349795E+03-4.02864145E+01 1.74191343E+00 3.97229536E-02-3.20061901E-05 3 1.38227925E-08-2.46272017E-12-6.64428100E+02 1.70762023E+01 4 IC4H10 G 8/00C 4 H 10 0 0 G 200.000 6000.00 1000.00 1 9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14 2 -2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 3 -1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00-1.62354727E+04 4 IC4H9 T 6/04C 4 H 9 0 0 G 200.000 6000.00 1000.00 1 9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14 2 4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 3 -5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 4 TC4H9 T 6/04C 4 H 9 0 0 G 200.000 6000.00 1000.00 1 6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2 2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4 IC4H8 T05/09C 4 H 8 0 0 G 200.000 6000.00 1000.00 1 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4 IC4H7 T05/04C 4 H 7 0 0 G 200.000 6000.00 1000.00 1 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4 IC4H9O2 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1387.000 41 1.59741221E+01 2.13534740E-02-7.39001105E-06 1.15624411E-09-6.74408046E-14 2 -1.72329304E+04-5.65302409E+01 1.21434293E+00 5.45388311E-02-3.67001593E-05 3 1.34131042E-08-2.11741793E-12-1.18482450E+04 2.34153048E+01 4 TC4H9O2 T04/08C 4 H 9 O 2 0 G 200.000 6000.00 1000.00 1 1.34566146E+01 2.40864396E-02-8.56308159E-06 1.36853372E-09-8.12706683E-14 2 -1.89690450E+04-4.18792381E+01 4.45494881E+00 2.89185105E-02 3.68274347E-05 3 -7.18116292E-08 3.18779709E-11-1.56103943E+04 9.17831465E+00-1.27983095E+04 4 TC4H8O2H-I 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1405.000 51 1.78060253E+01 1.84952716E-02-6.21268423E-06 9.52753962E-10-5.48010330E-14 2 -1.17555816E+04-6.40180236E+01 1.57469723E+00 6.04648659E-02-4.84991814E-05 3 2.05236181E-08-3.52974722E-12-6.54190901E+03 2.16852700E+01 4 IC4H8O2H-I 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1388.000 51 1.80246456E+01 1.93668264E-02-6.74676496E-06 1.06040129E-09-6.20506445E-14 2 -1.00858977E+04-6.57629693E+01 9.94784793E-01 5.89212240E-02-4.25202225E-05 3 1.61370574E-08-2.55904902E-12-4.08029057E+03 2.58950880E+01 4 IC4H8O2H-T 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1397.000 51 1.52395012E+01 2.06496983E-02-6.94791927E-06 1.06651097E-09-6.13782754E-14 2 -1.02271199E+04-4.70908585E+01 3.77633001E+00 4.50889269E-02-2.62423875E-05 3 7.74736900E-09-9.11520393E-13-5.98295842E+03 1.53503399E+01 4 IC4H8O 7/19/95 THERMC 4H 8O 1 0G 300.000 5000.000 1399.000 21 1.44624830E+01 1.80562860E-02-6.18008791E-06 9.59941341E-10-5.57132297E-14 2 -2.30230616E+04-5.61190165E+01-2.97373741E+00 6.24618637E-02-5.04348211E-05 3 2.13345360E-08-3.67382824E-12-1.73274318E+04 3.62336362E+01 4 CC4H8O 6/29/95 THERMC 4H 8O 1 0G 300.000 5000.000 1401.000 11 1.35131704E+01 1.91666441E-02-6.53902359E-06 1.01366570E-09-5.87546671E-14 2 -2.00311488E+04-5.22146967E+01-5.27768230E+00 6.52482242E-02-5.00209030E-05 3 1.97452179E-08-3.15605813E-12-1.37706522E+04 4.78500688E+01 4 TC4H9O T08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14 2 -1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 3 -7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04 4 IC4H9O A08/04C 4 H 9 O 1 0 G 200.000 6000.00 1000.00 1 1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14 2 -1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 3 -9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03 4 IC4H9O2H 7/19/ 0 THERMC 4H 10O 2 0G 300.000 5000.000 1388.000 51 1.84308794E+01 2.15337606E-02-7.48623965E-06 1.17499240E-09-6.86890788E-14 2 -3.51483277E+04-7.08030846E+01 2.44181899E-01 6.34027841E-02-4.49162379E-05 3 1.67406877E-08-2.61216478E-12-2.86959808E+04 2.72156229E+01 4 TC4H9O2H T02/10C 4 H 10 O 2 0 G 200.000 6000.00 1000.00 1 1.52702114E+01 2.56462637E-02-9.02796199E-06 1.43759278E-09-8.52381573E-14 2 -3.58539067E+04-5.44966764E+01 3.96033042E+00 4.06267078E-02 1.85652131E-05 3 -5.72128820E-08 2.73014984E-11-3.20467014E+04 7.55565609E+00-2.89963507E+04 4 IC4H7O 4/ 3/ 0 THERMC 4H 7O 1 0G 300.000 5000.000 1386.000 21 1.33457615E+01 1.61218588E-02-5.44376403E-06 8.38199374E-10-4.83608280E-14 2 6.11443644E+02-4.36818838E+01 1.74700687E+00 4.07783436E-02-2.44750243E-05 3 7.06502958E-09-7.51570589E-13 4.86979233E+03 1.94535999E+01 4 IC4H8OH 2/14/95 THERMC 4H 9O 1 0G 300.000 5000.000 1376.000 41 1.25605997E+01 2.10637488E-02-7.15019648E-06 1.10439262E-09-6.38428695E-14 2 -1.86203249E+04-3.67889430E+01 3.29612707E+00 3.47649647E-02-1.02505618E-05 3 -2.04641931E-09 1.18879408E-12-1.45627247E+04 1.58606320E+01 4 IO2C4H8OH 8/23/95 THERMC 4H 9O 3 0G 300.000 5000.000 1395.000 51 1.79798208E+01 2.13452115E-02-7.29108198E-06 1.13068846E-09-6.55402236E-14 2 -3.85769917E+04-6.23553522E+01 2.88826008E+00 5.80363124E-02-4.26690874E-05 3 1.71759332E-08-2.91842186E-12-3.33881503E+04 1.83381149E+01 4 IC3H7CHO 2/22/96 THERMC 4H 8O 1 0G 300.000 5000.000 1391.000 31 1.37501656E+01 1.83126722E-02-6.28572629E-06 9.78250756E-10-5.68538653E-14 2 -3.26936771E+04-4.77270548E+01-2.73021382E-01 4.89696307E-02-3.12770049E-05 3 1.00052945E-08-1.27512074E-12-2.76054737E+04 2.83451139E+01 4 TC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1389.000 21 1.31013047E+01 1.66391865E-02-5.68457623E-06 8.81808351E-10-5.11290161E-14 2 -1.30638647E+04-4.42705813E+01 1.87052762E+00 4.14869677E-02-2.66815701E-05 3 9.01531610E-09-1.27870633E-12-8.97730744E+03 1.66174178E+01 4 IC3H6CHO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33102250E+01 1.62097959E-02-5.57575891E-06 8.69003718E-10-5.05554202E-14 2 -7.62177931E+03-4.25050854E+01 5.21481767E-01 4.43114357E-02-2.86617314E-05 3 9.30319894E-09-1.20761563E-12-2.99677086E+03 2.68182130E+01 4 IC3H7CO 2/22/96 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.33305736E+01 1.61873930E-02-5.56711402E-06 8.67575951E-10-5.04696549E-14 2 -1.37307001E+04-4.33958746E+01 5.03452639E-01 4.41607510E-02-2.82139091E-05 3 8.93548675E-09-1.11327422E-12-9.07755468E+03 2.61991461E+01 4 TC4H8OOH-IO2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1386.000 61 2.26382889E+01 2.03246143E-02-7.12390770E-06 1.12425028E-09-6.59732993E-14 2 -3.24406877E+04-8.80387843E+01 2.17782096E+00 7.17785118E-02-5.88836046E-05 3 2.56759171E-08-4.61678643E-12-2.55622378E+04 2.07846231E+01 4 IC4H8OOH-IO2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1385.000 61 2.18969581E+01 2.09637874E-02-7.34664900E-06 1.15926594E-09-6.80225413E-14 2 -2.92664889E+04-8.20540807E+01 2.39424426E+00 6.76572549E-02-5.17083682E-05 3 2.10796041E-08-3.59960373E-12-2.24787495E+04 2.25029839E+01 4 IC4H8OOH-TO2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1386.000 61 2.26382889E+01 2.03246143E-02-7.12390770E-06 1.12425028E-09-6.59732993E-14 2 -3.24406877E+04-8.80387843E+01 2.17782096E+00 7.17785118E-02-5.88836046E-05 3 2.56759171E-08-4.61678643E-12-2.55622378E+04 2.07846231E+01 4 IC4KETII 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1387.000 51 1.95143059E+01 1.82377395E-02-6.38908606E-06 1.00801571E-09-5.91440350E-14 2 -4.46884836E+04-7.17167584E+01 1.15501614E+00 6.10622345E-02-4.49711323E-05 3 1.70514654E-08-2.65948602E-12-3.82747956E+04 2.69612235E+01 4 IC4KETIT 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1388.000 51 2.09369850E+01 1.71090955E-02-6.01892169E-06 9.52353863E-10-5.59926176E-14 2 -4.77819819E+04-8.27717611E+01 1.14243741E+00 6.33840797E-02-4.73084738E-05 3 1.77145373E-08-2.67265475E-12-4.09366796E+04 2.34844867E+01 4 IC4H7OH 4/ 8/97 THERMC 4H 8O 1 0G 300.000 5000.000 1384.000 31 1.35043419E+01 1.78646968E-02-5.99304371E-06 9.18717641E-10-5.28435302E-14 2 -2.58255688E+04-4.44645715E+01 1.69099899E+00 4.27168891E-02-2.49281695E-05 3 7.00961522E-09-7.23262828E-13-2.14512334E+04 1.99500833E+01 4 IC4H6OH 8/19/95 THERMC 4H 7O 1 0G 300.000 5000.000 1390.000 31 1.40310926E+01 1.55317541E-02-5.32754961E-06 8.28785902E-10-4.81545257E-14 2 -7.69378228E+03-4.76555306E+01 8.63371227E-01 4.68711282E-02-3.43580339E-05 3 1.33031052E-08-2.13914975E-12-3.14948305E+03 2.29075523E+01 4 IC3H5CHO 7/19/95 THERMC 4H 6O 1 0G 300.000 5000.000 1396.000 21 1.36203958E+01 1.37917192E-02-4.73370118E-06 7.36655226E-10-4.20097974E-14 2 -2.00025274E+04-4.73184531E+01 6.27183793E-01 4.66780254E-02-3.74430631E-05 3 1.58330542E-08-2.73952155E-12-1.57203117E+04 2.16034294E+01 4 IC3H5CO 4/ 3/ 0 THERMC 4H 5O 1 0G 300.000 5000.000 1397.000 21 1.30667437E+01 1.16704244E-02-3.99106523E-06 6.19498148E-10-3.59348249E-14 2 -3.36519344E+03-4.35803090E+01 1.85097069E+00 4.18855846E-02-3.62553731E-05 3 1.65690659E-08-3.05850846E-12 1.70381441E+02 1.53014433E+01 4 TC3H6OCHO 8/25/95 THERMC 4H 7O 2 0G 300.000 5000.000 1394.00 31 1.70371287E+01 1.54400645E-02-5.28332886E-06 8.21085347E-10-4.76898429E-14 2 -2.75871941E+04-6.37271230E+01 3.70830259E-01 5.38475661E-02-3.82477565E-05 3 1.32882237E-08-1.79228730E-12-2.18391262E+04 2.58142112E+01 4 IC3H6CO 03/03/95 THERMC 4H 6O 1 0G 300.000 5000.000 1397.00 41 1.32548232E+01 1.40142787E-02-4.78910215E-06 7.42924342E-10-4.30737566E-14 2 -2.00529779E+04-4.44810221E+01 2.28039055E+00 4.17016989E-02-3.25089661E-05 3 1.37243419E-08-2.40573132E-12-1.63939712E+04 1.38187714E+01 4 IC4H7OOH 7/19/95 THERMC 4H 8O 2 0G 300.000 5000.000 1392.00 41 1.69234564E+01 1.78396769E-02-6.14273279E-06 9.57895028E-10-5.57438304E-14 2 -2.00040686E+04-5.94746070E+01 2.99117402E+00 5.03349278E-02-3.56280061E-05 3 1.33952154E-08-2.11053409E-12-1.51095046E+04 1.54537413E+01 4 TC3H6OHCHO 8/ 1/95 THERMC 4H 8O 2 0G 300.000 5000.000 1396.00 41 1.70788996E+01 1.74005554E-02-5.93008112E-06 9.18860909E-10-5.32512140E-14 2 -5.38730427E+04-6.38638754E+01 2.10033500E-01 5.63086284E-02-3.95158669E-05 3 1.37780428E-08-1.89068805E-12-4.80402638E+04 2.67836070E+01 4 TC3H6OH 8/ 9/ 4 THERMC 3H 7O 1 0G 300.000 5000.000 1392.000 31 1.12222277E+01 1.36444398E-02-4.51406709E-06 7.10523275E-10-4.22690392E-14 2 -1.75350136E+04-3.18911926E+01 1.09670360E+00 3.80727565E-02-2.75022497E-05 3 1.07477493E-08-1.74895773E-12-1.40764487E+04 2.22475799E+01 4 IC3H5OH 8/ 1/95 THERMC 3H 6O 1 0G 300.000 5000.000 1374.00 21 1.07381025E+01 1.31698194E-02-4.41529622E-06 6.77009837E-10-3.89608901E-14 2 -2.47298321E+04-3.13634050E+01 1.58376391E+00 3.16215366E-02-1.73664942E-05 3 4.18927663E-09-2.79899620E-13-2.12643496E+04 1.88313766E+01 4 TC3H6O2CHO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1386.00 41 1.85534443E+01 1.68774389E-02-5.90752965E-06 9.31518085E-10-5.46345187E-14 2 -2.85447191E+04-6.82486667E+01 2.17883383E+00 5.41595832E-02-3.83435886E-05 3 1.38308104E-08-2.04190147E-12-2.27394154E+04 2.00751264E+01 4 TC3H6O2HCO 8/ 2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06472678E+01 1.48526500E-02-5.25104875E-06 8.33619219E-10-4.91256069E-14 2 -2.88719869E+04-7.95951389E+01 2.03864428E+00 5.80421003E-02-4.32123528E-05 3 1.58792094E-08-2.32209543E-12-2.24284673E+04 2.03680990E+01 4 IC3H5O2HCHO 8/2/95 THERMC 4H 7O 3 0G 300.000 5000.000 1387.00 51 2.06288832E+01 1.48625539E-02-5.25305276E-06 8.33772951E-10-4.91277401E-14 2 -2.27589076E+04-7.82962888E+01 2.05984770E+00 5.82331716E-02-4.37672100E-05 3 1.63249918E-08-2.43462051E-12-1.63496250E+04 2.13687921E+01 4 CH2CCH2OH 9/ 8/95 THERMC 3H 5O 1 0G 300.000 5000.000 1372.00 21 9.70702027E+00 1.13972660E-02-3.77993962E-06 5.75209277E-10-3.29229125E-14 2 9.13212884E+03-2.25012933E+01 2.88422544E+00 2.42428071E-02-1.14152268E-05 3 1.71775334E-09 1.42177454E-13 1.17935615E+04 1.52102335E+01 4 TC4H8CHO 9/ 7/95 THERMC 5H 9O 1 0G 300.000 5000.000 1397.00 41 1.79663933E+01 1.94207117E-02-6.67409451E-06 1.03969221E-09-6.04702651E-14 2 -1.33368585E+04-6.79819424E+01-9.58078294E-01 6.42003258E-02-4.70776827E-05 3 1.75737698E-08-2.64896151E-12-6.86582501E+03 3.33781112E+01 4 O2C4H8CHO 9/ 7/95 THERMC 5H 9O 3 0G 300.000 5000.000 1395.00 51 2.12629904E+01 2.14072282E-02-7.38342949E-06 1.15281523E-09-6.71508438E-14 2 -3.16854524E+04-7.99828703E+01 1.91847699E+00 6.67245869E-02-4.80871046E-05 3 1.78588690E-08-2.71163880E-12-2.49837984E+04 2.38577867E+01 4 O2HC4H8CO 9/ 7/95 THERMC 5H 9O 3 0G 300.000 5000.000 1394.00 61 2.38219630E+01 1.91411448E-02-6.67919154E-06 1.05127303E-09-6.15876805E-14 2 -3.23093973E+04-9.42580755E+01 1.82607262E+00 6.93466111E-02-4.93125140E-05 3 1.69848340E-08-2.26117657E-12-2.46578311E+04 2.41167544E+01 4 C3H5OH T06/10C 3 H 6 O 1 0 G 200.000 6000.00 1000.00 1 8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2 -1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3 -6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4 TIC4H7Q2-I 5/ 6/96 THERMC 4H 9O 4 0G 300.000 5000.000 1400.000 71 2.33848631E+01 1.87070035E-02-6.44021945E-06 1.00428123E-09-5.84468189E-14 2 -2.61180902E+04-8.76610135E+01 4.48426361E+00 6.61225007E-02-5.27349018E-05 3 2.18215585E-08-3.66788946E-12-1.98906586E+04 1.26719614E+01 4 IIC4H7Q2-I 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1394.000 71 2.30500244E+01 1.92149194E-02-6.66622576E-06 1.04495725E-09-6.10370520E-14 2 -2.32086881E+04-8.39949885E+01 4.93055661E+00 6.05819201E-02-4.23665566E-05 3 1.49122008E-08-2.10978665E-12-1.68415495E+04 1.36228018E+01 4 IIC4H7Q2-T 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1377.000 71 2.15070321E+01 2.05359839E-02-7.12383399E-06 1.11655053E-09-6.52112103E-14 2 -2.51117508E+04-7.43379783E+01 8.16274487E+00 4.34463050E-02-1.76972456E-05 3 4.88790666E-10 9.03915465E-13-1.96501749E+04 2.62067299E-01 4 IIC4H7Q2-T 7/15/96 THERMC 4H 9O 4 0G 300.000 5000.000 1377.000 71 1.59247008E+01 2.59703101E-02-8.86821278E-06 1.37514707E-09-7.97105419E-14 2 -2.60824218E+04-6.16997349E+01-1.67881131E+00 6.41231428E-02-3.96458285E-05 3 1.23445155E-08-1.53325385E-12-1.96474971E+04 3.39348804E+01 4 C5H11-1 8/ 4/ 4 THERMC 5H 11 0 0G 300.000 5000.000 1396.000 41 1.54992372E+01 2.38273176E-02-8.13845161E-06 1.26220569E-09-7.31730066E-14 2 -1.00988975E+03-5.58563592E+01-9.94216435E-01 5.99860809E-02-3.78318587E-05 3 1.21310895E-08-1.57042863E-12 4.97697538E+03 3.35998032E+01 4 NC5H12 8/ 4/ 4 THERMC 5H 12 0 0G 300.000 5000.000 1396.000 41 1.59247008E+01 2.59703101E-02-8.86821278E-06 1.37514707E-09-7.97105419E-14 2 -2.60824218E+04-6.16997349E+01-1.67881131E+00 6.41231428E-02-3.96458285E-05 3 1.23445155E-08-1.53325385E-12-1.96474971E+04 3.39348804E+01 4 C5H11-2 8/ 4/ 4 THERMC 5H 11 0 0G 300.000 5000.000 1391.000 41 1.48744992E+01 2.40593799E-02-8.15587903E-06 1.25867109E-09-7.27223868E-14 2 -2.14733945E+03-5.17907576E+01 7.25187788E-01 4.97343569E-02-2.18806076E-05 3 2.09007834E-09 6.62752863E-13 3.46418370E+03 2.67485348E+01 4 C5H11-3 8/ 4/ 4 THERMC 5H 11 0 0G 300.000 5000.000 1391.000 41 1.48744992E+01 2.40593799E-02-8.15587903E-06 1.25867109E-09-7.27223868E-14 2 -2.14733945E+03-5.24802393E+01 7.25187788E-01 4.97343569E-02-2.18806076E-05 3 2.09007834E-09 6.62752863E-13 3.46418370E+03 2.60590532E+01 4 C5H10-1 4/ 7/97 THERMC 5H 10 0 0G 300.000 5000.000 1392.000 31 1.45851539E+01 2.24072471E-02-7.63348025E-06 1.18188966E-09-6.84385139E-14 2 -1.00898205E+04-5.23683936E+01-1.06223481E+00 5.74218294E-02-3.74486890E-05 3 1.27364989E-08-1.79609789E-12-4.46546666E+03 3.22739790E+01 4 C5H10-2 4/ 7/97 THERMC 5H 10 0 0G 300.000 5000.000 1389.000 31 1.41109267E+01 2.28348272E-02-7.78626835E-06 1.20627491E-09-6.98795983E-14 2 -1.14336507E+04-5.01601163E+01-5.41560551E-01 5.39629918E-02-3.23508738E-05 3 9.77416037E-09-1.18534668E-12-5.98606169E+03 2.97142748E+01 4 C5H81-3 3/27/97 THERMC 5H 8 0 0G 300.000 5000.000 1396.000 21 1.45574490E+01 1.80939266E-02-6.21671892E-06 9.67920254E-10-5.62629326E-14 2 1.22365462E+03-5.43889766E+01-2.32617433E+00 6.38696042E-02-5.57052591E-05 3 2.58049480E-08-4.83405924E-12 6.55183321E+03 3.42036513E+01 4 C5H91-3 4/ 7/97 THERMC 5H 9 0 0G 300.000 5000.000 1392.000 21 1.41860454E+01 2.07128899E-02-7.06960617E-06 1.09607133E-09-6.35322208E-14 2 7.00496135E+03-5.14501773E+01-1.38013950E+00 5.57608487E-02-3.70143928E-05 3 1.26883901E-08-1.78538835E-12 1.25589824E+04 3.26441304E+01 4 C5H91-4 4/ 7/97 THERMC 5H 9 0 0G 300.000 5000.000 1379.000 31 1.39904314E+01 1.99962562E-02-6.73105937E-06 1.03447598E-09-5.96148983E-14 2 1.36075123E+04-4.58753046E+01 2.07302224E-01 4.75322572E-02-2.55232300E-05 3 5.70570808E-09-2.53926602E-13 1.88300100E+04 2.97527890E+01 4 C5H91-5 4/ 7/97 THERMC 5H 9 0 0G 300.000 5000.000 1392.000 31 1.41604486E+01 2.02710046E-02-6.90765357E-06 1.06972742E-09-6.19529514E-14 2 1.49795090E+04-4.72301324E+01-3.00352280E-01 5.29029897E-02-3.50199571E-05 3 1.21280172E-08-1.74459793E-12 2.01482388E+04 3.08938514E+01 4 C5H92-4 4/ 7/97 THERMC 5H 9 0 0G 300.000 5000.000 1389.000 21 1.37128284E+01 2.11391857E-02-7.22186145E-06 1.12036442E-09-6.49675872E-14 2 5.66079366E+03-4.92475603E+01-8.61323386E-01 5.23106875E-02-3.19282664E-05 3 9.73236622E-09-1.17585595E-12 1.10386471E+04 3.00928924E+01 4 C5H92-5 4/ 7/97 THERMC 5H 9 0 0G 300.000 5000.000 1389.000 31 1.36885460E+01 2.06966684E-02-7.05980383E-06 1.09401634E-09-6.33885833E-14 2 1.36345574E+04-4.50306538E+01 2.16350550E-01 4.94614176E-02-2.99438792E-05 3 9.17728978E-09-1.13613754E-12 1.86282306E+04 2.83575279E+01 4 C5H9O1-3 4/ 7/97 THERMC 5H 9O 1 0G 300.000 5000.000 1393.000 31 1.86270165E+01 1.85189638E-02-6.21111137E-06 9.52916260E-10-5.48704082E-14 2 -4.97349374E+03-7.09678919E+01-2.22532588E+00 6.97271843E-02-5.42285799E-05 3 2.13591167E-08-3.36511599E-12 1.91826163E+03 3.99711270E+01 4 C5H9O2-4 4/ 7/97 THERMC 5H 9O 1 0G 300.000 5000.000 1387.000 31 1.86104516E+01 1.87100216E-02-6.31627652E-06 9.73434030E-10-5.62316246E-14 2 -6.59575918E+03-7.05163465E+01-1.66449167E+00 6.51525448E-02-4.57159226E-05 3 1.55903830E-08-2.04144207E-12 4.10326271E+02 3.84890543E+01 4 C5H11O-1 4/ 7/97 THERMC 5H 11O 1 0G 300.000 5000.000 1391.000 41 1.73225378E+01 2.48217999E-02-8.48159842E-06 1.31587304E-09-7.63050620E-14 2 -1.83356880E+04-6.37681611E+01-9.02925873E-02 6.34116550E-02-4.09268668E-05 3 1.36982820E-08-1.89646466E-12-1.20333690E+04 3.05672313E+01 4 C5H11O-2 4/ 7/97 THERMC 5H 11O 1 0G 300.000 5000.000 1396.000 41 1.78183150E+01 2.44541516E-02-8.36505611E-06 1.29863054E-09-7.53356869E-14 2 -2.06350810E+04-6.67615213E+01-4.94527725E-01 6.73149844E-02-4.72324734E-05 3 1.75936532E-08-2.73651943E-12-1.42372243E+04 3.16370708E+01 4 C5H11O-3 4/ 7/97 THERMC 5H 11O 1 0G 300.000 5000.000 1396.000 41 1.78183150E+01 2.44541516E-02-8.36505611E-06 1.29863054E-09-7.53356869E-14 2 -2.06350810E+04-6.74510029E+01-4.94527725E-01 6.73149844E-02-4.72324734E-05 3 1.75936532E-08-2.73651943E-12-1.42372243E+04 3.09475892E+01 4 C5H11O2H-1 7/19/ 0 THERMC 5H 12O 2 0G 300.000 5000.000 1387.000 61 2.14180725E+01 2.62251472E-02-9.10691067E-06 1.42824507E-09-8.34473635E-14 2 -3.80401323E+04-8.39746734E+01 4.74596161E-01 7.38808098E-02-5.12216645E-05 3 1.87797149E-08-2.90291870E-12-3.05323779E+04 2.91362231E+01 4 C5H11O2H-2 7/19/ 0 THERMC 5H 12O 2 0G 300.000 5000.000 1390.000 61 2.21712264E+01 2.55540337E-02-8.86857346E-06 1.39034021E-09-8.12122040E-14 2 -4.06027396E+04-8.84830959E+01-2.68431172E-01 7.90975970E-02-5.89751277E-05 3 2.33029166E-08-3.83794655E-12-3.28329870E+04 3.17836191E+01 4 C5H11O2H-3 7/19/ 0 THERMC 5H 12O 2 0G 300.000 5000.000 1390.000 61 2.21712264E+01 2.55540337E-02-8.86857346E-06 1.39034021E-09-8.12122040E-14 2 -4.06027396E+04-8.84830959E+01-2.68431172E-01 7.90975970E-02-5.89751277E-05 3 2.33029166E-08-3.83794655E-12-3.28329870E+04 3.17836191E+01 4 C5H11O2-1 7/19/ 0 THERMC 5H 11O 2 0G 300.000 5000.000 1386.000 51 1.89702536E+01 2.60355552E-02-9.00706834E-06 1.40888868E-09-8.21618381E-14 2 -2.01253683E+04-6.97477616E+01 1.39788038E+00 6.52788893E-02-4.34224032E-05 3 1.57151743E-08-2.46631324E-12-1.36791222E+04 2.55411824E+01 4 C5H11O2-2 7/19/ 0 THERMC 5H 11O 2 0G 300.000 5000.000 1389.000 51 1.96655539E+01 2.53946113E-02-8.77477373E-06 1.37145913E-09-7.99350015E-14 2 -2.26521255E+04-7.38934310E+01 7.10786402E-01 7.03521821E-02-5.11565299E-05 3 2.03005197E-08-3.42470585E-12-1.59903126E+04 2.79113132E+01 4 C5H11O2-3 7/19/ 0 THERMC 5H 11O 2 0G 300.000 5000.000 1389.000 51 1.96655539E+01 2.53946113E-02-8.77477373E-06 1.37145913E-09-7.99350015E-14 2 -2.26521255E+04-7.38934310E+01 7.10786402E-01 7.03521821E-02-5.11565299E-05 3 2.03005197E-08-3.42470585E-12-1.59903126E+04 2.79113132E+01 4 C5H10OOH1-2 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1379.000 61 2.09225281E+01 2.34863057E-02-8.03644420E-06 1.24880724E-09-7.25227776E-14 2 -1.43245680E+04-7.79152904E+01 1.66304681E+00 6.42511734E-02-3.94124754E-05 3 1.15348101E-08-1.25128422E-12-7.22288006E+03 2.70063739E+01 4 C5H10OOH1-3 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1379.000 61 2.09225281E+01 2.34863057E-02-8.03644420E-06 1.24880724E-09-7.25227776E-14 2 -1.43245680E+04-7.79152904E+01 1.66304681E+00 6.42511734E-02-3.94124754E-05 3 1.15348101E-08-1.25128422E-12-7.22288006E+03 2.70063739E+01 4 C5H10OOH1-4 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1379.000 61 2.09225281E+01 2.34863057E-02-8.03644420E-06 1.24880724E-09-7.25227776E-14 2 -1.43245680E+04-7.79152904E+01 1.66304681E+00 6.42511734E-02-3.94124754E-05 3 1.15348101E-08-1.25128422E-12-7.22288006E+03 2.70063739E+01 4 C5H10OOH1-5 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1387.000 61 2.10114488E+01 2.40561226E-02-8.36616955E-06 1.31339875E-09-7.67917194E-14 2 -1.29757849E+04-7.89329903E+01 1.26957212E+00 6.92172253E-02-4.85626715E-05 3 1.80144791E-08-2.81415382E-12-5.92384799E+03 2.76017751E+01 4 C5H10OOH2-1 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1390.000 61 2.17441074E+01 2.33958311E-02-8.13002591E-06 1.27566943E-09-7.45598238E-14 2 -1.55260698E+04-8.33092449E+01 5.18861756E-01 7.44934918E-02-5.64622871E-05 3 2.26488673E-08-3.77612026E-12-8.22372586E+03 3.02858118E+01 4 C5H10OOH2-3 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1388.000 61 2.10899451E+01 2.37168023E-02-8.19006128E-06 1.27986065E-09-7.45974063E-14 2 -1.66702092E+04-7.91383677E+01 1.27092209E+00 6.82958985E-02-4.63421243E-05 3 1.61403755E-08-2.30884220E-12-9.58339948E+03 2.79668173E+01 4 C5H10OOH2-4 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1388.000 61 2.10899451E+01 2.37168023E-02-8.19006128E-06 1.27986065E-09-7.45974063E-14 2 -1.66702092E+04-7.91383677E+01 1.27092209E+00 6.82958985E-02-4.63421243E-05 3 1.61403755E-08-2.30884220E-12-9.58339948E+03 2.79668173E+01 4 C5H10OOH2-5 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1390.000 61 2.17441074E+01 2.33958311E-02-8.13002591E-06 1.27566943E-09-7.45598238E-14 2 -1.55260698E+04-8.33092449E+01 5.18861756E-01 7.44934918E-02-5.64622871E-05 3 2.26488673E-08-3.77612026E-12-8.22372586E+03 3.02858118E+01 4 C5H10OOH3-1 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1390.000 61 2.17441074E+01 2.33958311E-02-8.13002591E-06 1.27566943E-09-7.45598238E-14 2 -1.55260698E+04-8.33092449E+01 5.18861756E-01 7.44934918E-02-5.64622871E-05 3 2.26488673E-08-3.77612026E-12-8.22372586E+03 3.02858118E+01 4 C5H10OOH3-2 7/19/ 0 THRMC 5H 11O 2 0G 300.000 5000.000 1388.000 61 2.10899451E+01 2.37168023E-02-8.19006128E-06 1.27986065E-09-7.45974063E-14 2 -1.66702092E+04-7.91383677E+01 1.27092209E+00 6.82958985E-02-4.63421243E-05 3 1.61403755E-08-2.30884220E-12-9.58339948E+03 2.79668173E+01 4 C5H10O1-2 1/22/95 THERMC 5H 10O 1 0G 300.000 5000.000 1382.000 61 1.83450823E+01 2.15894287E-02-7.59914917E-06 1.20265688E-09-7.07149348E-14 2 -2.52918816E+04-7.38748127E+01-2.50915891E+00 7.02820905E-02-5.23078154E-05 3 2.05330738E-08-3.37999472E-12-1.79263879E+04 3.83402738E+01 4 C5H10O1-3 1/22/95 THERMC 5H 10O 1 0G 300.000 5000.000 1370.000 61 1.85051134E+01 2.17909650E-02-7.74803799E-06 1.23453810E-09-7.29327086E-14 2 -2.62151881E+04-7.74524221E+01-2.70067147E+00 6.51234466E-02-3.97863209E-05 3 1.12983558E-08-1.18141056E-12-1.81611984E+04 3.87589334E+01 4 C5H10O1-4 1/22/95 THERMC 5H 10O 1 0G 300.000 5000.000 1371.000 61 1.77074517E+01 2.24725523E-02-7.98404192E-06 1.27146816E-09-7.50866945E-14 2 -3.63066445E+04-7.27392560E+01-3.94205066E+00 6.68440102E-02-4.09940878E-05 3 1.17684771E-08-1.26029870E-12-2.80943137E+04 4.58617150E+01 4 C5H10O1-5 1/22/95 THERMC 5H 10O 1 0G 300.000 5000.000 1457.000 61 2.13684109E+01 1.97321411E-02-7.12842160E-06 1.14789888E-09-6.83162787E-14 2 -3.89834904E+04-1.00032176E+02-3.02904503E+00 6.01320166E-02-2.12072490E-05 3 -4.91313274E-09 3.07577547E-12-2.91028862E+04 3.64698785E+01 4 C5H10O2-3 1/22/95 THERMC 5H 10O 1 0G 300.000 5000.000 1385.000 61 1.89379846E+01 2.10434849E-02-7.40107577E-06 1.17069402E-09-6.88106356E-14 2 -2.76228814E+04-7.74017673E+01-3.03891874E+00 7.46406721E-02-5.91275018E-05 3 2.46307903E-08-4.24312686E-12-2.01088998E+04 4.00106761E+01 4 C5H10O2-4 1/22/95 THERMC 5H 10O 1 0G 300.000 5000.000 1376.000 61 1.91186278E+01 2.12169126E-02-7.53764833E-06 1.20035780E-09-7.08866585E-14 2 -2.85216189E+04-8.03408390E+01-3.50702064E+00 7.13707278E-02-4.99483546E-05 3 1.76515898E-08-2.56653255E-12-2.03198734E+04 4.22612571E+01 4 C5H10OOH1-2O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH1-3O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH1-4O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH1-5O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1385.000 71 2.48666576E+01 2.56688838E-02-8.97169324E-06 1.41315614E-09-8.28158711E-14 2 -3.21479218E+04-9.51211738E+01 2.81997434E+00 7.72690504E-02-5.67282509E-05 3 2.23236523E-08-3.71501383E-12-2.43447483E+04 2.35135259E+01 4 C5H10OOH2-1O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH2-3O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1389.000 71 2.62850175E+01 2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 3.07497216E-08-5.51132533E-12-2.90970365E+04 2.50297599E+01 4 C5H10OOH2-4O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1389.000 71 2.62850175E+01 2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 3.07497216E-08-5.51132533E-12-2.90970365E+04 2.50297599E+01 4 C5H10OOH2-5O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH3-1O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1387.000 71 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H10OOH3-2O2 7/19/ 0 TMC 5H 11O 4 0G 300.000 5000.000 1389.000 71 2.62850175E+01 2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 3.07497216E-08-5.51132533E-12-2.90970365E+04 2.50297599E+01 4 NC5KET12 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1389.000 61 2.34427049E+01 2.21540692E-02-7.74817880E-06 1.22107095E-09-7.15883644E-14 2 -4.99350593E+04-9.09970812E+01 5.64845658E-01 7.74889690E-02-6.00818427E-05 3 2.42432817E-08-4.02329880E-12-4.21262314E+04 3.12910774E+01 4 NC5KET13 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1387.000 61 2.27897549E+01 2.26387719E-02-7.89832354E-06 1.24260309E-09-7.27609759E-14 2 -5.00526193E+04-8.71676166E+01 2.53945153E+00 7.08645319E-02-5.32266350E-05 3 2.12906293E-08-3.56676536E-12-4.29988725E+04 2.14543054E+01 4 NC5KET14 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1387.000 61 2.27897549E+01 2.26387719E-02-7.89832354E-06 1.24260309E-09-7.27609759E-14 2 -5.00526193E+04-8.71676166E+01 2.53945153E+00 7.08645319E-02-5.32266350E-05 3 2.12906293E-08-3.56676536E-12-4.29988725E+04 2.14543054E+01 4 NC5KET15 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1383.000 61 2.21776239E+01 2.31939864E-02-8.09797899E-06 1.27464047E-09-7.46625107E-14 2 -4.75611599E+04-8.35091033E+01 3.22565144E+00 6.57620962E-02-4.52752542E-05 3 1.64810866E-08-2.54467139E-12-4.06876266E+04 1.90851234E+01 4 NC5KET21 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1379.000 61 2.17534680E+01 2.36666119E-02-8.28610759E-06 1.30663620E-09-7.66324076E-14 2 -5.12815467E+04-8.09340957E+01 4.56687437E+00 6.01978739E-02-3.82935508E-05 3 1.29220662E-08-1.89791227E-12-4.47703435E+04 1.29580830E+01 4 NC5KET23 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1387.000 61 2.31409808E+01 2.24801534E-02-7.87662916E-06 1.24282516E-09-7.29252729E-14 2 -5.36784029E+04-9.00538236E+01 1.09304151E-01 7.75997760E-02-5.94124810E-05 3 2.36744270E-08-3.89094338E-12-4.57495597E+04 3.32799795E+01 4 NC5KET24 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1385.000 61 2.25126387E+01 2.29495597E-02-8.02286486E-06 1.26389975E-09-7.40777420E-14 2 -5.38122195E+04-8.63788737E+01 2.19333641E+00 7.04050260E-02-5.15856312E-05 3 2.00741570E-08-3.28568948E-12-4.66368524E+04 2.29520202E+01 4 NC5KET25 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1382.000 61 2.19099644E+01 2.35018200E-02-8.22261497E-06 1.29606701E-09-7.59914647E-14 2 -5.13242006E+04-8.27708903E+01 2.76270425E+00 6.58724877E-02-4.45144578E-05 3 1.58213340E-08-2.38800145E-12-4.43093682E+04 2.11180678E+01 4 NC5KET31 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1382.000 61 2.17723599E+01 2.36116706E-02-8.25813864E-06 1.30129886E-09-7.62813000E-14 2 -5.13543364E+04-8.16385880E+01 3.14481499E+00 6.64310592E-02-4.75232545E-05 3 1.85573234E-08-3.11995924E-12-4.46228757E+04 1.89760116E+01 4 NC5KET32 7/19/ 0 THERMC 5H 10O 3 0G 300.000 5000.000 1387.000 61 2.29536744E+01 2.26192649E-02-7.91922638E-06 1.24883440E-09-7.32467701E-14 2 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7.16697462E-08-1.44385730E-11-3.44903827E+04 5.77087257E+01 4 OC6H4OH 4/ 9/ 9 THERMC 6H 5O 2 0G 300.000 5000.000 1403.000 11 2.22718210E+01 1.21038561E-02-4.18429526E-06 6.54475399E-10-3.81746504E-14 2 -2.34827539E+04-9.61035467E+01-8.02205657E+00 1.09403210E-01-1.23489276E-04 3 6.56286805E-08-1.31527870E-11-1.55949156E+04 5.72175202E+01 4 P-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 1.82799770E+01 1.59280974E-02-5.50765220E-06 8.61649836E-10-5.02677539E-14 2 -6.25907994E+01-7.25809444E+01-3.29683290E+00 7.27365977E-02-6.36158220E-05 3 2.80683553E-08-4.92279426E-12 6.73402222E+03 4.09349895E+01 4 O-OC6H5OJ WKM C 6O 2H 5 0G 300.000 5000.000 1400.000 01 1.84625733E+01 1.57607263E-02-5.44671499E-06 8.51765760E-10-4.96759541E-14 2 -1.72770226E+02-7.28742484E+01-2.65459198E+00 7.17179095E-02-6.31552372E-05 3 2.81132946E-08-4.97463333E-12 6.45283150E+03 3.81123139E+01 4 C#CC*CCJ GLAR C 5H 5 0 0G 300.000 5000.000 1396.000 11 1.41230912E+01 1.14233190E-02-3.95851276E-06 6.20128961E-10-3.62097887E-14 2 4.25158384E+04-5.02942871E+01-6.16143558E-01 5.06466579E-02-4.48561743E-05 3 2.02459419E-08-3.64542145E-12 4.71532377E+04 2.71623299E+01 4 C5H6-L 2/ 5/ 9 THERMC 5H 6 0 0G 300.000 5000.000 1372.000 21 1.29600892E+01 1.48953758E-02-5.23622902E-06 8.27916389E-10-4.86464523E-14 2 2.38180800E+04-4.25312093E+01 3.58448213E+00 3.24459626E-02-1.70150991E-05 3 4.22715914E-09-4.18452556E-13 2.76514681E+04 9.60644208E+00 4 CJ*CC*CC*O 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1396.000 21 1.62360823E+01 1.18297101E-02-4.11454219E-06 6.46026823E-10-3.77767639E-14 2 1.93499885E+04-5.83498817E+01-5.06628841E-01 6.04671965E-02-5.97396749E-05 3 2.96804228E-08-5.76240010E-12 2.42765544E+04 2.82994148E+01 4 C*CC*CCJ*O 2/ 5/ 9 THERMC 5H 5O 1 0G 300.000 5000.000 1399.000 11 1.53178248E+01 1.27352911E-02-4.35882964E-06 6.76912763E-10-3.92771371E-14 2 7.60582726E+03-5.43599625E+01-2.18492198E-01 5.92100223E-02-5.89241174E-05 3 2.97411920E-08-5.85244770E-12 1.20600764E+04 2.55968530E+01 4 CJ*CC*O 4/ 8/94 THERMC 3H 3O 1 0G 300.000 5000.000 1402.000 11 1.07482537E+01 6.19822688E-03-2.06130981E-06 3.14418872E-10-1.80309517E-14 2 1.51410162E+04-3.01266033E+01 1.46654466E+00 3.23390476E-02-3.05588208E-05 3 1.44081861E-08-2.65600505E-12 1.78850058E+04 1.80850321E+01 4 C5H3O TAK0905C 5H 3O 1 0G 300.000 3500.000 1500.00 1 1.19961781E+01 1.34287065E-02-5.90045309E-06 1.22553862E-09-9.86114716E-14 2 2.89592010E+04-4.07548249E+01-3.03242604E+00 5.43937201E-02-4.95018348E-05 3 2.25523751E-08-4.10727920E-12 3.35644081E+04 3.78374823E+01 4 C5H7 1/22/ 9 WKM C 5H 7 0 0G 300.000 5000.000 1377.000 31 1.36630213E+01 1.68061358E-02-5.98746539E-06 9.55341072E-10-5.64951981E-14 2 1.27238941E+04-5.46331286E+01-6.75118368E+00 6.06461693E-02-4.01260152E-05 3 1.22051562E-08-1.33459844E-12 2.01365277E+04 5.62694938E+01 4 OC5H7O 1/22/ 9 WKM C 5H 7O 2 0G 300.000 5000.000 1375.000 31 1.65416953E+01 1.86677673E-02-6.44836048E-06 1.00787611E-09-5.87521858E-14 2 -2.82017168E+04-5.47258181E+01 4.88394767E+00 4.03401300E-02-1.97774150E-05 3 3.68903501E-09-3.40202384E-14-2.35295942E+04 9.97070337E+00 4 C*CCJC*COH 10/6/95 Z&B C 5H 7O 1 0G 300.000 5000.000 1397.000 31 1.67465815E+01 1.58357240E-02-5.44954706E-06 8.49881387E-10-4.94743246E-14 2 -4.30972870E+03-6.19378748E+01-2.91175436E+00 6.69362484E-02-5.71603047E-05 3 2.48753749E-08-4.33243894E-12 1.96441523E+03 4.17454344E+01 4 C*CC*CCJ Z&B C 5H 7 0 0G 300.000 5000.000 1386.000 21 1.47302883E+01 1.59030900E-02-5.57729508E-06 8.80604825E-10-5.16963733E-14 2 1.74050791E+04-5.42670706E+01-1.60087476E+00 5.38764703E-02-3.96302225E-05 3 1.49599474E-08-2.31995284E-12 2.31199746E+04 3.35492960E+01 4 C*CC*CC 3/1/95 Z&B C 5H 8 0 0G 300.000 5000.000 1395.000 21 1.41303131E+01 1.81877961E-02-6.19208788E-06 9.58333792E-10-5.54785472E-14 2 2.25907168E+03-5.11705577E+01-1.19376866E+00 5.65474329E-02-4.39472481E-05 3 1.82341266E-08-3.12226566E-12 7.36084709E+03 3.02808980E+01 4 C*CC*CCOH 1/23/ 9 WKM C 5H 8O 1 0G 300.000 5000.000 1396.000 31 1.63079670E+01 1.79957763E-02-6.03115896E-06 9.23992259E-10-5.31254053E-14 2 -1.58204603E+04-5.84137244E+01-5.31488384E-01 6.06983915E-02-4.81499862E-05 3 2.00308244E-08-3.38987282E-12-1.03301302E+04 3.07961436E+01 4 C*CCJC*O Z&B C 4H 5O 1 0G 300.000 5000.000 1385.000 11 1.22833215E+01 1.26428506E-02-4.31034879E-06 6.68415867E-10-3.87693974E-14 2 1.86818728E+03-3.84807909E+01-4.83886977E-01 4.23431670E-02-3.05389089E-05 3 1.11441978E-08-1.63863920E-12 6.28635090E+03 3.00860103E+01 4 OC4H6O 1/23/ 9 WKM C 4H 6O 2 0G 300.000 5000.000 1382.000 31 1.41894774E+01 1.53345510E-02-5.24594862E-06 8.14655154E-10-4.72759368E-14 2 -4.10001835E+04-4.43771751E+01 4.21628848E+00 3.57422725E-02-2.04226185E-05 3 5.63821367E-09-5.88888993E-13-3.72055911E+04 1.02814620E+01 4 OC4H5O 1/23/ 9 WKM C 4H 5O 2 0G 300.000 5000.000 1388.000 21 1.32138775E+01 1.37339051E-02-4.62639517E-06 7.10941370E-10-4.09538499E-14 2 -2.16535271E+04-3.64185255E+01 4.60550978E+00 3.30498712E-02-2.13102363E-05 3 7.37021089E-09-1.08289438E-12-1.85460831E+04 1.01599453E+01 4 HOC*CC*O 1/26/ 9 WKM C 3H 4O 2 0G 300.000 5000.000 1413.000 21 1.66505478E+01 6.11745137E-03-2.09080785E-06 3.24985683E-10-1.88875073E-14 2 -3.82179939E+04-6.36794754E+01-2.01837189E+00 6.26539783E-02-6.73359280E-05 3 3.39430425E-08-6.48917648E-12-3.31367523E+04 3.18162860E+01 4 HOC*CCJ*O 1/26/ 9 WKM C 3H 3O 2 0G 300.000 5000.000 1414.000 11 1.52720985E+01 5.02586331E-03-1.68408578E-06 2.58390706E-10-1.48849424E-14 2 -1.98506828E+04-5.54641734E+01 6.07270082E-01 4.96011303E-02-5.32300885E-05 3 2.68392951E-08-5.13094510E-12-1.58814562E+04 1.94817133E+01 4 C2H2OH H 3C 2O 1 0G 300.00 5000.00 1000.00 1 6.81339897E+00 8.05827723E-03-3.11728612E-06 5.54590896E-10-3.71804255E-14 2 1.31583034E+04-1.09863525E+01 5.62397968E-01 2.64598620E-02-2.28453705E-05 3 9.14478695E-09-1.06711936E-12 1.48374643E+04 2.10439544E+01 4 O2CCHOOJ Z&B C 2H 1O 4 0G 300.000 5000.000 1682.000 01 1.09910849E+01 7.46985861E-03-2.75568271E-06 4.51353051E-10-2.72108652E-14 2 -3.51335323E+04-2.11652231E+01 8.91497688E+00 8.60571847E-03 5.24416766E-07 3 -2.79301331E-09 7.62963051E-13-3.40867754E+04-8.72978273E+00 4 HCOH MAR94 C 1H 2O 1 0G 300. 5000. 1398. 1 9.18749272E+00 1.52011152E-03-6.27603516E-07 1.09727989E-10-6.89655128E-15 2 7.81364593E+03-2.73434214E+01-2.82157421E+00 3.57331702E-02-3.80861580E-05 3 1.86205951E-08-3.45957838E-12 1.12956672E+04 3.48487757E+01 4 C2H3OH 2/ 3/ 9 THERMC 2H 4O 1 0G 300.000 5000.000 1410.000 11 8.32598158E+00 8.03387281E-03-2.63928405E-06 3.98410726E-10-2.26551155E-14 2 -1.83221436E+04-2.02080305E+01-1.27972260E-01 3.38506073E-02-3.30644935E-05 3 1.64858739E-08-3.19935455E-12-1.59914544E+04 2.30438601E+01 4 O2CH2CHO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1393.000 01 1.11807543E+01 9.14479256E-03-3.15089833E-06 4.91944238E-10-2.86639180E-14 2 -1.55790331E+04-2.87892740E+01-1.29465843E+00 4.44936393E-02-4.26577074E-05 3 2.07391950E-08-3.96828771E-12-1.18275628E+04 3.60778797E+01 4 HO2CH2CO BOZ_03C 2H 3O 3 0G 300.000 5000.000 1386.000 01 1.04146322E+01 1.12680116E-02-5.17494839E-06 1.00333285E-09-6.68165911E-14 2 -1.40955672E+04-2.27894400E+01 2.22681686E+00 3.56781380E-02-3.26401909E-05 3 1.47651988E-08-2.64794380E-12-1.18735095E+04 1.91581197E+01 4 NH2OH ATcT/AN 1.H 3.O 1. 0.G 200.000 6000.000 1000. 1 3.88112502E+00 8.15708448E-03-2.82615576E-06 4.37930933E-10-2.52724604E-14 2 -6.86018419E+03 3.79156136E+00 3.21016092E+00 6.19671676E-03 1.10594948E-05 3 -1.96668262E-08 8.82516590E-12-6.58148481E+03 7.93293571E+00-5.28593988E+03 4 CH2NO MELIUS 88 H 2N 1C 1O 1G 300.000 5000.000 1394.000 01 ! drawn from DB00 6.93551152E+00 5.19106959E-03-1.80090529E-06 2.82284906E-10-1.64876420E-14 2 1.78889823E+04-1.16990566E+01 1.35048335E+00 1.95270193E-02-1.62924222E-05 3 7.08039958E-09-1.24896699E-12 1.97105070E+04 1.78571822E+01 4 C2H5NO 0C 2H 5N 1O 1G 350.000 3000.000 1000.00 1 ! pm 0910 0.32231341E+01 0.25156438E-01-0.12873587E-04 0.31852738E-08-0.30895042E-12 2 0.29056127E+04 0.96628646E+01 0.11950305E+01 0.28461203E-01-0.10619260E-04 3 -0.31252611E-08 0.24705957E-11 0.35516159E+04 0.20649205E+02 4 CH3CHNO 0C 2H 4N 1O 1G 350.000 3000.000 1000.00 1 ! pm 1002 0.37475482E+01 0.21279652E-01-0.10979616E-04 0.27359216E-08-0.26695384E-12 2 0.11741152E+05 0.70847455E+01 0.19222825E+01 0.24433726E-01-0.94902429E-05 3 -0.24039831E-08 0.20547696E-11 0.12313554E+05 0.16927344E+02 4 C2H3NO 0C 2H 3N 1O 1G 350.000 3000.000 1000.00 1 ! pm 0910 0.44874076E+01 0.17018159E-01-0.88619463E-05 0.22308272E-08-0.21983603E-12 2 0.17646007E+05 0.23441725E+01 0.78213381E+00 0.28625095E-01-0.21451110E-04 3 0.74094437E-08-0.71095030E-12 0.18547770E+05 0.21023516E+02 4 CHCHNO 0C 2H 2N 1O 1G 350.000 3000.000 1000.00 1 ! pm 1002 0.59152904E+01 0.12104998E-01-0.64464741E-05 0.16555687E-08-0.16598290E-12 2 0.48091598E+05-0.35748661E+01 0.16676729E+01 0.27998607E-01-0.28641596E-04 3 0.15355456E-07-0.33167395E-11 0.48995965E+05 0.17191648E+02 4 C2H5NO2 T04/98C 2H 5N 1O 2G 200.00 6000.00 1000. 1 !BURCAT 9.21849299E+00 1.62001532E-02-5.98159944E-06 9.81277173E-10-5.93455530E-14 2 !H298 =-24.02 kcal/mol -1.68676292E+04-2.07232926E+01 3.37137598E+00 1.37914267E-02 3.84687528E-05 3 !S298 = 76.60 cal/mol/K -6.02380553E-08 2.49654782E-11-1.43330647E+04 1.40009494E+01-1.24822894E+04 4 ! CH2CH2NO2 0C 2H 4N 1O 2G 350.000 3000.000 1000.00 1 ! pm 1002 0.62184105E+01 0.22024026E-01-0.11471041E-04 0.28887966E-08-0.28483642E-12 2 0.10142133E+05-0.30128314E+01 0.11981474E+01 0.38371155E-01-0.30390851E-04 3 0.11768081E-07-0.15711767E-11 0.11332882E+05 0.22140517E+02 4 CH3CHNO2 0C 2H 4N 1O 2G 350.000 3000.000 1000.00 1 ! pm 1002 0.57540282E+01 0.22907291E-01-0.12061343E-04 0.30609884E-08-0.30346044E-12 2 0.47458801E+04-0.56053426E+00 0.94831102E+00 0.37343040E-01-0.26534288E-04 3 0.79224985E-08-0.32205809E-12 0.59463796E+04 0.23821053E+02 4 C2H3NO2 burcat97C 2H 3N 1O 2G 200.000 6000.000 1000 1 1.00660026E+01 1.04932532E-02-3.92096997E-06 6.47758885E-10-3.93529661E-14 2 -3.10704319E+02-2.61804452E+01 2.75930739E+00 1.70703761E-02 2.37349272E-05 3 -4.77968933E-08 2.14789743E-11 2.29629458E+03 1.46559809E+01 4.00308858E+03 4 CHCHNO2 0C 2H 2N 1O 2G 350.000 3000.000 1000.00 1 ! pm 1002 0.68075157E+01 0.15118796E-01-0.82669257E-05 0.21672431E-08-0.22075930E-12 2 0.32280686E+05-0.70959103E+01 0.88897734E+00 0.36361028E-01-0.36482393E-04 3 0.18545634E-07-0.37073767E-11 0.33585989E+05 0.22065596E+02 4 ONCH2CHO 0C 2H 3N 1O 2G 350.000 3000.000 1000.00 1 ! pm 0910 0.54365766E+01 0.20264944E-01-0.10885511E-04 0.28024325E-08-0.28070866E-12 2 -0.77608120E+03 0.75803716E-01 0.21189084E+01 0.29042003E-01-0.17310678E-04 3 0.25922627E-08 0.89523736E-12 0.11213317E+03 0.17205039E+02 4 CHOCH2NO2 0C 2H 3N 1O 3G 350.000 3000.000 1000.00 1 ! pm 1004 0.62032917E+01 0.23468025E-01-0.12811358E-04 0.33398239E-08-0.33778980E-12 2 -0.23842616E+05-0.29895846E+01 0.16373070E+01 0.35400094E-01-0.21211658E-04 3 0.26081542E-08 0.14280950E-11-0.22612825E+05 0.20621619E+02 4 CH3CONO 0C 2H 3N 1O 2G 350.000 3000.000 1000.00 1 ! pm 0910 0.59240236E+01 0.19274979E-01-0.10196055E-04 0.25951404E-08-0.25775465E-12 2 -0.81908142E+04-0.11300900E+01 0.33696834E+01 0.25896630E-01-0.14734965E-04 3 0.20253705E-08 0.78361540E-12-0.75001606E+04 0.12092053E+02 4 ONCH2CH2OH 0C 2H 5N 1O 2G 350.000 3000.000 1000.00 1 ! pm 0910 0.53667400E+01 0.26172209E-01-0.13495711E-04 0.33738063E-08-0.33081322E-12 2 -0.95007588E+04-0.14959480E+01 0.22715547E+00 0.41113228E-01-0.27481260E-04 3 0.70801863E-08 0.14692161E-12-0.81919759E+04 0.24703906E+02 4 HNOH SAND 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 0.06396134E+02 0.01821067E-01-0.01870892E-05-0.07844472E-09 0.01444855E-12 2 0.07859615E+05-0.01040479E+03 0.02125274E+02 0.01066282E+00-0.07602589E-04 3 0.03081642E-07-0.05726498E-11 0.09553544E+05 0.01309672E+03 4 CH2NO2 BUR0302 T04/98C 1H 2N 1O 2G 200.00 6000.00 1000. 1 !BURCAT 7.67214886E+00 7.04674142E-03-2.55301211E-06 4.14646979E-10-2.49316782E-14 2 !H298 = 36.43 kcal/mol 1.52307521E+04-1.22510821E+01 2.46754293E+00 1.56130407E-02 4.71686464E-06 3 !S298 = 68.87 cal/mol/K -2.05123642E-08 1.02705094E-11 1.69015807E+04 1.59016345E+01 1.83372153E+04 4 ! CH3NO BUR0302 T12/92C 1H 3N 1O 1G 200.00 6000.00 1000. 1 !BURCAT 0.50677397E+01 0.93871079E-02-0.33958317E-05 0.55076729E-09-0.33095301E-13 2 !H298 = 18.88 kcal/mol 0.71852464E+04-0.10709779E+01 0.52463494E+01-0.68175691E-02 0.46713959E-04 3 !S298 = 62.33 cal/mol/K -0.53482743E-07 0.19916692E-10 0.79241319E+04 0.18687355E+01 0.95017371E+04 4 ! CH3NO2 BEN/GLA98 pg/melC 1H 3N 1O 2G 0300.00 4000.00 1500.00 1 !GLA/BEN99 updated 0.01090158E+03 0.04326381E-01-0.04203548E-05-0.01893071E-08 0.03417444E-12 2 !H298 =-16.8 +/-2.1 kcal/mol -1.36884891E+04-3.34142701E+01 0.03224717E+01 0.02665147E+00-0.01930574E-03 3 !S298 = 66.7 +/-2.0 cal/mol/K 0.07762620E-07-0.01398746E-10-9.57739615E+03 2.45791199E+01 4 ! CH3ONO A 5/05C 1H 3O 2N 1G 200.00 6000.00 1000. 1 !BURCAT 6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14 2 !H298 =-15.64 kcal/mol -1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05 3 !S298 = 72.38 cal/mol/K -4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01-7.87057806E+03 4 ! CH3ONO2 T05/98C 1H 3N 1O 3G 200.00 6000.00 1000. 1 !BURCAT 9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14 2 !H298 =-29.16 kcal/mol -1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 3 !S298 = 73.07 cal/mol/K -3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00-1.46737980E+04 4 ! CN C 1N 1 0 0G 200.00 6000.00 1000.0 1 3.39912871E+00 7.46548271E-04-1.41493637E-07 1.86747261E-11-1.26032174E-15 2 5.14665281E+04 4.67150296E+00 3.61256066E+00-9.53015376E-04 2.13757148E-06 3 -3.05000108E-10-4.70518899E-13 5.15179601E+04 3.98240466E+00 5.25707468E+04 4 CNO 103190C 1N 1O 1 G 0300.00 4000.00 1500.00 1 0.06328598E+02 0.07390401E-02-0.01110761E-05-0.01846498E-09 0.04400816E-13 2 0.04683387E+06-0.09091839E+02 0.03819863E+02 0.06416255E-01-0.05303312E-04 3 0.02308211E-07-0.04256414E-11 0.04775979E+06 0.04507300E+02 4 CN2 121686C 1N 2 G 0300.00 5000.00 1000.00 1 0.05567064E+02 0.02100501E-01-0.09010517E-05 0.01718572E-08-0.01206255E-12 2 0.05489968E+06-0.05630054E+02 0.03039964E+02 0.08812105E-01-0.07605508E-04 3 0.03554357E-07-0.08746100E-11 0.05563268E+06 0.07555298E+02 4 CNN 121286C 1N 2 G 0300.00 5000.00 1000.00 1 0.04785930E+02 0.02559554E-01-0.01003133E-04 0.01807149E-08-0.01227383E-12 2 0.06870411E+06-0.02953957E+01 0.03524436E+02 0.07271923E-01-0.08272698E-04 3 0.05628705E-07-0.01641576E-10 0.06899647E+06 0.05932445E+02 4 CH3CH2ONO T04/98C 2H 5N 1O 2G 200.00 6000.00 1000. 1 ! 9.21849299E+00 1.62001532E-02-5.98159944E-06 9.81277173E-10-5.93455530E-14 2 !H298 =-24.18 kcal/mol -1.65544389E+04-1.88591687E+01 3.37137598E+00 1.37914267E-02 3.84687528E-05 3 !S298 = 80.30 cal/mol/K -6.02380553E-08 2.49654782E-11-1.40198744E+04 1.58650733E+01 4 !Cp(CH3CH2ONO) = Cp(C2H5NO2)[BURCAT] CH3CH2ONO2 T05/98C 2H 5N 1O 3G 200.00 6000.00 1000. 1 !BURCAT 1.21360953E+01 1.70091385E-02-6.43739515E-06 1.07219880E-09-6.54950920E-14 2 !H298 =-37.04 kcal/mol -2.41902070E+04-3.71640527E+01 3.75721604E+00 1.93623098E-02 3.87534117E-05 3 !S298 = 78.59 cal/mol/K -6.64089530E-08 2.82505579E-11-2.08444383E+04 1.11813240E+01-1.86391453E+04 4 ! CH3CN BUR0302 T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 1000. 1 5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14 2 6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 3 -2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03 4 CH2CN BUR0302 T01/03C 2.H 2.N 1. 0.G 200.000 6000.000 1000. 1 6.14873620E+00 6.06600240E-03-2.17174620E-06 3.49750387E-10-2.09004207E-14 2 2.86491222E+04-6.59235995E+00 2.63064017E+00 1.73644377E-02-1.70284117E-05 3 9.86551140E-09-2.46033517E-12 2.95791691E+04 1.12776223E+01 3.10031788E+04 4 HCN 110193H 1C 1N 1 G 0300.00 4000.00 1000.00 1 0.03426457E+02 0.03924190E-01-0.01601138E-04 0.03161966E-08-0.02432850E-12 2 0.01485552E+06 0.03607795E+02 0.02417787E+02 0.09031856E-01-0.01107727E-03 3 0.07980141E-07-0.02311141E-10 0.01501044E+06 0.08222891E+02 4 HCNH 41687C 1H 2N 1 G 0300.00 4000.00 1000.00 1 0.04923293E+02 0.03332897E-01-0.03370897E-05-0.01901619E-08 0.03531825E-12 2 0.03132669E+06-0.01632509E+02 0.02759456E+02 0.06103387E-01 0.07713149E-05 3 -0.02063094E-07 0.01931920E-11 0.03217247E+06 0.01057489E+03 4 HCNO C 1H 1N 1O 1G 300.00 5000.00 1000.00 1 0.60356200E+01 0.40593330E-02-0.15887770E-05 0.29204810E-09-0.20230570E-13 2 0.18339880E+05-0.91024050E+01 0.24825640E+01 0.14813560E-01-0.13687980E-04 3 0.60469050E-08-0.87705910E-12 0.19281540E+05 0.90325330E+01 4 HNC 46.8 H 1C 1N 1 G 0300.00 5000.00 1500.00 1 0.05283464E+02 0.01092476E-01-0.01170865E-05-0.02308672E-09 0.03950673E-13 2 2.16142302E+04-0.06388218E+02 0.03592377E+02 0.05561340E-01-0.05936823E-04 3 0.03782329E-07-0.09365092E-11 2.22826802E+04 0.02732160E+02 4 HNCO C 1H 1N 1O 1G 300.00 5000.00 1000.00 1 0.53288440E+01 0.42143370E-02-0.16473930E-05 0.30184220E-09-0.20844800E-13 2 -0.15892150E+05-0.34500500E+01 0.34991880E+01 0.62636580E-02 0.31257680E-05 3 -0.86252000E-08 0.39133720E-11-0.15233280E+05 0.67449930E+01 4 HOCN C 1H 1N 1O 1G 300.00 5000.00 1000.00 1 0.48074750E+01 0.41918370E-02-0.16199240E-05 0.29436220E-09-0.20214190E-13 2 -0.33443110E+04 0.84660710E+00 0.47161980E+01-0.12249760E-02 0.15769070E-04 3 -0.18447440E-07 0.68406900E-11-0.30276870E+04 0.27314860E+01 4 HON HF MELIUS93H 1N 1O 1 0G 300.00 5000.00 1671.000 01 3.78577430E+00 2.86062728E-03-1.02423922E-06 1.64463139E-10-9.77943616E-15 2 2.93319701E+04 3.12193293E+00 3.33656431E+00 2.67682939E-03 5.61801303E-07 3 -1.11362279E-09 2.84076438E-13 2.95979751E+04 5.96343188E+00 4 HONO RUS 89H 1N 1O 2 0G 200.00 6000.00 1000. 1 !BURCAT 0.57919018E+01 0.36515212E-02-0.12928936E-05 0.20688716E-09-0.12315254E-13 2 !H298 =-18.74 kcal/mol -0.11565589E+05-0.40558233E+01 0.32141709E+01 0.81276869E-02 0.16602559E-05 3 !S298 = 60.72 cal/mol/K -0.95285182E-08 0.48715058E-11-0.10753237E+05 0.98219504E+01-0.94355439E+04 4 ! HONO2 T 8/03H 1N 1O 3 0G 200.00 6000.00 1000. 1 !BURCAT 8.03098942E+00 4.46958589E-03-1.72459491E-06 2.91556153E-10-1.80102702E-14 2 !H298 =-134.112+/-0.18 kJ/mol [ATcT(BURCAT)] -1.92821685E+04-1.62616720E+01 1.69329154E+00 1.90167702E-02-8.25176697E-06 3 !S298 = 63.76 cal/mol/K -6.06113827E-09 4.65236978E-12-1.73882411E+04 1.71839655E+01 4 ! HNO ATcT/AH 1N 1O 1 0G 200.00 6000.00 1000. 1 !BURCAT 3.16598124E+00 2.99958892E-03-3.94376786E-07-3.85344089E-11 7.07602668E-15 2 !H298 = 106.842+/-0.125 kJ/mol [ATcT(BURCAT)] 1.17654289E+04 7.64513642E+00 4.53525574E+00-5.68543377E-03 1.85198540E-05 3 !S298 = 52.80 cal/mol/K -1.71881225E-08 5.55818157E-12 1.16110981E+04 1.74318356E+00 4 ! HNO2 103190H 1N 1O 2 G 0300.00 4000.00 1500.00 1 !RAS/GLA08a 6.47963000E+00 1.99527400E-03-1.74038700E-07-9.69587200E-11 1.70148000E-14 2 !H298 = -9.80 kcal/mol [RAS/GLA08a] -7.80950291E+03-1.06771518E+01 1.93483800E+00 1.01003600E-02-4.96461600E-06 3 !S298 = 56.73 cal/mol/K [Sandia] 8.70112000E-10-2.32413500E-15-5.91571591E+03 1.47282082E+01 4 ! H2CN 41687H 2C 1N 1 G 0300.00 4000.00 1000.00 1 0.05209703E+02 0.02969291E-01-0.02855589E-05-0.01635550E-08 0.03043259E-12 2 0.02767711E+06-0.04444478E+02 0.02851661E+02 0.05695233E-01 0.01071140E-04 3 -0.01622612E-07-0.02351108E-11 0.02863782E+06 0.08992751E+02 4 H2NN DBOZ00M93/JBPM3 96 N 2H 2 0 0G 300.000 5000.000 1695.000 1 3.13531032E+00 5.68632569E-03-1.93983467E-06 3.01290501E-10-1.74978144E-14 2 3.33678346E+04 7.04815840E+00 2.88544262E+00 4.69495999E-03 7.01983230E-07 3 -1.53359038E-09 3.79345858E-13 3.36030690E+04 8.95096779E+00 4 H2NO 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 0.05673346E+02 0.02298837E-01-0.01774446E-05-0.01103482E-08 0.01859762E-12 2 0.05569325E+05-0.06153540E+02 0.02530590E+02 0.08596035E-01-0.05471030E-04 3 0.02276249E-07-0.04648073E-11 0.06868030E+05 0.01126651E+03 4 N 120186N 1 G 0300.00 5000.00 1000.00 1 0.02450268E+02 0.01066146E-02-0.07465337E-06 0.01879652E-09-0.01025984E-13 2 0.05611604E+06 0.04448758E+02 0.02503071E+02-0.02180018E-03 0.05420529E-06 3 -0.05647560E-09 0.02099904E-12 0.05609890E+06 0.04167566E+02 4 NCCN C 2N 20 00 0G 300.00 5000.00 1000.00 1 0.65480000E+01 0.39847100E-02-0.16342200E-05 0.30386000E-09-0.21110000E-13 2 0.34907200E+05-0.97360000E+01 0.42654600E+01 0.11922570E-01-0.13420140E-04 3 0.91923000E-08-0.27789400E-11 0.35478900E+05 0.17130000E+01 4 NCN 103190C 1N 2 G 0300.00 4000.00 1500.00 1 0.06652121E+02 0.06108034E-02-0.01389727E-05 0.02695549E-10 0.01669944E-13 2 0.05172403E+06-0.01138517E+03 0.03101270E+02 0.09981674E-01-0.09920701E-04 3 0.04758919E-07-0.08968626E-11 0.05285757E+06 0.07317579E+02 4 NCO C 1H 0N 1O 1G 300.00 5000.00 1000.00 1 0.51511740E+01 0.25379660E-02-0.10948080E-05 0.21129870E-09-0.15056170E-13 2 0.13463290E+05-0.33718940E+01 0.45124190E+01-0.32980770E-02 0.21963190E-04 3 -0.26656140E-07 0.10269190E-10 0.13994080E+05 0.17322690E+01 4 NH N 1H 1 0 0G 200.00 6000.00 1000.0 1 0.27836929E+01 0.13298429E-02-0.42478047E-06 0.78348504E-10-0.55044470E-14 2 0.42134514E+05 0.57407798E+01 0.34929084E+01 0.31179197E-03-0.14890484E-05 3 0.24816442E-08-0.10356967E-11 0.41894294E+05 0.18483277E+01 0.42940822E+05 4 NH2 121686N 1H 2 G 0300.00 5000.00 1000.00 1 0.02961311E+02 0.02932699E-01-0.09063600E-05 0.01617257E-08-0.01204200E-12 2 0.02191977E+06 0.05777878E+02 0.03432493E+02 0.03299540E-01-0.06613600E-04 3 0.08590947E-07-0.03572047E-10 0.02177228E+06 0.03090111E+02 4 NH3 121386N 1H 3 G 0300.00 5000.00 1000.00 1 0.02461904E+02 0.06059166E-01-0.02004977E-04 0.03136003E-08-0.01938317E-12 2 -0.06493270E+05 0.07472097E+02 0.02204352E+02 0.01011476E+00-0.01465265E-03 3 0.01447235E-06-0.05328509E-10-0.06525488E+05 0.08127138E+02 4 NNH 120186N 2H 1 G 0250.000 4000.00 1000.00 1 0.04415342E+02 0.01614388E-01-0.01632894E-05-0.08559846E-09 0.01614791E-12 2 0.02788029E+06 0.09042888E+01 0.03501344E+02 0.02053587E-01 0.07170410E-05 3 0.04921348E-08-0.09671170E-11 0.02833347E+06 0.06391837E+02 4 NO RUS 89N 1O 1 0 0G 200.00 6000.00 1000. 1 ! 3.26071234E+00 1.19101135E-03-4.29122646E-07 6.94481463E-11-4.03295681E-15 2 !H298 = 91.097+/-0.085 kJ/mol [ATcT(RUS/PIN06)] 9.89456954E+03 6.36900469E+00 4.21859896E+00-4.63988124E-03 1.10443049E-05 3 !S298 = 50.36 cal/mol/K [BURCAT] -9.34055507E-09 2.80554874E-12 9.81823786E+03 2.28060952E+00 4 !Cp [BURCAT] NO2 L 7/88N 1O 2 0 0G 200.00 6000.00 1000. 1 ! 4.88475400E+00 2.17239550E-03-8.28069090E-07 1.57475100E-10-1.05108950E-14 2 !H298 = 34.025+/-0.085 kJ/mol [ATcT(RUS/PIN06)] 2.29397777E+03-1.17416951E-01 3.94403120E+00-1.58542900E-03 1.66578120E-05 3 !S298 = 57.40 cal/mol/K [BURCAT] -2.04754260E-08 7.83505640E-12 2.87409757E+03 6.31199190E+00 4 !Cp [BURCAT] NO3 ATcT/AN 1O 3 0 0G 200.00 6000.00 1000. 1 !BURCAT 7.48347702E+00 2.57772064E-03-1.00945831E-06 1.72314063E-10-1.07154008E-14 2 !H298 = 17.83 kcal/mol 6.12990474E+03-1.41618136E+01 2.17359330E+00 1.04902685E-02 1.10472669E-05 3 !S298 = 60.37 cal/mol/K -2.81561867E-08 1.36583960E-11 7.81290905E+03 1.46022090E+01 8.97563416E+03 4 ! N2H2 121286N 2H 2 G 0300.00 5000.00 1000.00 1 0.03371185E+02 0.06039968E-01-0.02303854E-04 0.04062789E-08-0.02713144E-12 2 0.02418172E+06 0.04980585E+02 0.01617999E+02 0.01306312E+00-0.01715712E-03 3 0.01605608E-06-0.06093639E-10 0.02467526E+06 0.01379467E+03 4 N2H3 120186N 2H 3 G 0300.00 5000.00 1000.00 1 0.04441846E+02 0.07214271E-01-0.02495684E-04 0.03920565E-08-0.02298950E-12 2 0.01664221E+06-0.04275205E+01 0.03174204E+02 0.04715907E-01 0.01334867E-03 3 -0.01919685E-06 0.07487564E-10 0.01727270E+06 0.07557224E+02 4 N2H4 121286N 2H 4 G 0300.00 5000.00 1000.00 1 0.04977317E+02 0.09595519E-01-0.03547639E-04 0.06124299E-08-0.04029795E-12 2 0.09341219E+05-0.02962990E+02 0.06442606E+00 0.02749730E+00-0.02899451E-03 3 0.01745240E-06-0.04422282E-10 0.01045192E+06 0.02127789E+03 4 N2O 121286N 2O 1 G 0300.00 5000.00 1000.00 1 0.04718977E+02 0.02873714E-01-0.01197496E-04 0.02250552E-08-0.01575337E-12 2 0.08165811E+05-0.01657250E+02 0.02543058E+02 0.09492193E-01-0.09792775E-04 3 0.06263845E-07-0.01901826E-10 0.08765100E+05 0.09511222E+02 4 N2O3 L 4/90N 2O 3 0 0G 200.00 6000.00 1000. 1 !BURCAT 9.08583845E+00 3.37756330E-03-1.31583890E-06 2.30762329E-10-1.47151267E-14 2 !H298 = 86.090+/-0.18 kJ/mol [ATcT(BURCAT)] 7.20075967E+03-1.55361722E+01 5.81083964E+00 1.43330962E-02-1.96208597E-05 3 !S298 = 75.22 cal/mol/K 1.73060735E-08-6.46553954E-12 8.12100274E+03 1.20463136E+00 4 ! N2O4 ATcT AN 2O 4 0 0G 200.00 6000.00 1000. 1 !BURCAT 1.15752932E+01 4.01615532E-03-1.57178022E-06 2.68273657E-10-1.66921538E-14 2 !H298 = 10.785+/-0.17 kJ/mol [ATcT(BURCAT)] -2.96184070E+03-3.19488531E+01 3.02002271E+00 2.95904359E-02-3.01342572E-05 3 !S298 = 72.76 cal/mol/K 1.42360526E-08-2.44100411E-12-6.79967151E+02 1.18059714E+01 4 ! CH3NH2 SWS H 5C 1N 1 0G 300.000 5000.000 1387.000 1 ! DB00 5.23365618E+00 1.08525479E-02-3.65205276E-06 5.60552543E-10-3.22553444E-14 2 -5.52829576E+03-5.21507359E+00 1.69170293E+00 1.60389160E-02-4.99028441E-06 3 -3.83481304E-10 3.57345746E-13-3.94057426E+03 1.49835076E+01 4 CH3NH THERM92 H 4C 1N 1 0G 300.000 5000.000 1404.000 1 ! DB00 4.90528413E+00 8.50385569E-03-2.82356461E-06 4.29267836E-10-2.45297886E-14 2 1.94541503E+04-1.35290137E+00 1.53882571E+00 1.62436539E-02-9.89573425E-06 3 3.49954504E-09-5.53823621E-13 2.06715086E+04 1.68295527E+01 4 CH2NH MELIUS 88 H 3C 1N 1 0G 300.000 5000.000 1577.000 01 ! DB00 4.54737795E+00 7.17720948E-03-2.47935299E-06 3.87692351E-10-2.26113075E-14 2 8.64056516E+03-1.16687427E+00 2.81849510E+00 5.11983235E-03 6.38887146E-06 3 -6.61374671E-09 1.65531940E-12 9.88442597E+03 1.03390629E+01 4 CH2NH2 THERM92 H 4C 1N 1 0G 300.000 5000.000 1397.000 1 ! DB00 6.11432288E+00 7.69126269E-03-2.59025729E-06 3.97713575E-10-2.28883272E-14 2 1.55835138E+04-8.93053780E+00 2.56157769E+00 1.60730713E-02-1.05960335E-05 3 4.07638829E-09-6.95570548E-13 1.68563722E+04 1.01987687E+01 4 ! C5H5N PYRIDINE Burcat95C 5H 5N 1 0G 200.000 6000.000 1 0.1073727E+02 0.1841135E-01 -0.6708996E-05 0.1093709E-08 -0.6592811E-13 2 0.1151198E+05 -0.3558043E+02 0.1233368E+01 0.1408468E-01 0.7377504E-04 3 -0.1140587E-06 0.4843302E-10 0.1543952E+05 0.2041427E+02 0.1688253E+05 4 ! o-pyridyl radical C5H4N HF84.1 C 5H 4N 1 0G 300.000 5000.000 1 0.3525025E+01 0.3142446E-01 -0.1768948E-04 0.4752083E-08 -0.4938330E-12 2 0.3959501E+05 0.6745876E+01 -0.2997025E+01 0.4798459E-01 -0.2548475E-04 3 -0.3590096E-08 0.5616882E-11 0.4129882E+05 0.4038915E+02 4 C5H5NO abin97C 5H 5N 1O 1G 300.000 5000.000 1 0.7348611E+01 0.2909510E-01 -0.1558304E-04 0.3980656E-08 -0.3944735E-12 2 0.1375608E+05 -0.1401965E+02 -0.3750900E+01 0.6225605E-01 -0.4823441E-04 3 0.1347384E-07 0.7019960E-12 0.1656632E+05 0.4237867E+02 4 ! pyridoxy C5H4NO abin97C 5H 4N 1O 1G 300.000 5000.000 1 0.7348611E+01 0.2909510E-01 -0.1558304E-04 0.3980656E-08 -0.3944735E-12 2 0.1448467E+05 -0.1401965E+02 -0.3750900E+01 0.6225605E-01 -0.4823441E-04 3 0.1347384E-07 0.7019960E-12 0.1729490E+05 0.4237867E+02 4 C5H4NO2 dummy C 5H 4N 1O 2G 300.000 5000.000 1 0.7348611E+01 0.2909510E-01 -0.1558304E-04 0.3980656E-08 -0.3944735E-12 2 0.1448467E+05 -0.1401965E+02 -0.3750900E+01 0.6225605E-01 -0.4823441E-04 3 0.1347384E-07 0.7019960E-12 0.1729490E+05 0.4237867E+02 4 bNC4H4CO dummy C 5H 4N 1O 1G 300.000 5000.000 1 0.7348611E+01 0.2909510E-01 -0.1558304E-04 0.3980656E-08 -0.3944735E-12 2 0.1448467E+05 -0.1401965E+02 -0.3750900E+01 0.6225605E-01 -0.4823441E-04 3 0.1347384E-07 0.7019960E-12 0.1729490E+05 0.4237867E+02 4 C2H2NCO dummy C 3H 2N 1O 1G 300.000 5000.000 1 0.7348611E+01 0.2909510E-01 -0.1558304E-04 0.3980656E-08 -0.3944735E-12 2 0.1448467E+05 -0.1401965E+02 -0.3750900E+01 0.6225605E-01 -0.4823441E-04 3 0.1347384E-07 0.7019960E-12 0.1729490E+05 0.4237867E+02 4 C3H3ONCO dummy C 4H 3N 1O 2G 300.000 5000.000 1 0.7348611E+01 0.2909510E-01 -0.1558304E-04 0.3980656E-08 -0.3944735E-12 2 0.1448467E+05 -0.1401965E+02 -0.3750900E+01 0.6225605E-01 -0.4823441E-04 3 0.1347384E-07 0.7019960E-12 0.1729490E+05 0.4237867E+02 4 PYRROLE MACKIEC 4H 5N 1 0G 300.000 5000.000 1 0.4622488E+01 0.2719798E-01 -0.1410058E-04 0.3543048E-08 -0.3489127E-12 2 0.1001630E+05 -0.2548939E+01 -0.4482290E+01 0.5543830E-01 -0.4277486E-04 3 0.1205277E-07 0.6850155E-12 0.1222479E+05 0.4334641E+02 4 PYRLNE abinitC 4H 5N 1 0G 300.000 5000.000 1 0.2918207E+01 0.3087272E-01 -0.1670529E-04 0.4335159E-08 -0.4374997E-12 2 0.1743375E+05 0.7212967E+01 -0.3296419E+01 0.4637535E-01 -0.2363448E-04 3 -0.4016148E-08 0.5565622E-11 0.1909400E+05 0.3938704E+02 4 ALLYLCN dummy C 4H 5N 1 0G 300.000 5000.000 1 0.2918207E+01 0.3087272E-01 -0.1670529E-04 0.4335159E-08 -0.4374997E-12 2 0.1743375E+05 0.7212967E+01 -0.3296419E+01 0.4637535E-01 -0.2363448E-04 3 -0.4016148E-08 0.5565622E-11 0.1909400E+05 0.3938704E+02 4 PYRLYL abinitC 4H 4N 1 0G 300.000 5000.000 1 0.4357642E+01 0.2437946E-01 -0.1294438E-04 0.3340415E-08 -0.3376067E-12 2 0.3278209E+05 0.4270973E+00 -0.3222223E+01 0.4748534E-01 -0.3473153E-04 3 0.7539379E-08 0.1736056E-11 0.3460693E+05 0.3865658E+02 4 AC3H4CN dummy C 4H 4N 1 0G 300.000 5000.000 1 0.2918207E+01 0.3087272E-01 -0.1670529E-04 0.4335159E-08 -0.4374997E-12 2 0.1743375E+05 0.7212967E+01 -0.3296419E+01 0.4637535E-01 -0.2363448E-04 3 -0.4016148E-08 0.5565622E-11 0.1909400E+05 0.3938704E+02 4 C3H5CN dummy C 4H 5N 1 0G 300.000 5000.000 1 0.2918207E+01 0.3087272E-01 -0.1670529E-04 0.4335159E-08 -0.4374997E-12 2 0.1743375E+05 0.7212967E+01 -0.3296419E+01 0.4637535E-01 -0.2363448E-04 3 -0.4016148E-08 0.5565622E-11 0.1909400E+05 0.3938704E+02 4 C4H4NO2 dummy C 4H 4N 1O 2G 300.000 5000.000 1 0.2918207E+01 0.3087272E-01 -0.1670529E-04 0.4335159E-08 -0.4374997E-12 2 0.1743375E+05 0.7212967E+01 -0.3296419E+01 0.4637535E-01 -0.2363448E-04 3 -0.4016148E-08 0.5565622E-11 0.1909400E+05 0.3938704E+02 4 C4H3NO2 dummy C 4H 3N 1O 2G 300.000 5000.000 1 0.2918207E+01 0.3087272E-01 -0.1670529E-04 0.4335159E-08 -0.4374997E-12 2 0.1743375E+05 0.7212967E+01 -0.3296419E+01 0.4637535E-01 -0.2363448E-04 3 -0.4016148E-08 0.5565622E-11 0.1909400E+05 0.3938704E+02 4 C4H4N dummy C 4H 4N 1 0G 300.000 5000.000 1 0.2918207E+01 0.3087272E-01 -0.1670529E-04 0.4335159E-08 -0.4374997E-12 2 0.1743375E+05 0.7212967E+01 -0.3296419E+01 0.4637535E-01 -0.2363448E-04 3 -0.4016148E-08 0.5565622E-11 0.1909400E+05 0.3938704E+02 4 H2CCHCN MACKIEC 3H 3N 1 0G 300.000 5000.000 1 0.3994863E+01 0.1770253E-01 -0.9276729E-05 0.2353519E-08 -0.2339470E-12 2 0.2003933E+05 0.4837265E+01 0.1067902E+01 0.2783930E-01 -0.2185202E-04 3 0.8662581E-08 -0.1172772E-11 0.2070017E+05 0.1933856E+02 4 HCCHCN MACKIEC 3H 2N 1 0G 300.000 5000.000 1 0.6103637E+01 0.1136825E-01 -0.6427330E-05 0.1899352E-08 -0.2227507E-12 2 0.4677404E+05 -0.4627659E+01 0.2633404E+01 0.2528379E-01 -0.3061750E-04 3 0.2237089E-07 -0.6943226E-11 0.4757610E+05 0.1237968E+02 4 HCCCN abinitC 3H 1N 1 0G 300.000 5000.000 1 0.6380507E+01 0.8001518E-02 -0.3985987E-05 0.9621834E-09 -0.9125383E-13 2 0.4348117E+05 -0.1036224E+02 0.1841208E+01 0.3161561E-01 -0.5062052E-04 3 0.4189673E-07 -0.1346762E-10 0.4419991E+05 0.1039655E+02 4 CH2CHCN BURC93C 3H 3N 1 0G 298.150 5000.000 1000.00 1 0.69065705E+01 0.10800137E-01-0.37628658E-05 0.63163169E-09-0.41239008E-13 2 0.19145754E+05-0.10479364E+02 0.11375668E+01 0.27608666E-01-0.21536835E-04 3 0.84150703E-08-0.10902334E-11 0.20699089E+05 0.19117727E+02 0.22091212E+05 4 CHCHCN BURC92C 3H 2N 1 0G 298.150 3000.000 1000.00 1 0.96001313E+01 0.38148554E-02-0.63228547E-06 0.00000000E+00 0.00000000E+00 2 0.45134563E+05-0.24709525E+02 0.42128781E+01 0.14484744E-01-0.59662404E-05 3 0.00000000E+00 0.00000000E+00 0.46964857E+05 0.45013912E+01 0.48812017E+05 4 CHCCN BURC92C 3H 1N 1 0G 298.150 3000.000 1000.00 1 0.88772204E+01 0.29716427E-02-0.54197830E-06 0.00000000E+00 0.00000000E+00 2 0.39418987E+05-0.23891571E+02 0.45374481E+01 0.12685759E-01-0.59612178E-05 3 0.00000000E+00 0.00000000E+00 0.40708114E+05-0.91798142E+00 0.42572130E+05 4 C3H4CN DUMMY C 4H 4N 1 0G 298.150 5000.000 1000.00 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 ! C6 species C6H6 SAND87C 6H 6 G 0300.00 5000.00 1000.00 1 0.01291074E+03 0.01723297E+00-0.05024211E-04 0.05893497E-08-0.01947521E-12 2 0.03664512E+05-0.05002699E+03-0.03138012E+02 0.04723103E+00-0.02962208E-04 3 -0.03262819E-06 0.01718692E-09 0.08890031E+05 0.03657573E+03 4 ! C6H5; Hf(298)=80.73 (Hippler et al, 26SIC); S, Cp Sandia Database 82489 C6H5 pg9705C 6H 5 G 0300.00 4000.00 1000.00 1 0.01577589E+03 0.09651109E-01-0.09429416E-05-0.05469111E-08 0.01026522E-11 2 0.03368123E+06-0.06176280E+03 0.01143557E+01 0.03627325E+00 0.01158286E-04 3 -0.02196965E-06 0.08463556E-10 0.03901479E+06 0.02380117E+03 4 C6H5O SAND89C 6H 5O 1 G 0300.00 4000.00 1000.00 1 0.01822639E+03 0.01003985E+00-0.09915668E-05-0.05672804E-08 0.01068372E-11 2 -0.02620846E+05-0.07361391E+03 0.01107497E+02 0.03956946E+00 0.08497295E-05 3 -0.02436311E-06 0.09650660E-10 0.03159672E+05 0.01973496E+03 4 C6H5OH SAND89C 6H 6O 1 G 0300.00 4000.00 1000.00 1 0.01821633E+03 0.01142427E+00-0.01096684E-04-0.06427442E-08 0.01198893E-11 2 -0.02053664E+06-0.07304234E+03 0.01391456E+02 0.03931958E+00 0.01777096E-04 3 -0.02277673E-06 0.08309659E-10-0.01472181E+06 0.01917813E+03 4 OC6H4O BURC97C 6H 4O 2 G 0200.00 6000.00 1000.00 1 1.43886617E+01 1.81624210E-02-6.69934678E-06 1.10097880E-09-6.67372266E-14 2 -2.12444054E+04-5.02572901E+01 3.79867882E+00 2.51676569E-02 3.79846917E-05 3 -7.06777516E-08 3.06126573E-11-1.72429606E+04 9.80455363E+00-1.47813882E-04 4 oOC6H4O S&Ppg C 6H 4O 2 G 0200.00 6000.00 1000.00 1 1.43886617E+01 1.81624210E-02-6.69934678E-06 1.10097880E-09-6.67372266E-14 2 -1.90451100E+04-5.02572901E+01 3.79867882E+00 2.51676569E-02 3.79846917E-05 3 -7.06777516E-08 3.06126573E-11-1.50436650E+04 9.80455363E+00-1.47813882E-04 4 OC6H3O Bozelli C 6H 3O 2 0G 300.000 5000.000 1390.000 1 1.87462885E+01 1.10879626E-02-3.98575907E-06 6.39750614E-10-3.79893976E-14 2 5.06913951E+03-7.64034638E+01-2.92931452E+00 6.73904031E-02-6.07462148E-05 3 2.68674840E-08-4.68719407E-12 1.19673113E+04 3.78968501E+01 4 C6H3O3 dummy C 6H 3O 3 0G 300.000 3000.000 1000.000 1 0.7292035E 01 0.9250200E-01 -0.5168641E-04 0.1362709E-07 -0.1381148E-11 2 0.1031673E 05 -0.1132738E 02 -0.1388958E 02 0.1720984E 00 -0.1700660E-03 3 0.9601888E-07 -0.2373253E-10 0.1503234E 05 0.9270736E 02 0.1721641E+05 4 C6H4 20387C 6H 4 G 0300.00 5000.00 1000.00 1 0.01006274E+03 0.01690304E+00-0.06473046E-04 0.01124081E-07-0.07307566E-12 2 0.05645373E+06-0.02969310E+03-0.01300485E+02 0.03866477E+00-0.03643944E-04 3 -0.02668581E-06 0.01450936E-09 0.06002907E+06 0.03124939E+03 4 !********C5 Cyclic species******** C5H7 BURC94C 5H 7 0 0G 298.150 5000.000 1000.000 1 0.12785659E+02 0.16457862E-01-0.48399641E-05 0.73814083E-09-0.46000369E-13 2 0.13869296E+05-0.44346243E+02-0.27323095E+01 0.40890569E-01 0.16006014E-04 3 -0.56085466E-07 0.26970736E-10 0.19024806E+05 0.40179407E+02 0.20070936E+05 4 !C5H7 * BOZZELLIC 5H 7 0 0G 300.000 5000.000 1405.000 01 !-0.62923619E+01 0.67232270E-01-0.52675271E-04 0.18993779E-07-0.22226972E-11 2 ! 0.19393624E+05 0.54878463E+02-0.62923619E+01 0.67232270E-01-0.52675271E-04 3 ! 0.18993779E-07-0.22226972E-11 0.19393624E+05 0.54878463E+02 4 C5H6 SAND87C 5H 6 G 0300.00 5000.00 1000.00 1 0.09689815E+02 0.01838262E+00-0.06264884E-04 0.09393377E-08-0.05087708E-12 2 0.01102124E+06-0.03122908E+03-0.03196739E+02 0.04081361E+00 0.06816505E-05 3 -0.03137459E-06 0.01577223E-09 0.01529068E+06 0.03869939E+03 4 C5H5 HIPP98H 5C 5 G 0300.00 5000.00 1000.00 1 0.01531094E+03 0.07473806E-01-0.05837458E-05-0.04386651E-08 0.07696839E-12 2 0.02799350E+06-0.05951593E+03 0.01531094E+03 0.07473806E-01-0.05837458E-05 3 -0.04386651E-08 0.07696839E-12 0.02799350E+06-0.05951593E+03 4 !C5H5 TAK0505C 5H 5 0 0G 298.150 3500.000 969.35 1 !1.33675715E+00 3.24793912E-02-1.67587774E-05 4.03514137E-09-3.70739036E-13 2 !3.00730524E+04 1.60315806E+01-3.97555452E+00 7.41370991E-02-1.11803345E-04 3 !9.04628776E-08-2.80999747E-11 3.01769405E+04 3.67153636E+01 4 !C5H6 T 1/90C 5H 6 0 0G 200.000 6000.000 1000. 1 ! 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 ! 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 !-0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16152485E+05 4 !C5H5O: CYC5H5O. Isomer from Bozzelli C5H5O * BOZELLI C 5H 5O 1 0G 300.000 5000.000 1395.000 1 -0.42339418E+01 0.62689654E-01-0.53048357E-04 0.22265999E-07-0.36577789E-11 2 0.20514408E+05 0.44208816E+02-0.42339418E+01 0.62689654E-01-0.53048357E-04 3 0.22265999E-07-0.36577789E-11 0.20514408E+05 0.44208816E+02 4 C5H5OH * BOZELLI C 5H 6O 1 0G 300.000 5000.000 1395.000 1 -0.43079135E+01 0.66328743E-01-0.56611345E-04 0.24137172E-07-0.40264343E-11 2 -0.57471924E+04 0.44996721E+02-0.43079135E+01 0.66328743E-01-0.56611345E-04 3 0.24137172E-07-0.40264343E-11-0.57471924E+04 0.44996721E+02 4 C5H4O CY BURC94C 5H 4O 1 0G 298.150 5000.000 1000.000 1 0.11414429E+02 0.15932396E-01-0.62163612E-05 0.10960337E-08-0.72060379E-13 2 0.25869594E+04-0.38872811E+02-0.40284484E+01 0.61012873E-01-0.55617657E-04 3 0.25221734E-07-0.44957412E-11 0.55775663E+04 0.40486998E+02-0.80011450E+03 4 C5H4OH BURC89C 5H 5O 1 0G 200.000 6000.000 1000.000 1 0.13367777E+02 0.15205911E-01-0.54592662E-05 0.88135325E-09-0.52774563E-13 2 0.31380515E+04-0.45920099E+02-0.12820812E+01 0.49040075E-01-0.13687402E-04 3 -0.29134476E-07 0.19006885E-10 0.61420727E+04 0.30797801E+02 0.10517228E+05 4 !C5H4OH T 8/99C 5H 5O 1 0G 200.000 6000.000 1000. 1 ! 1.33741248E+01 1.51996469E-02-5.45685046E-06 8.80944866E-10-5.27493258E-14 2 ! 2.20358027E+03-4.59569069E+01-1.28398054E+00 4.90298511E-02-1.35844414E-05 3 !-2.92983743E-08 1.90820619E-11 6.37364803E+03 3.08073591E+01 8.00114499E+03 4 C5H4 CY BURC94C 5H 4 0 0G 200.000 6000.000 1000. 1 0.10106809E+02 0.13457466E-01-0.48862383E-05 0.79465424E-09-0.47821691E-13 2 0.61714735E+05-0.30155332E+02 0.98338482E+00 0.21429446E-01 0.33390071E-04 3 -0.66941379E-07 0.30563346E-10 0.64905174E+05 0.20682801E+02 0.66327982E+05 4 ! C5H3O thermo taken from Bozzelli's mech C5H3O BOZELLI C 5H 3O 1 0G 300.000 5000.000 1394.000 01 1.37920307E+01 9.94676171E-03-3.53224669E-06 5.62416803E-10-3.32119217E-14 2 2.82749422E+04-5.06039865E+01-2.97900157E+00 5.40428052E-02-4.87013197E-05 3 2.18001279E-08-3.86113970E-12 3.35757242E+04 3.76713392E+01 4 ! C5H3 is cyclic. In none's mechanism we used the thermo of a linear compound C5H3 BUR94 C 5H 3O 0 0G 200.000 6000.000 1000.000 1 0.10397501E+02 0.10548283E-01-0.38462526E-05 0.62738447E-09-0.37836482E-13 2 0.79435481E+05-0.30539213E+02-0.30279743E+00 0.31376032E-01 0.30789383E-05 3 -0.35937535E-07 0.19474441E-10 0.82652282E+05 0.26395722E+02 0.83921947E+05 4 !C5H3 1,4DIYNE3YL BURC94C 5H 3 0 0G 200.000 6000.000 1000.000 1 ! 0.11453917E+02 0.92730586E-02-0.33071124E-05 0.53138989E-09-0.31710350E-13 2 ! 0.63604544E+05-0.32238569E+02-0.32458342E-01 0.59449660E-01-0.93606717E-04 3 ! 0.76931684E-07-0.24822627E-10 0.65960596E+05 0.22810663E+02 0.67906573E+05 4 ! ! ! *******C5 Linear species********* ! ! C5H8 (C=CC=CC) CH2CHCHCHCH3 BURC92C 5H 8 0 0G 298.150 3000.000 1000.000 1 0.19403114E+02 0.96325407E-02-0.15683147E-05 0.00000000E+00 0.00000000E+00 2 0.20635571E+03-0.80798713E+02-0.30882087E+00 0.48355898E-01-0.22284758E-04 3 0.00000000E+00 0.00000000E+00 0.72982329E+04 0.26828785E+02 0.91585433E+04 4 ! C5H7 (C=CC.C=C) ISOMER 1 CH2CHC.HCHCH2 *BOZZELLIC 5H 7 0 0G 298.150 3000.000 1000.000 1 -0.38243356E+01 0.61688258E-01-0.51842862E-04 0.23066250E-07-0.42111869E-11 2 0.23630695E+05 0.43724640E+02-0.38243356E+01 0.61688258E-01-0.51842862E-04 3 0.23066250E-07-0.42111869E-11 0.23630695E+05 0.43724640E+02 4 ! C5H7 (C=CC=CC.) ISOMER 2 CH2CHCHCHC.H2 *BOZZELLIC 5H 7 0 0G 298.150 3000.000 1000.000 1 -0.38710772E+01 0.68246024E-01-0.69740449E-04 0.40133702E-07-0.95081463E-11 2 0.23379511E+05 0.43330448E+02-0.38710772E+01 0.68246024E-01-0.69740449E-04 3 0.40133702E-07-0.95081463E-11 0.23379511E+05 0.43330448E+02 4 !CHECK C5H5: CHECKED 10/8/98. SAME ISOMER FROM BURCAT'S DATABASE CHCCHCHC.H2 BUR94ZM C 5H 5O 0 0G 298.150 3000.000 1000.000 1 0.14889675E+02 0.82161004E-02-0.15178062E-05 0.16268184E-09-0.88052708E-14 2 0.42719249E+05-0.53382883E+02-0.26085299E+01 0.65236909E-01-0.82191379E-04 3 0.60364270E-07-0.19071607E-10 0.47360405E+05 0.35504920E+02 4 !BEFORE, WE WERE USING THE VALUES BELOW: WHERE DO THEY COME FROM ? !CHCCHCHC.H2 BurcZMC 5H 5 0 0G 300.000 5000.000 1402.000 1 ! 1.38816308E+01 1.14454546E-02-3.83729159E-06 5.88208430E-10-3.38379570E-14 2 ! 4.27127349E+04-4.87035050E+01-8.60045246E-01 5.18320271E-02-4.67951024E-05 3 ! 2.14122502E-08-3.87182913E-12 4.71932361E+04 2.82849534E+01 4 ! C5H7O (C=CC.C=COH) CH2CHC.HCHCHOH *BOZZELLIC 5H 7O 1 0G 298.150 3000.000 1000.000 1 -0.42945572E+01 0.74945315E-01-0.72487281E-04 0.36614152E-07-0.74347345E-11 2 0.21362767E+04 0.47821105E+02-0.42945572E+01 0.74945315E-01-0.72487281E-04 3 0.36614152E-07-0.74347345E-11 0.21362767E+04 0.47821105E+02 4 ! C5H7OH (C=CC=CCOH) Thermo taken from Bozzelli's mechanism CH2CHCHCHCH2OH BOZELLI C 5H 8O 1 0G 298.150 3000.000 1000.000 1 1.56864064E+01 1.91906779E-02-6.58044838E-06 1.02320738E-09-5.94229022E-14 2 -1.56503172E+04-5.50794572E+01-2.74469890E-01 6.00349537E-02-4.81885682E-05 3 2.08577144E-08-3.72750466E-12-1.03784062E+04 2.95196038E+01 4 ! C5H7O2 (C=OCCC.CO) Thermo taken from Bozzelli's mechanism CHOCH2CH2C.HCHO BOZELLI C 5H 7O 2 0G 298.150 3000.000 1000.000 1 1.67495698E+01 1.76002589E-02-5.98916805E-06 9.27650094E-10-5.37629506E-14 2 -2.14460869E+04-5.28247697E+01 5.70045881E+00 3.60712265E-02-1.38686845E-05 3 -7.62072050E-11 8.31375090E-13-1.68594701E+04 9.14837948E+00 4 ! *: fitted in this work (MUA) C5H4O*2 dummy C 10H 8O 2 0G 300.000 3000.000 1000.000 1 0.7292035E 01 0.9250200E-01 -0.5168641E-04 0.1362709E-07 -0.1381148E-11 2 0.1031673E 05 -0.1132738E 02 -0.1388958E 02 0.1720984E 00 -0.1700660E-03 3 0.9601888E-07 -0.2373253E-10 0.1503234E 05 0.9270736E 02 0.1721641E+05 4 ! C4H5 isomers ! Taken from THERMDAT ! ISOMER 1: C4H5 (C=CC.=C) CH2CHC.CH2 SANDIA89C 4H 5 G 0300.00 4000.00 1000.00 1 0.01199776E+03 0.07990580E-01-0.08098173E-05-0.04568733E-08 0.08636910E-12 2 0.03228493E+06-0.03528495E+03 0.03879443E+02 0.01997664E+00 0.01872777E-04 3 -0.09306953E-07 0.02386116E-10 0.03526859E+06 0.09842152E+02 4 !CH2CHC.CH2 BURCAT83C 4H 5O 0 0G 300.000 3000.000 1000.000 1 ! 0.4073421E 01 0.2490737E-01 -0.1322954E-04 0.3415906E-08 -0.3487446E-12 2 ! 0.3397542E 05 0.4325293E 01 -0.1950923E 01 0.5328144E-01 -0.6530677E-04 3 ! 0.4699422E-07 -0.1420488E-10 0.3504846E 05 0.3254246E 02 0.3634610E+05 4 !ISOMER 2: C4H5 (C=CC=C.) CH2CHCHC.H SANDIA89C 4H 5 G 0300.00 4000.00 1000.00 1 0.01286597E+03 0.07943369E-01-0.08626466E-05-0.04655635E-08 0.08951131E-12 2 0.03783552E+06-0.04182502E+03 0.02995240E+02 0.02288456E+00 0.01975471E-04 3 -0.01148245E-06 0.03197824E-10 0.04142218E+06 0.01289454E+03 4 !CH2CHCHC.H * BOZELLI C 4H 5O 0 0G 300.000 5000.000 1000.000 1 !-0.79514970E+01 0.45690303E-01-0.42686484E-04 0.20497015E-07-0.38934739E-11 2 ! 0.40815929E+05 0.27387420E+02-0.79514970E+01 0.45690303E-01-0.42686484E-04 3 ! 0.20497015E-07-0.38934739E-11 0.40815929E+05 0.27387420E+02 4 C4H2 SAND86C 4H 2 G 0300.00 5000.00 1000.00 1 0.09031407E+02 0.06047253E-01-0.01948789E-04 0.02754863E-08-0.01385608E-12 2 0.05294736E+06-0.02385068E+03 0.04005192E+02 0.01981000E+00-0.09865877E-04 3 -0.06635158E-07 0.06077413E-10 0.05424065E+06 0.01845737E+02 4 C4H SAND86C 4H 1 G 0300.00 5000.00 1000.00 1 0.06242882E+02 0.06193683E-01-0.02085932E-04 0.03082203E-08-0.01636483E-12 2 0.07568019E+06-0.07210806E+02 0.05023247E+02 0.07092375E-01-0.06073762E-07 3 -0.02275752E-07 0.08086994E-11 0.07623813E+06-0.06942594E+00 4 ! C4H6O2 (C=OCCC=O) Thermo taken from Bozzelli's mechanism CHOCH2CH2CHO BOZELLIC 4H 6O 2 0G 298.150 3000.000 1000.000 1 1.44406255E+01 1.50487556E-02-5.13967301E-06 7.97895590E-10-4.63122524E-14 2 -4.11449658E+04-4.58917536E+01 4.48171350E+00 3.44515192E-02-1.84600554E-05 3 4.48418420E-09-3.58800501E-13-3.72374921E+04 9.07149396E+00 4 ! C4H5O2 (C=OCCC.=O) Thermo taken from Bozzelli's mechanism CHOCH2CH2C.O BOZELLI C 4H 5O 2 0G 298.150 3000.000 1000.000 1 1.39398821E+01 1.30768500E-02-4.49050064E-06 6.99619378E-10-4.07081554E-14 2 -2.21572650E+04-4.08348854E+01 5.26873651E+00 2.96232020E-02-1.54390995E-05 3 3.50877521E-09-2.31149542E-13-1.87116524E+04 7.15918873E+00 4 ! C4H5O isomers ! ISOMER 1: C4H5O (C=CC.C=O) CH2CHC.HCHO * BOZELLI C 4H 5O 1 0G 300.000 5000.000 1393.000 1 -0.13429321E+00 0.40556401E-01-0.27727983E-04 0.94021180E-08-0.12694440E-11 2 0.62414291E+04 0.28516478E+02-0.13429321E+00 0.40556401E-01-0.27727983E-04 3 0.94021180E-08-0.12694440E-11 0.62414291E+04 0.28516478E+02 4 ! ISOMER 2: C4H5O (C=CCC.=O) Thermo taken from Bozzelli's mechanism CH2CHCH2C.O BOZELLI C 4H 5O 1 0G 300.000 5000.000 1389.000 1 1.18646590E+01 1.28852832E-02-4.45460888E-06 6.96613045E-10-4.06215490E-14 2 3.86344452E+03-3.32989999E+01 9.34300027E-01 3.77751824E-02-2.61384581E-05 3 9.34041036E-09-1.37598294E-12 7.74223639E+03 2.56636231E+01 4 ! C4H4O (C=CC=C=O) CH2CHCHCO * BOZELLI C 4H 4O 1 0G 300.000 5000.000 1401.000 1 -0.42424118E+00 0.51268460E-01-0.52424319E-04 0.26074010E-07-0.48901919E-11 2 -0.82070691E+03 0.25461722E+02-0.42424118E+00 0.51268460E-01-0.52424319E-04 3 0.26074010E-07-0.48901919E-11-0.82070691E+03 0.25461722E+02 4 ! C4H3O (C.=CC=C=O) C.HCHCHCO * BOZELLI C 4H 3O 1 0G 300.000 5000.000 1401.000 1 -0.18601153E+01 0.65803235E-01-0.93219137E-04 0.63201034E-07-0.15977848E-10 2 0.28997015E+05 0.31747447E+02-0.18601153E+01 0.65803235E-01-0.93219137E-04 3 0.63201034E-07-0.15977848E-10 0.28997015E+05 0.31747447E+02 4 CH2C.CHCO dummy C 4H 3O 1 0G 300.000 5000.000 1401.000 1 -0.18601153E+01 0.65803235E-01-0.93219137E-04 0.63201034E-07-0.15977848E-10 2 0.28997015E+05 0.31747447E+02-0.18601153E+01 0.65803235E-01-0.93219137E-04 3 0.63201034E-07-0.15977848E-10 0.28997015E+05 0.31747447E+02 4 ! C4H2O CHCCHCO dummy C 4H 2O 1 0G 300.000 5000.000 1401.000 1 -0.18601153E+01 0.65803235E-01-0.93219137E-04 0.63201034E-07-0.15977848E-10 2 0.28997015E+05 0.31747447E+02-0.18601153E+01 0.65803235E-01-0.93219137E-04 3 0.63201034E-07-0.15977848E-10 0.28997015E+05 0.31747447E+02 4 ! C4HO CHCC.CO dummy C 4H 1O 1 0G 300.000 5000.000 1401.000 1 -0.18601153E+01 0.65803235E-01-0.93219137E-04 0.63201034E-07-0.15977848E-10 2 0.28997015E+05 0.31747447E+02-0.18601153E+01 0.65803235E-01-0.93219137E-04 3 0.63201034E-07-0.15977848E-10 0.28997015E+05 0.31747447E+02 4 H2C4O SAND89H 2C 4O 1 G 0300.00 4000.00 1000.00 1 0.01026888E+03 0.04896164E-01-0.04885081E-05-0.02708566E-08 0.05107013E-12 2 0.02346903E+06-0.02815985E+03 0.04810971E+02 0.01313999E+00 0.09865073E-05 3 -0.06120720E-07 0.01640003E-10 0.02545803E+06 0.02113424E+02 4 ! C4H6 CH2CHCHCH2 120189C 4H 6 G 0300.00 4000.00 1000.00 1 0.01254437E+03 0.09596525E-01-0.09187012E-05-0.05429640E-08 0.01005364E-11 2 0.08597330E+05-0.04217451E+03 0.01931624E+02 0.02479030E+00 0.03018071E-04 3 -0.01154686E-06 0.02586623E-10 0.01255468E+06 0.01701999E+03 4 ! C4H4 CH2CHCCH 82489C 4H 4 G 0300.00 4000.00 1000.00 1 0.01069777E+03 0.06982014E-01-0.06567747E-05-0.03884517E-08 0.07200946E-12 2 0.03034803E+06-0.03128430E+03 0.03233893E+02 0.01865634E+00 0.01270320E-04 3 -0.09410096E-07 0.02956111E-10 0.03301097E+06 0.09922676E+02 4 ! C4H3 HCCHCCH 82489C 4H 3 G 0300.00 4000.00 1000.00 1 0.01075274E+03 0.05381153E-01-0.05549638E-05-0.03052266E-08 0.05761740E-12 2 0.06121419E+06-0.02973025E+03 0.04153882E+02 0.01726287E+00-0.02389374E-05 3 -0.01018700E-06 0.04340505E-10 0.06338071E+06 0.06036507E+02 4 H2CCCCH 82489C 4H 3 G 0300.00 4000.00 1000.00 1 0.01131409E+03 0.05014414E-01-0.05350445E-05-0.02825309E-08 0.05403279E-12 2 0.05181211E+06-0.03062434E+03 0.06545799E+02 0.01242477E+00 0.05603226E-05 3 -0.05631141E-07 0.01665218E-10 0.05352503E+06-0.04264082E+02 4 ! C3H2 C3H2 102193H 2C 3 G 0150.00 4000.00 1000.00 1 0.07670981E+02 0.02748749E-01-0.04370943E-05-0.06455599E-09 0.01663887E-12 2 0.06259722E+06-0.01236890E+03 0.03166714E+02 0.02482572E+00-0.04591637E-03 3 0.04268019E-06-0.01482152E-09 0.06350421E+06 0.08869446E+02 4 ! C3H4O isomers CH2CHCHO * BOZELLI C 3H 4O 1 0G 300.000 5000.000 1393.000 1 -0.22422415E+00 0.37935631E-01-0.33263860E-04 0.14880972E-07-0.26103564E-11 2 -0.11578754E+05 0.25238611E+02-0.22422415E+00 0.37935631E-01-0.33263860E-04 3 0.14880972E-07-0.26103564E-11-0.11578754E+05 0.25238611E+02 4 ! ***** SAME THERMO AS FOR CH2CHCHO!!! CHECK MARINOV!!!! !ch3chco * BOZELLI C 3H 4O 1 0G 300.000 5000.000 1393.000 11 !-0.22422415E+00 0.37935631E-01-0.33263860E-04 0.14880972E-07-0.26103564E-11 2 !-0.11578754E+05 0.25238611E+02-0.22422415E+00 0.37935631E-01-0.33263860E-04 3 ! 0.14880972E-07-0.26103564E-11-0.11578754E+05 0.25238611E+02 4 ! C3H4O2 (COC=COH) Thermo taken from Bozzelli's mechanism CHOCHCHOH BOZELLI C 3H 4O 2 0G 300.000 5000.000 1389.000 1 1.16730792E+01 1.03596746E-02-3.55282198E-06 5.52699832E-10-3.21154668E-14 2 -3.65802237E+04-3.33350633E+01 2.70595891E+00 3.10758205E-02-2.18671143E-05 3 7.95008194E-09-1.18656764E-12-3.34392510E+04 1.49128069E+01 4 ! C3H3O isomers ! C3H3O isomer 1 (C.=CC=O) C.HCHCHO * BOZELLI C 3H 3O 1 0G 300.000 5000.000 1394.000 11 0.15404761E+01 0.31924787E-01-0.29631306E-04 0.13499252E-07-0.23583024E-11 2 0.17876151E+05 0.17757938E+02 0.15404761E+01 0.31924787E-01-0.29631306E-04 3 0.13499252E-07-0.23583024E-11 0.17876151E+05 0.17757938E+02 4 ! C3H3O isomer 2 (C=CC.=O) CH2CHC.O * BOZELLI C 3H 3O 1 0G 300.000 5000.000 1394.000 11 0.32108399E+00 0.33564412E-01-0.30382181E-04 0.13733384E-07-0.24072871E-11 2 0.39806627E+04 0.23658865E+02 0.32108399E+00 0.33564412E-01-0.30382181E-04 3 0.13733384E-07-0.24072871E-11 0.39806627E+04 0.23658865E+02 4 !********SPECIES don't exist in HE****** C2N2 121286C 2N 2 G 0300.00 5000.00 1000.00 1 0.06548003E+02 0.03984707E-01-0.01634216E-04 0.03038597E-08-0.02111069E-12 2 0.03490716E+06-0.09735790E+02 0.04265459E+02 0.01192257E+00-0.01342014E-03 3 0.09192297E-07-0.02778942E-10 0.03547888E+06 0.01713212E+02 4 HCOO BOZELLI C 1H 1O 2 0G 300.000 5000.000 1453.000 01 6.40920688E+00 3.28189026E-03-1.18710674E-06 1.91323635E-10-1.13932748E-14 2 -2.20542060E+04-1.04575060E+01 1.52482282E+00 1.26249843E-02-6.61406757E-06 3 7.72750880E-10 2.09088864E-13-2.02040511E+04 1.64205770E+01 4 O2CCHOO. BOZELLI C 2H 1O 4 0G 300.000 5000.000 1532.000 1 1.47334267E+01 3.34959530E-03-1.42099386E-06 2.53086489E-10-1.61179731E-14 2 -3.72813816E+04-4.36581652E+01 8.80178445E+00 4.94190735E-03 1.15926744E-05 3 -1.20950072E-08 3.13319590E-12-3.39707062E+04-7.40191130E+00 4 CH2HCO 120186O 1H 3C 2 G 0300.00 5000.00 1000.00 1 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 -0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 HNCPROP C 4H 5N 1 G 0300.000 2000.00 1000.000 1 -8.23911494E-01 4.97190626E-02-4.88676587E-05 2.76469981E-08-6.52943398E-12 2 -1.58243252E+03 2.94036408E+01 2.95113227E+00 3.11584308E-02-1.64651998E-05 3 3.73838767E-09-2.37694376E-13-2.12491535E+03 1.21876816E+01 4 END