THERMO 500.000 1000.000 5000.000 ! ** Thermodynamic properties taken from ** ! ! " An optimized kinetic model of H2/CO combustion" ! Davis, Joshi, Wang, and Egolfopoulos ! Proc. Comb. Inst. 30 (2005) 1283-1292 ! ! CAS# : 3352-57-6 OH S 9/01O 1H 1 0 0G 200.000 6000.000 1000.000 1 2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2 3.71885774E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3 -5.79853643E-09 2.06237379E-12 3.38153812E+03-6.90432960E-01 4.51532273E+03 4 ! ** Thermodynamic properties taken from ** ! ! GRI-MECH Version 3.0 ! ! CAS# : 7727-37-9 N2 121286N 2 G 300.000 5000.000 1000.000 1 2.92664000E+00 1.48797680E-03-5.68476000E-07 1.00970380E-10-6.75335100E-15 2 -9.22797700E+02 5.98052800E+00 3.29867700E+00 1.40824040E-03-3.96322200E-06 3 5.64151500E-09-2.44485400E-12-1.02089990E+03 3.95037200E+00 4 ! CAS# : 7440-37-1 AR 120186AR 1 G 300.000 5000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.36600000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.36600000E+00 4 ! CAS# : 17778-80-2 O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 6.72540300E+03 4 ! CAS# : 7782-44-7 O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 -1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 8.68010400E+03 4 ! CAS# : 12385-13-6 H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 6.19742800E+03 4 ! CAS# : 1333-74-0 H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 -9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 8.46810200E+03 4 ! CAS# : 7732-18-5 H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 -3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 -5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 9.90409200E+03 4 ! CAS# : 3170-83-0 HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 -2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4 ! CAS# : 7722-84-1 H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 -1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 -2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 1.11588350E+04 4 ! CAS# : 7440-44-0 C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 -7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 6.53589500E+03 4 ! CAS# : 3315-37-5 CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 8.62500000E+03 4 ! CAS# : 2465-56-7 T-CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 -3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 1.00274170E+04 4 ! CAS# : 2465-56-7 S-CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 -6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 9.93967200E+03 4 ! CAS# : 630-08-0 CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 -1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 8.67100000E+03 4 ! CAS# : 124-38-9 CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 -4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 9.36546900E+03 4 ! CAS# : 2597-44-6 HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 -1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 9.98945000E+03 4 ! CAS# : 50-00-0 CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 -1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 -3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 1.00197170E+04 4 ! CAS# : 2597-43-5 CH2OH GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.000 1 3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2 -3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3 -1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 1.18339080E+04 4 ! CAS# : 2143-68-2 CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.000 1 3.77079900E+00 7.87149700E-03-2.65638400E-06 3.94443100E-10-2.11261600E-14 2 1.27832520E+02 2.92957500E+00 2.10620400E+00 7.21659500E-03 5.33847200E-06 3 -7.37763600E-09 2.07561000E-12 9.78601100E+02 1.31521770E+01 4 ! CAS# : 67-56-1 CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 -2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 -7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 1.14352770E+04 4 ! CAS# : 2122-48-7 C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 1.04544720E+04 4 ! CAS# : 74-86-2 C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 1.00058390E+04 4 ! CAS# : 2669-89-8 C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 -3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 1.05750490E+04 4 ! CAS# : 74-85-1 C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 -6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 1.05186890E+04 4 ! CAS# : 2025-56-1 C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 -5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 1.21852440E+04 4 ! CAS# : 74-84-0 C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 -1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 -7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 1.18915940E+04 4 ! CAS# : 436-51-4 CH2CO L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2 -7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 1.17977430E+04 4 ! CAS# : 51095-15-9 HCCO SRIC91H 1C 2O 1 G 300.000 4000.000 1000.000 1 5.62820580E+00 4.08534010E-03-1.59345470E-06 2.86260520E-10-1.94078320E-14 2 1.93272150E+04-3.93025950E+00 2.25172140E+00 1.76550210E-02-2.37291010E-05 3 1.72757590E-08-5.06648110E-12 2.00594490E+04 1.24904170E+01 4 ! CAS# : 32038-79-2 HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.000 1 5.92382910E+00 6.79236000E-03-2.56585640E-06 4.49878410E-10-2.99401010E-14 2 7.26462600E+03-7.60177420E+00 1.24237330E+00 3.10722010E-02-5.08668640E-05 3 4.31371310E-08-1.40145940E-11 8.03161430E+03 1.38743190E+01 4 ! CAS# : 2143-61-5 N-C3H7 N-L 9/85C 3H 7 0 0G 298.150 5000.00 1000.000 1 7.70404050E+00 1.60415400E-02-5.28159670E-06 7.62544030E-10-3.93534620E-14 2 8.29795310E+03-1.54875140E+01 1.04754730E+00 2.60077940E-02 2.35622520E-06 3 -1.95923170E-08 9.36801160E-12 1.06326370E+04 2.11418760E+01 4 ! CAS# : 74-98-6 C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1 7.53413680E+00 1.88722390E-02-6.27184910E-06 9.14756490E-10-4.78380690E-14 2 -1.64675160E+04-1.78923490E+01 9.33553810E-01 2.64245790E-02 6.10597270E-06 3 -2.19774990E-08 9.51492530E-12-1.39585200E+04 1.92016910E+01 4 ! ** Thermodynamic properties taken from ** ! ! Alexander Burcat and Branko Ruscic ! Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables ! ! ; 21 July 2008. ! mirrored at ! ; 21 July 2008. ! ! CAS# : 2229-07-4 CH3 METHYL IU0702C 1H 3 0 0G 200.000 6000.000 1000.000 1 2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2 1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3 -6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 1.76439350E+04 4 ! CAS# : 2143-58-0 CH3O2 PEROXYMETH T04/02C 1H 3O 2 0G 200.000 6000.000 1000.000 1 5.92505819E+00 9.00194542E-03-3.24254309E-06 5.24362718E-10-3.14263003E-14 2 -1.53258958E+03-4.93669747E+00 4.76597792E+00-3.51077148E-03 4.54394152E-05 3 -5.66763729E-08 2.21591482E-11-4.82401289E+02 4.76095141E+00 1.08244503E+03 4 ! CAS# : 74-82-8 CH4 g 8/99C 1H 4 0 0G 200.000 6000.000 1000.000 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 ! CAS# : 2143-69-3 H2C2 L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1 4.27803400E+00 4.75628040E-03-1.63010090E-06 2.54628060E-10-1.48863790E-14 2 4.83166880E+04 6.40237010E-01 3.28154830E+00 6.97647910E-03-2.38552440E-06 3 -1.21044320E-09 9.81895450E-13 4.86217940E+04 5.92039100E+00 4.98872660E+04 4 ! CAS# : 12071-23-7 C2O g 8/00C 2O 1 0 0G 200.000 6000.000 1000.000 1 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2 3.31537194E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3 1.52777730E-08-5.20063163E-12 3.37501779E+04 8.89759099E+00 3.50037063E+04 4 ! CAS # 67-64-1 CH3COCH3 acetone ATcT AC 3H 6O 1 0G 200.000 6000.000 1000.000 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 ! CAS# : 2154-62-3 C4H7 3butene-1yl T05/04C 4H 7 0 0G 200.000 6000.000 1000.000 1 8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2 2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 4 ! CAS# : 136936-20-4 T-C5H5O T 4/91C 5H 5O 1 0G 200.000 6000.000 1000.000 1 1.26065350E+01 1.67470670E-02-6.10975870E-06 9.96745760E-10-6.01118340E-14 2 1.41146570E+03-4.26049110E+01 2.30436010E-01 3.23225720E-02 2.89009080E-05 3 -7.06806130E-08 3.34071740E-11 5.55547240E+03 2.53309460E+01 7.19224580E+03 4 ! CAS# : 136936-19-1 S-C5H5O T 3/10C 5.H 5.O 1. 0.G 200.000 6000.000 1000.000 1 1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2 2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3 -8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4 ! CAS# : 3161-99-7 C6H2 T 3/92C 6H 2 0 0G 200.000 6000.000 1000.000 1 1.25328010E+01 8.77663210E-03-3.13296160E-06 5.03718200E-10-3.00719210E-14 2 7.97843380E+04-3.88585800E+01-5.41092160E-01 7.45326280E-02-1.35782520E-04 3 1.22266300E-07-4.18252070E-11 8.21151320E+04 2.18827100E+01 8.42887920E+04 4 ! CAS# : 6165-96-4 C8H2 T11/07C 8H 2 0 0G 200.000 6000.000 1000.000 1 1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2 1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3 1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4 ! CAS# : 100-51-6 A1CH2OH T10/06C 7H 8O 1 0G 200.000 6000.000 1000.000 1 1.51623145E+01 2.69370369E-02-9.80289631E-06 1.59282076E-09-9.57107837E-14 2 -1.88226234E+04-5.47426976E+01 2.85739935E+00 2.38770620E-02 8.40508017E-05 3 -1.33985586E-07 5.69938876E-11-1.37956049E+04 1.73101737E+01-1.13776999E+04 4 ! CAS# : 100-41-4 A1C2H5 C6H5C2H5 A11/04C 8H 10O 0 0G 200.000 6000.000 1000.000 1 1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2 -4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3 -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 4 ! CAS# : ??? A1C2H4 C6H5C2H4 A11/04C 8H 9O 0 0G 200.000 6000.000 1000.000 1 1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2 2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3 -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4 ! CAS# : ??? A1C2H4b C6H5C2H4 A11/04C 8H 9O 0 0G 200.000 6000.000 1000.000 1 1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2 2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3 -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4 ! CAS# : 33490-95-8 A2O Napththoxy T 7/98C 10H 7O 1 0G 200.000 6000.000 1000.000 1 2.10591364E+01 2.82563070E-02-1.03328686E-05 1.68867034E-09-1.01974767E-13 2 4.09143507E+03-8.84963398E+01-1.15176448E+00 6.11354512E-02 3.20151083E-05 3 -9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 4 ! CAS# : 135-19-3 A2OH Naphthol T 7/98C 10H 8O 1 0G 200.000 6000.000 1000.000 1 2.08930252E+01 3.10560066E-02-1.14407562E-05 1.87872866E-09-1.13823881E-13 2 -1.35886443E+04-8.88597101E+01-2.08768263E+00 7.68099506E-02-1.53593023E-05 3 -4.04657632E-08 2.33759779E-11-6.29056385E+03 3.43331051E+01-3.70367466E+03 4 ! ** Thermodynamic properties taken from ** ! ! "Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH) ! from G3MP2B3 Calculations" ! G. Blanquart and H. Pitsch ! J. Phys. Chem. A 2007, 111, 6510 -6520 ! A1 G3B3 H 6C 6O 0N 0G 300.000 3000.000 1000.000 1 -2.06240612E-01 4.64122440E-02-2.77653536E-05 7.88910537E-09-8.60365259E-13 2 8.09883905E+03 2.06566629E+01-5.51558393E+00 6.45453225E-02-4.41402928E-05 3 7.47712161E-09 3.10282254E-12 9.11031457E+03 4.65332293E+01 1.43778102E+04 4 A1- G3B3 H 5C 6O 0N 0G 300.000 3000.000 1000.000 1 1.38016336E+00 4.04032009E-02-2.42250885E-05 6.88723321E-09-7.50960802E-13 2 3.86973520E+04 1.55220921E+01-4.87654845E+00 6.26805782E-02-4.87402286E-05 3 1.41122287E-08 5.18518312E-13 3.99269438E+04 4.59964173E+01 1.43462431E+04 4 A1C2H G3B3 H 6C 8O 0N 0G 300.000 3000.000 1000.000 1 5.81520488E+00 4.40872933E-02-2.52053858E-05 6.90275228E-09-7.31378908E-13 2 3.30271906E+04-6.49320690E+00-5.21036925E+00 8.65551944E-02-8.45007483E-05 3 4.21920706E-08-8.16766167E-12 3.52488620E+04 4.69445057E+01 1.98675349E+04 4 A1C2H* G3B3 H 5C 8O 0N 0G 300.000 3000.000 1000.000 1 7.23812069E+00 3.83812109E-02-2.18850731E-05 5.97161247E-09-6.30351467E-13 2 6.49528135E+04-1.17512654E+01-4.42757639E+00 8.36668645E-02-8.70106362E-05 3 4.70285661E-08-1.01816985E-11 6.73302359E+04 4.48118287E+01 1.98764605E+04 4 A1C2H3 G3B3 H 8C 8O 0N 0G 300.000 3000.000 1000.000 1 5.40554217E-01 6.17302362E-02-3.73947305E-05 1.07046587E-08-1.17304984E-12 2 1.50413170E+04 2.14502681E+01-5.38499941E+00 8.20365155E-02-5.34461878E-05 3 5.59095007E-09 5.61139050E-12 1.60857559E+04 5.01104513E+01 2.03770231E+04 4 A1C2H2 G3B3 H 7C 8O 0N 0G 300.000 3000.000 1000.000 1 5.98044803E+00 4.69431747E-02-2.67378474E-05 7.29777950E-09-7.71093028E-13 2 4.32864172E+04-5.85268440E+00-6.30997035E+00 9.50907829E-02-9.55699336E-05 3 4.96808010E-08-1.01792181E-11 4.57329298E+04 5.35393104E+01 2.09496589E+04 4 A1C2H3* G3B3 H 7C 8O 0N 0G 300.000 3000.000 1000.000 1 3.90114779E+00 5.15894020E-02-3.05080522E-05 8.55910896E-09-9.23046757E-13 2 4.59935428E+04 5.96930655E+00-5.36214520E+00 8.67033297E-02-7.54297960E-05 3 3.01139854E-08-3.40681418E-12 4.77818209E+04 5.07407949E+01 2.08934947E+04 4 A2 G3B3 H 8C 10O 0N 0G 300.000 3000.000 1000.000 1 1.76826275E+00 6.89143506E-02-4.14322176E-05 1.17914309E-08-1.28597061E-12 2 1.45412795E+04 1.06257927E+01-8.72434585E+00 1.05376008E-01-8.01710690E-05 3 2.18545974E-08 1.42066606E-12 1.66588912E+04 6.19828860E+01 2.10522087E+04 4 A2- G3B3 H 7C 10O 0N 0G 300.000 3000.000 1000.000 1 3.22892303E+00 6.31264486E-02-3.80582381E-05 1.08454069E-08-1.18342512E-12 2 4.78400840E+04 5.82016697E+00-8.02718034E+00 1.02924518E-01-8.34272010E-05 3 2.72135383E-08-7.24559554E-13 5.01363344E+04 6.08902264E+01 2.10209869E+04 4 !A2* Naphtyl rad T 7/98C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16558 1 ! 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 ! 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 !-9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4.76546183E+04 4 A2* G3B3 H 7C 10O 0N 0G 300.000 3000.000 1000.000 1 3.29950506E+00 6.30133365E-02-3.79760083E-05 1.08180756E-08-1.18007697E-12 2 4.76658373E+04 5.41215697E+00-8.00768796E+00 1.03041289E-01-8.38190998E-05 3 2.76491726E-08-8.88842208E-13 4.99740633E+04 6.07298980E+01 2.10265738E+04 4 A2C2HB G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1 7.63899557E+00 6.69335855E-02-3.91500110E-05 1.08999883E-08-1.16865999E-12 2 3.92947046E+04-1.61008215E+01-8.22579974E+00 1.26247551E-01-1.18140742E-04 3 5.43987363E-08-9.12584671E-12 4.25495114E+04 6.11604165E+01 2.68441432E+04 4 A2C2HB* G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1 8.88789581E+00 6.15504161E-02-3.60748511E-05 1.00510071E-08-1.07767823E-12 2 7.39803629E+04-2.10417142E+01-7.35510706E+00 1.22525336E-01-1.18741281E-04 3 5.74311178E-08-1.05232765E-11 7.73354743E+04 5.80872988E+01 2.68630047E+04 4 A2C2HA G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1 7.55690939E+00 6.71073273E-02-3.92895768E-05 1.09479979E-08-1.17460930E-12 2 3.91372224E+04-1.57914447E+01-8.23047877E+00 1.26053176E-01-1.17499124E-04 3 5.36790980E-08-8.85462308E-12 4.23747629E+04 6.10991972E+01 2.67855027E+04 4 A2C2HA* G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1 8.88459555E+00 6.15767170E-02-3.60988783E-05 1.00592710E-08-1.07867529E-12 2 7.36259656E+04-2.12171362E+01-7.36585075E+00 1.22557991E-01-1.18737276E-04 3 5.73940282E-08-1.05058631E-11 7.69836555E+04 5.79534391E+01 2.67813639E+04 4 A2C2H2A G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1 8.53385239E+00 6.87542797E-02-4.01750101E-05 1.11481146E-08-1.19062243E-12 2 5.27583345E+04-1.97684170E+01-9.26784872E+00 1.35043130E-01-1.29791842E-04 3 6.27220331E-08-1.16348577E-11 5.64832554E+04 6.71406964E+01 2.80382524E+04 4 A2C2H2B G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1 7.59341132E+00 7.02776920E-02-4.10737558E-05 1.14009233E-08-1.21860863E-12 2 5.29378620E+04-1.44753573E+01-9.38518818E+00 1.34825796E-01-1.28962273E-04 3 6.14480428E-08-1.09467156E-11 5.63724233E+04 6.79544608E+01 2.78776314E+04 4 A2R5 G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1 3.65432884E+00 7.52647236E-02-4.54864951E-05 1.29795341E-08-1.41730827E-12 2 2.65223472E+04 7.23303392E-01-1.05497902E+01 1.25536790E-01-1.03646045E-04 3 3.52989130E-08-1.64508384E-12 2.94426605E+04 7.02667419E+01 2.34879850E+04 4 A2R5- G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1 4.90108932E+00 6.98931618E-02-4.24225860E-05 1.21346296E-08-1.32683710E-12 2 5.94391140E+04-3.69961369E+00-9.79699017E+00 1.22277213E-01-1.04932509E-04 3 3.87946409E-08-3.16289661E-12 6.24840181E+04 6.82743775E+01 2.33744860E+04 4 A2R5C2H G3B3 H 8C 14O 0N 0G 300.000 3000.000 1000.000 1 9.29417050E+00 7.37696223E-02-4.35832594E-05 1.22153595E-08-1.31549318E-12 2 5.14110057E+04-2.55650843E+01-9.95199604E+00 1.45413562E-01-1.39200806E-04 3 6.55032994E-08-1.13836596E-11 5.53993662E+04 6.83019526E+01 2.93116490E+04 4 A2R5C2H* G3B3 H 7C 14O 0N 0G 300.000 3000.000 1000.000 1 1.06117453E+01 6.82675505E-02-4.04202391E-05 1.13372400E-08-1.22096366E-12 2 8.51154522E+04-3.08958560E+01-9.09090029E+00 1.41918164E-01-1.40371367E-04 3 6.90982381E-08-1.29788015E-11 8.92211518E+04 6.52159423E+01 2.93326739E+04 4 A2R5C2H2 G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1 7.80126948E+00 8.14615345E-02-4.87650376E-05 1.38133442E-08-1.50000241E-12 2 6.50870635E+04-1.66224782E+01-9.79888742E+00 1.45400515E-01-1.28359949E-04 3 5.15868534E-08-6.01742362E-12 6.87094743E+04 6.93517594E+01 3.05830258E+04 4 A3 G3B3 H 10C 14O 0N 0G 300.000 3000.000 1000.000 1 3.38725839E+00 9.21885604E-02-5.57286994E-05 1.59123919E-08-1.73884258E-12 2 1.91061794E+04 2.24294382E+00-1.15461369E+01 1.43758163E-01-1.10869124E-04 3 3.12180141E-08 1.45975232E-12 2.21687904E+04 7.54982708E+01 2.82874719E+04 4 A3- G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1 4.71264594E+00 8.67230002E-02-5.26011632E-05 1.50459549E-08-1.64563976E-12 2 5.37939644E+04-2.69867594E+00-1.08881743E+01 1.41187077E-01-1.13531428E-04 3 3.59175357E-08-4.50212032E-13 5.70158539E+04 7.38129777E+01 2.81655136E+04 4 A3* G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1 4.71264594E+00 8.67230002E-02-5.26011632E-05 1.50459549E-08-1.64563976E-12 2 5.37939644E+04-2.69867594E+00-1.08881743E+01 1.41187077E-01-1.13531428E-04 3 3.59175357E-08-4.50212032E-13 5.70158539E+04 7.38129777E+01 2.81655136E+04 4 A4 G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1 4.54060055E+00 9.98115207E-02-6.06376301E-05 1.73575019E-08-1.89902318E-12 2 2.12755890E+04-6.19295231E+00-1.31524443E+01 1.60878843E-01-1.27719717E-04 3 3.90918898E-08 7.43991125E-14 2.49673872E+04 8.07618418E+01 3.00634243E+04 4 A4- G3B3 H 9C 16O 0N 0G 300.000 3000.000 1000.000 1 5.85098138E+00 9.43231105E-02-5.74898152E-05 1.64858853E-08-1.80541509E-12 2 5.89572568E+04-1.02177357E+01-1.23671835E+01 1.57657515E-01-1.29243633E-04 3 4.28629673E-08-1.54491879E-12 6.27797890E+04 7.93139090E+01 2.99983238E+04 4 A3R5 G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1 5.07024731E+00 9.89917305E-02-6.01400259E-05 1.72204585E-08-1.88476151E-12 2 3.06528296E+04-6.72179815E+00-1.32241574E+01 1.62862647E-01-1.31967056E-04 3 4.24393865E-08-8.53171724E-13 3.44430693E+04 8.30298639E+01 3.08028224E+04 4 A3R5- G3B3 H 9C 16O 0N 0G 300.000 3000.000 1000.000 1 6.47777347E+00 9.33337716E-02-5.68626896E-05 1.63046727E-08-1.78566643E-12 2 6.47489852E+04-1.26768700E+01-1.25419370E+01 1.60371016E-01-1.35029003E-04 3 4.76044093E-08-2.93662303E-12 6.87107686E+04 8.06070415E+01 3.07355313E+04 4 A4R5 G3B3 H 10C 18O 0N 0G 300.000 3000.000 1000.000 1 6.20190827E+00 1.06656275E-01-6.50829301E-05 1.86776130E-08-2.04647350E-12 2 3.34439422E+04-1.42387586E+01-1.47695663E+01 1.79658022E-01-1.48189900E-04 3 4.97722102E-08-2.06437335E-12 3.78467972E+04 8.88184030E+01 3.26588481E+04 4 P2 G3B3 H 10C 12O 0N 0G 300.000 3000.000 1000.000 1 5.73686527E+00 7.54659445E-02-4.38684869E-05 1.21616109E-08-1.30012291E-12 2 1.66022411E+04-7.75535705E+00-1.19438051E+01 1.42163159E-01-1.33497449E-04 3 6.20505718E-08-1.05766664E-11 2.01936932E+04 7.81851355E+01 2.68791478E+04 4 P2- G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1 3.97670430E+00 7.79432070E-02-4.74482168E-05 1.36376082E-08-1.49857832E-12 2 5.02964162E+04 3.31269296E+00-9.50091731E+00 1.25210503E-01-9.83718223E-05 3 2.75934175E-08 1.67954345E-12 5.29903482E+04 6.91608446E+01 2.67481900E+04 4 FLTN G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1 4.54792547E+00 9.99989740E-02-6.08701972E-05 1.74529022E-08-1.91199578E-12 2 2.54780117E+04-4.65042293E+00-1.29396091E+01 1.60319722E-01-1.26452254E-04 3 3.76049108E-08 6.84839205E-13 2.91084888E+04 8.12529218E+01 3.07741114E+04 4 ! ** Thermodynamic properties taken from ** ! ! Lawrence Livermore n-Heptane Mechanism - ver 2c ! ! "A Comprehensive Modeling Study of n-Heptane Oxidation" ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. ! Combustion and Flame 114:149-177 (1998). ! ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! ! CAS# : 2154-50-9 !C2H5O 000000N 0C 2H 5O 1G 300 5000 1000 1 ! 2.46262349E+00 2.09503959E-02-9.39291750E-06 1.56440627E-09 0.00000000E+00 2 !-3.83932658E+03 1.28738847E+01 4.94420708E-01 2.71774434E-02-1.65909010E-05 3 ! 5.15204200E-09-6.48496915E-13-3.35252925E+03 2.28079378E+01 0.00000000E+00 4 C2H5O RADICAL IU2/03C 2.H 5.O 1. 0.G 200.000 6000.000 1000.000 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 ! CAS# : 107-02-8 !C2H3CHO 000000N 0C 3H 4O 1G 300 5000 1000 1 ! 5.56154592E+00 1.79295837E-02-8.03464758E-06 1.32295375E-09 0.00000000E+00 2 !-1.29035886E+04-3.47372739E+00 2.92355162E-01 3.54321417E-02-2.94936324E-05 3 ! 1.28100124E-08-2.26144108E-12-1.16521584E+04 2.28878280E+01 0.00000000E+00 4 C2H3CHO A10/04C 3.H 4.O 1. 0.G 200.000 6000.000 1000.00 1 7.31820729E+00 1.27398510E-02-4.60112009E-06 7.44735077E-10-4.46993049E-14 2 -1.16137229E+04-1.11884734E+01 3.98487241E+00 3.40751550E-03 4.81227535E-05 3 -6.61399005E-08 2.67817331E-11-9.83297241E+03 1.03960574E+01-8.18632872E+03 4 ! CAS# : ??? C3H5O 000000N 0C 3H 5O 1G 300 5000 1000 1 3.39074577E+00 2.41301620E-02-1.13650894E-05 1.97900938E-09 0.00000000E+00 2 9.00757452E+03 1.03459501E+01 1.19822582E+00 3.05579837E-02-1.80630276E-05 3 4.86150033E-09-4.19854562E-13 9.58217784E+03 2.15566221E+01 0.00000000E+00 4 ! CAS# : 16499-18-6 N-C3H7O 000000N 0C 3H 7O 1G 300 5000 1000 1 3.42509077E+00 2.93139212E-02-1.31458358E-05 2.18800366E-09 0.00000000E+00 2 -7.01563135E+03 9.63434706E+00 2.89706514E-01 3.93075560E-02-2.48069355E-05 3 8.07083573E-09-1.07998290E-12-6.24474269E+03 2.54387810E+01 0.00000000E+00 4 ! CAS# : 106-98-9 P-C4H8 000000N 0C 4H 8O 0G 300 5000 1000 1 3.04470367E+00 3.27451765E-02-1.45363237E-05 2.39744017E-09 0.00000000E+00 2 -2.52177534E+03 1.00151514E+01-8.31372089E-01 4.52580978E-02-2.93658559E-05 3 1.00220436E-08-1.43191680E-12-1.57875035E+03 2.95084236E+01 0.00000000E+00 4 ! CAS# : 2492-36-6 or 2348-55-2 P-C4H9 000000N 0C 4H 9O 0G 300 5000 1000 1 3.81812330E+00 3.40790489E-02-1.49135433E-05 2.43205247E-09 0.00000000E+00 2 6.65901304E+03 7.30417607E+00-4.37779725E-01 4.78972364E-02-3.14023159E-05 3 1.09786472E-08-1.62010664E-12 7.68945248E+03 2.86852732E+01 0.00000000E+00 4 ! CAS# : ??? C4H7O 000000N 0C 4H 7O 1G 300 5000 1000 1 6.21920403E+00 3.10373110E-02-1.47414983E-05 2.57805897E-09 0.00000000E+00 2 2.91790666E+03-4.77187791E+00-1.60619192E+00 5.58562682E-02-4.35595767E-05 3 1.70589279E-08-2.65635180E-12 4.85090326E+03 3.47112559E+01 0.00000000E+00 4 ! CAS# : 123-72-8 C3H7CHO 000000N 0C 4H 8O 1G 300 5000 1000 1 3.99143562E+00 3.53602593E-02-1.61297177E-05 2.72102879E-09 0.00000000E+00 2 -2.76351912E+04 8.43276649E+00 1.87415959E+00 4.19240315E-02-2.35148779E-05 3 6.26913673E-09-6.09443908E-13-2.71032194E+04 1.91568574E+01 0.00000000E+00 4 ! CAS# : 130825-72-8 or ??? C5H9 000000N 0C 5H 9O 0G 300 5000 1000 1 3.78447384E+00 3.92999515E-02-1.78010500E-05 2.98594285E-09 0.00000000E+00 2 1.12889042E+04 6.61027315E+00-1.38013950E+00 5.57608487E-02-3.70143928E-05 3 1.26883901E-08-1.78538835E-12 1.25589824E+04 3.26441304E+01 0.00000000E+00 4 ! CAS# : 109-67-1 C5H10 000000N 0C 5H 10O 0G 300 5000 1000 1 3.98580522E+00 4.12429986E-02-1.84390497E-05 3.06155241E-09 0.00000000E+00 2 -5.70112071E+03 6.85332264E+00-1.06223481E+00 5.74218294E-02-3.74486890E-05 3 1.27364989E-08-1.79609789E-12-4.46546666E+03 3.22739790E+01 0.00000000E+00 4 ! CAS# : 2672-01-7 or 2492-34-4 C5H11 000000N 0C 5H 11O 0G 300 5000 1000 1 4.88920629E+00 4.22834537E-02-1.85843100E-05 3.04124763E-09 0.00000000E+00 2 3.43475468E+03 3.43704878E+00-9.05255912E-01 6.10632852E-02-4.09491825E-05 3 1.46093470E-08-2.18859615E-12 4.83995303E+03 3.25574963E+01 0.00000000E+00 4 ! CAS# : ??? or ??? C7H13 000000N 0C 7H 13O 0G 300 5000 1000 1 5.78335940E+00 5.60947716E-02-2.54855372E-05 4.28951338E-09 0.00000000E+00 2 4.88852256E+03-3.59537289E-01-2.01707658E+00 8.08915559E-02-5.43383904E-05 3 1.88066108E-08-2.66059253E-12 6.81102828E+03 3.89797235E+01 0.00000000E+00 4 ! CAS# : 592-76-7 or 14686-13-6 C7H14 000000N 0C 7H 14O 0G 300 5000 1000 1 5.45858240E+00 5.86157625E-02-2.63089416E-05 4.38018732E-09 0.00000000E+00 2 -1.33463299E+04 2.52375995E+00-2.03026994E+00 8.26324377E-02-5.45514471E-05 3 1.87705822E-08-2.67571220E-12-1.15141029E+04 4.02316266E+01 0.00000000E+00 4 ! CAS# : ??? or ??? or ??? C7H15O 000000N 0C 7H 15O 1G 300 5000 1000 1 7.08994686E+00 6.32468545E-02-2.84621689E-05 4.74318493E-09 0.00000000E+00 2 -1.96708300E+04-2.36654973E+00-4.59189934E-01 8.74464647E-02-5.69015135E-05 3 1.92195908E-08-2.68753465E-12-1.78233113E+04 3.56475170E+01 0.00000000E+00 4 ! CAS# : 3356-67-0 or 3474-30-4 or ??? or ??? C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1 3.74721159E+00 6.49345162E-02-3.01341025E-05 5.17418142E-09 0.00000000E+00 2 -3.37018357E+03 1.42780413E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3 9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 0.00000000E+00 4 ! CAS# : 142-82-5 N-C7H16 000000N 0C 7H 16O 0G 300 5000 1000 1 5.14079241E+00 6.53078671E-02-2.94827624E-05 4.93726726E-09 0.00000000E+00 2 -2.72533890E+04 2.98195967E+00-1.26836187E+00 8.54355820E-02-5.25346786E-05 3 1.62945721E-08-2.02394925E-12-2.56586565E+04 3.53732912E+01 0.00000000E+00 4 ! CAS# : ??? C7H15O2 000000C 7H 15O 2 0G 300 3500 1000 1 9.89841175E+00 6.24384509E-02-2.75935765E-05 4.50200409E-09 0.00000000E+00 2 -2.38388710E+04-1.47702893E+01 3.55252917E-01 9.42381007E-02-6.66955106E-05 3 2.54795583E-08-4.13211105E-12-2.15795254E+04 3.29433435E+01 4 ! CAS# : ??? C7H14OOH 000000N 0C 7H 15O 2G 300 3500 1000 1 9.54031950E+00 6.46084540E-02-2.96758488E-05 5.01243246E-09 0.00000000E+00 2 -1.74883860E+04-1.04500638E+01 8.49786005E-01 9.25107196E-02-6.25359834E-05 3 2.17880390E-08-3.12720398E-12-1.53640679E+04 3.32997487E+01 4 ! CAS# : ??? OC7H13OOH 000000C 7H 14O 3 0G 300 3500 1000 1 1.33203201E+01 6.05344258E-02-2.79935416E-05 4.75489693E-09 0.00000000E+00 2 -5.38228654E+04-3.13441561E+01-1.45570671E+00 1.08772384E-01-8.59757426E-05 3 3.51095315E-08-5.83436499E-12-5.02602030E+04 4.28185431E+01 4 ! CAS# : ??? C7H15O4 000000C 7H 15O 4 0G 300 3500 1000 1 1.42983169E+01 6.47818453E-02-2.91260263E-05 4.80222288E-09 0.00000000E+00 2 -3.52075456E+04-3.17211685E+01 1.89718004E+00 1.06229796E-01-8.02770218E-05 3 3.23649093E-08-5.45850472E-12-3.22790229E+04 3.02474612E+01 4 ! CAS# : ??? C7H14O 000000C 7H 14O 1 0G 300 3500 1000 1 8.46981869E+00 5.96841930E-02-2.70199354E-05 4.51229286E-09 0.00000000E+00 2 -2.92188822E+04-1.37168565E+01-4.35014619E+00 1.01435718E-01-7.70541034E-05 3 3.06059134E-08-4.99101265E-12-2.61218264E+04 5.06557622E+01 4 ! ** Thermodynamic properties taken from ** ! ! Lawrence Livermore Iso-Octane Mechanism - ver 2e ! ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. ! "A Comprehensive Modeling Study of iso-Octane Oxidation" ! Combustion and Flame 129:253-280 (2002). ! ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! ! CAS# : 2025-55-0 I-C3H7 i-propyl A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 B 43.08768 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 !I-C3H7 000000N 0C 3H 7O 0G 300 5000 1000 1 ! 8.06336900E+00 1.57448800E-02-5.18239200E-06 7.47724500E-10-3.85442200E-14 2 ! 5.31387100E+03-2.19264700E+01 1.71330000E+00 2.54261600E-02 1.58080800E-06 3 !-1.82128600E-08 8.82771000E-12 7.53580900E+03 1.29790100E+01 0.00000000E+00 4 ! CAS# : 4170-30-3 I-C3H5CHO 000000N 0C 4H 6O 1G 300 5000 1000 1 7.19597854E+00 2.49956291E-02-1.10451332E-05 1.80920430E-09 0.00000000E+00 2 -1.72891601E+04-1.12990296E+01 6.27183793E-01 4.66780254E-02-3.74430631E-05 3 1.58330542E-08-2.73952155E-12-1.57203117E+04 2.16034294E+01 0.00000000E+00 4 ! CAS# : 15157-95-6 I-C4H7 000000N 0C 4H 7O 0G 300 5000 1000 1 4.86718299E+00 2.75411161E-02-1.19816020E-05 1.93828198E-09 0.00000000E+00 2 1.34120718E+04-1.04709781E+00-7.20881697E-04 4.36495730E-02-3.16385877E-05 3 1.23984983E-08-2.04378360E-12 1.45717785E+04 2.33234340E+01 0.00000000E+00 4 ! CAS# : 309966-76-5 I-C4H7O 000000N 0C 4H 7O 1G 300 5000 1000 1 4.69209202E+00 3.18284586E-02-1.46589391E-05 2.50217365E-09 0.00000000E+00 2 4.11802116E+03 4.48457419E+00 1.74700687E+00 4.07783436E-02-2.44750243E-05 3 7.06502958E-09-7.51570589E-13 4.86979233E+03 1.94535999E+01 0.00000000E+00 4 ! CAS# : 115-11-7 I-C4H8 000000N 0C 4H 8O 0G 300 5000 1000 1 2.86958571E+00 3.29649207E-02-1.46431210E-05 2.41629691E-09 0.00000000E+00 2 -4.22675236E+03 9.39239621E+00 9.38433173E-01 3.90547287E-02-2.16437148E-05 3 5.87267077E-09-6.14435479E-13-3.74817891E+03 1.91442985E+01 0.00000000E+00 4 ! CAS# : 1605-73-8 T-C4H9 000000N 0C 4H 9O 0G 300 5000 1000 1 -1.58631603E+00 4.22347506E-02-1.93281324E-05 3.25653506E-09 0.00000000E+00 2 4.56608047E+03 3.55114583E+01-2.73729203E+00 4.55390345E-02-2.26390939E-05 3 4.56951052E-09-1.55321795E-13 4.87138887E+03 4.14144877E+01 0.00000000E+00 4 ! CAS# : 3141-58-0 or 26397-42-2 T-C4H9O 000000N 0C 4H 9O 1G 300 5000 1000 1 6.29676884E+00 3.48948567E-02-1.53075119E-05 2.49415763E-09 0.00000000E+00 2 -1.53396915E+04-7.64896367E+00-7.70464068E-01 5.81926660E-02-4.36197921E-05 3 1.74942219E-08-2.91836040E-12-1.36502805E+04 2.77576513E+01 0.00000000E+00 4 X-C7H13 000000N 0C 7H 13O 0G 300 5000 1000 1 4.05917970E+00 5.84267834E-02-2.65105662E-05 4.44249937E-09 0.00000000E+00 2 1.47082184E+02 6.64469546E+00-3.06783292E-01 7.20691145E-02-4.20233916E-05 3 1.20050088E-08-1.32605214E-12 1.23740449E+03 2.87284575E+01 0.00000000E+00 4 ! CAS# : 2213-32-3 or 762-62-9 or 625-65-0 Y-C7H14 000000N 0C 7H 14O 0G 300 5000 1000 1 5.51949920E+00 5.83988213E-02-2.60086064E-05 4.29182035E-09 0.00000000E+00 2 -1.61420030E+04-7.15568220E-02-8.42232649E-01 7.89798297E-02-5.04574475E-05 3 1.68934048E-08-2.37201987E-12-1.45971538E+04 3.19096189E+01 0.00000000E+00 4 Y-C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1 2.64218915E+00 6.61233015E-02-3.01694174E-05 5.07586154E-09 0.00000000E+00 2 -6.15969086E+03 1.76336954E+01 1.30897106E+00 6.96136442E-02-3.31150057E-05 3 5.82888256E-09 3.54427314E-14-5.78512513E+03 2.45658235E+01 0.00000000E+00 4 ! CAS# : ??? C-C8H17 000000N 0C 8H 17O 0G 300 5000 1000 1 5.37958758E+00 7.27997671E-02-3.35089976E-05 5.69648672E-09 0.00000000E+00 2 -1.02203872E+04 1.09221142E+00-9.73159697E-02 8.92653724E-02-5.12873814E-05 3 1.37640528E-08-1.27788396E-12-8.81147302E+03 2.89791898E+01 0.00000000E+00 4 D-C8H17O 000000N 0C 8H 17O 1G 300 5000 1000 1 1.04791401E+01 6.91930393E-02-3.13856849E-05 5.27482162E-09 0.00000000E+00 2 -2.54260262E+04-2.47627639E+01-3.80491312E+00 1.15184609E-01-8.57614185E-05 3 3.31877927E-08-5.24475393E-12-2.19418053E+04 4.71111423E+01 0.00000000E+00 4 ! CAS# : 540-84-1 I-C8H18 000000N 0C 8H 18O 0G 300 5000 1000 1 8.11399812E+00 7.18938145E-02-3.25717545E-05 5.46436799E-09 0.00000000E+00 2 -3.29583815E+04-1.70885610E+01-4.20868893E+00 1.11440581E-01-7.91346582E-05 3 2.92406242E-08-4.43743191E-12-2.99446875E+04 4.49521701E+01 0.00000000E+00 4 ! ** Thermodynamic properties taken from ** ! ! Lawrence Livermore n-Alkanes Mechanism - ver 2 ! ! "A Comprehensive Modeling Study of n-Heptane Oxidation" ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. ! Combustion and Flame 114:149-177 (1998). ! ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! N-C12H26 4/24/ 7 THERMC 12H 26 0 0G 300.000 5000.000 1391.000 1 3.85095037E+01 5.63550048E-02-1.91493200E-05 2.96024862E-09-1.71244150E-13 2 -5.48843465E+04-1.72670922E+02-2.62181594E+00 1.47237711E-01-9.43970271E-05 3 3.07441268E-08-4.03602230E-12-4.00654253E+04 5.00994626E+01 4 C12H25 4/24/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 1 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2 -3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3 2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4 C12H24 4/25/ 7 THERMC 12H 24 0 0G 300.000 5000.000 1391.000 91 3.74002111E+01 5.26230753E-02-1.78624319E-05 2.75949863E-09-1.59562499E-13 2 -3.89405962E+04-1.64892663E+02-2.96342681E+00 1.43992360E-01-9.61384015E-05 3 3.30174473E-08-4.62398190E-12-2.46345299E+04 5.29158870E+01 4 C12H23 7/ 4/ 7 THERMC 12H 23 0 0G 300.000 5000.000 1388.000 91 3.63070810E+01 5.08327824E-02-1.72129864E-05 2.65525499E-09-1.53390413E-13 2 -1.65178486E+04-1.55960986E+02-2.11314538E+00 1.34620184E-01-8.46497174E-05 3 2.63093386E-08-3.17345456E-12-2.62784580E+03 5.24144232E+01 4 C10H21 4/24/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1390.000 1 3.15697160E+01 4.55818403E-02-1.54994965E-05 2.39710933E-09-1.38709559E-13 2 -2.15737832E+04-1.34708986E+02-1.31358348E+00 1.17972813E-01-7.51843079E-05 3 2.43331106E-08-3.17522852E-12-9.68967550E+03 4.35010452E+01 4 C10H20 4/25/ 7 THERMC 10H 20 0 0G 300.000 5000.000 1392.000 81 3.08753903E+01 4.39971526E-02-1.49425530E-05 2.30917678E-09-1.33551477E-13 2 -3.06937307E+04-1.32705172E+02-2.42901688E+00 1.19305598E-01-7.94489025E-05 3 2.72736596E-08-3.82718373E-12-1.88708365E+04 4.70571383E+01 4 C10H19 7/ 4/ 7 THERMC 10H 19 0 0G 300.000 5000.000 1386.000 81 2.98892971E+01 4.20436908E-02-1.42237363E-05 2.19296351E-09-1.26643025E-13 2 -8.32335647E+03-1.24393427E+02-1.60243104E+00 1.09940087E-01-6.78885221E-05 3 2.04840700E-08-2.35492648E-12 3.14213354E+03 4.66861857E+01 4 C9H19 4/24/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1390.000 1 2.83097514E+01 4.12657344E-02-1.40383289E-05 2.17174871E-09-1.25692307E-13 2 -1.74516030E+04-1.18629543E+02-1.04387292E+00 1.05617283E-01-6.68199971E-05 3 2.14486166E-08-2.77404275E-12-6.80818512E+03 4.05602534E+01 4 C9H18 4/25/ 7 THERMC 9H 18 0 0G 300.000 5000.000 1392.000 71 2.76142176E+01 3.96825287E-02-1.34819446E-05 2.08390452E-09-1.20539294E-13 2 -2.65709061E+04-1.16618623E+02-2.16108263E+00 1.06958297E-01-7.10973244E-05 3 2.43971077E-08-3.42771547E-12-1.59890847E+04 4.41245128E+01 4 C9H17 7/ 4/ 7 THERMC 9H 17 0 0G 300.000 5000.000 1385.000 71 2.66222805E+01 3.77365707E-02-1.27660945E-05 1.96817987E-09-1.13659911E-13 2 -4.19756484E+03-1.08272637E+02-1.33553112E+00 9.76006888E-02-5.95533898E-05 3 1.76195310E-08-1.95825389E-12 6.02396539E+03 4.37577277E+01 4 C8H17 4/24/ 7 THERMC 8H 17 0 0G 300.000 5000.000 1390.000 1 2.50510356E+01 3.69480162E-02-1.25765264E-05 1.94628409E-09-1.12668898E-13 2 -1.33300535E+04-1.02557384E+02-7.72759438E-01 9.32549705E-02-5.84447245E-05 3 1.85570214E-08-2.37127483E-12-3.92689511E+03 3.76130631E+01 4 C8H16 4/25/ 7 THERMC 8H 16 0 0G 300.000 5000.000 1392.000 61 2.43540125E+01 3.53666462E-02-1.20208388E-05 1.85855053E-09-1.07522262E-13 2 -2.24485674E+04-1.00537716E+02-1.89226915E+00 9.46066357E-02-6.27385521E-05 3 2.15158309E-08-3.02718683E-12-1.31074559E+04 4.11878981E+01 4 C8H15 7/ 4/ 7 THERMC 8H 15 0 0G 300.000 5000.000 1385.000 61 2.33542716E+01 3.34308759E-02-1.13090513E-05 1.74349916E-09-1.00683122E-13 2 -7.12870223E+01-9.21460550E+01-1.06767837E+00 8.52582925E-02-5.12151748E-05 3 1.47537449E-08-1.56139848E-12 8.90562157E+03 4.08246085E+01 4 C6H13 3/15/96 THERMC 6H 13 0 0G 300.000 5000.000 1390.000 1 1.85385470E+01 2.83107962E-02-9.65307246E-06 1.49547585E-09-8.66336064E-14 2 -5.09299041E+03-7.04490943E+01-2.04871465E-01 6.83801272E-02-4.14447912E-05 3 1.26155802E-08-1.53120058E-12 1.83280393E+03 3.16075093E+01 4 C6H12 2/14/95 C 6H 12 0 0G 300.000 5000.000 1392.000 41 1.78337529E+01 2.67377658E-02-9.10036773E-06 1.40819768E-09-8.15124244E-14 2 -1.42062860E+04-6.83818851E+01-1.35275205E+00 6.98655426E-02-4.59408022E-05 3 1.56967343E-08-2.21296175E-12-7.34368617E+03 3.53120691E+01 4 C12H25O2 6/25/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1389.000 91 4.12070751E+01 5.69826386E-02-1.96259133E-05 3.06096125E-09-1.78149456E-13 2 -4.96208699E+04-1.78214197E+02 1.58304260E+00 1.42768096E-01-8.97641809E-05 3 2.90200208E-08-3.87985556E-12-3.50130986E+04 3.72784659E+01 4 C12H24OOH 6/25/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1389.000 91 4.27762208E+01 5.47963951E-02-1.86935922E-05 2.89771159E-09-1.67952970E-13 2 -4.35800982E+04-1.84040679E+02 1.42078475E+00 1.44039473E-01-8.95663728E-05 3 2.73266131E-08-3.21225523E-12-2.85025839E+04 4.06420206E+01 4 C12H25O4 7/6/7THERMC 12H 25O 4 0G 300.000 5000.000 1388.000 91 4.87897452E+01 5.52855994E-02-1.91572543E-05 3.00051469E-09-1.75161440E-13 2 -6.50166309E+04-2.14208496E+02 3.14841764E+00 1.53204599E-01-9.64230273E-05 3 2.94570879E-08-3.45152229E-12-4.82915577E+04 3.40092586E+01 4 C12H24O3 6/28/ 7 C 12H 24O 3 0G 300.000 5000.000 1394.000 91 4.55898728E+01 5.31250908E-02-1.82691611E-05 2.84676741E-09-1.65589525E-13 2 -7.80336986E+04-2.00571761E+02-3.25554994E-01 1.61211360E-01-1.16344903E-04 3 4.37404170E-08-6.77235945E-12-6.21377088E+04 4.57845957E+01 4 C12H24O 6/27/ 7 THERMC 12H 24O 1 0G 300.000 5000.000 1395.000 91 4.04607075E+01 5.37349188E-02-1.84947509E-05 2.88345059E-09-1.67781317E-13 2 -5.60448221E+04-1.82037718E+02-5.15650839E+00 1.60827187E-01-1.15426441E-04 3 4.32183852E-08-6.67483843E-12-4.02093059E+04 6.28440247E+01 4 C8H17O2 6/26/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1388.000 91 2.88539796E+01 3.87250890E-02-1.33542732E-05 2.08457254E-09-1.21395954E-13 2 -3.33660857E+04-1.17725200E+02 2.31555413E+00 9.46696742E-02-5.71280014E-05 3 1.72280162E-08-2.08138332E-12-2.34350483E+04 2.71322464E+01 4 C8H16OOH 6/26/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1386.000 91 3.01516942E+01 3.67482122E-02-1.24906804E-05 1.93177283E-09-1.11799171E-13 2 -2.72092925E+04-1.21960256E+02 2.27328019E+00 9.54480428E-02-5.68558246E-05 3 1.58213809E-08-1.53046111E-12-1.69395627E+04 2.99535633E+01 4 C8H17O4 7/6/7THERMC 8H 17O 4 0G 300.000 5000.000 1388.000 91 3.59167660E+01 3.73517271E-02-1.29696842E-05 2.03425618E-09-1.18872912E-13 2 -4.84712569E+04-1.50538250E+02 3.70943296E+00 1.06532813E-01-6.74885336E-05 3 2.05932783E-08-2.38483543E-12-3.66985222E+04 2.45549083E+01 4 C8H16O 6/27/ 7 C 8H 16O 1 0G 300.000 5000.000 1396.000 61 2.69194750E+01 3.64715497E-02-1.25621541E-05 1.95953108E-09-1.14063115E-13 2 -4.03678092E+04-1.16350513E+02-5.50853620E+00 1.13385440E-01-8.29188825E-05 3 3.15205162E-08-4.92028745E-12-2.92118082E+04 5.74129811E+01 4 C8H16O3 6/28/ 7 C 8H 16O 3 0G 300.000 5000.000 1395.000 91 3.29156373E+01 3.51547897E-02-1.20988802E-05 1.88636243E-09-1.09770918E-13 2 -6.16395715E+04-1.38208100E+02 4.02157642E-01 1.13203621E-01-8.45311281E-05 3 3.28035992E-08-5.21694930E-12-5.05565676E+04 3.56681599E+01 4 ! ** Thermodynamic properties taken from ** ! ! Lawrence Livermore MethylCycloHexane Mechanism - ver 1u2 ! ! "Modeling and Experimental Investigation of Methylcyclohexane ! Ignition in a Rapid Compression Machine" ! Pitz, Naik, Mhaolduin, Westbrook, Curran, Orme, Simmie ! Proc. Comb. Inst. 31:267-275 (2007) ! ! LLNL-MI-407571 - version dated 5-9-2006 W.J. Pitz ! MCH 4/22/ 4 thermC 7H 14 0 0G 300.000 5000.000 1391.000 1 2.14785343E+01 3.32215917E-02-1.14861934E-05 1.79638933E-09-1.04761864E-13 2 -3.04164647E+04-9.93118588E+01-8.09426478E+00 1.00736150E-01-7.00859796E-05 3 2.48687934E-08-3.59166681E-12-1.99875643E+04 6.00729224E+01 4 MCHR 4/22/ 4 C 7H 13 0 0G 300.000 5000.000 1382.000 1 1.95722246E+01 3.23228017E-02-1.11828685E-05 1.74974324E-09-1.02074169E-13 2 -7.17316473E+03-8.48610711E+01-4.07269869E+00 7.90108793E-02-4.28855256E-05 3 9.76721472E-09-5.10607716E-13 1.91234526E+03 4.51925495E+01 4 MCHE 8/13/ 4 thermC 7H 12 0 0G 300.000 5000.000 1393.000 1 1.91685073E+01 3.00018994E-02-1.03544497E-05 1.61735977E-09-9.42360414E-14 2 -1.46801821E+04-8.39507606E+01-6.28055908E+00 8.76219441E-02-5.97803323E-05 3 2.07727438E-08-2.93202774E-12-5.65527452E+03 5.33820048E+01 4 MCHJE 9/ 5/ 4 ally C 7H 11 0 0G 300.000 5000.000 1388.000 1 1.92512420E+01 2.78635519E-02-9.72503389E-06 1.53054082E-09-8.96482359E-14 2 2.12652431E+03-8.59585836E+01-6.41504518E+00 8.48702528E-02-5.73598328E-05 3 1.93895519E-08-2.63410119E-12 1.13479217E+04 5.29552537E+01 4 MCHDE 9/ 5/ 4 thermC 7H 10 0 0G 300.000 5000.000 1396.000 1 1.86568260E+01 2.53556683E-02-8.75521413E-06 1.36810067E-09-7.97376753E-14 2 -5.64813760E+02-7.97390193E+01-6.79923802E+00 8.76244231E-02-6.78138163E-05 3 2.71543632E-08-4.43199555E-12 7.98560864E+03 5.59657522E+01 4 MCHJDE 9/ 5/ 4 thermC 7H 9 0 0G 300.000 5000.000 1391.000 1 1.87160632E+01 2.32452043E-02-8.13692445E-06 1.28315597E-09-7.52639556E-14 2 1.62525768E+04-8.16109063E+01-6.86241952E+00 8.45179423E-02-6.48308695E-05 3 2.54065851E-08-4.05045492E-12 2.49790265E+04 5.52165735E+01 4 AF-C7H13 9/15/ 3 cC 7H 13 0 0G 300.000 5000.000 1392.000 1 2.06134786e+01 2.90889676e-02-9.92005698e-06 1.53701773e-09-8.90476783e-14 2 5.04521320e+03-7.98308032e+01-7.89883707e-02 7.56581657e-02-4.99321551e-05 3 1.72414232e-08-2.47548173e-12 1.24590619e+04 3.20127671e+01 4 C6H11 2/14/95 C 6H 11 0 0G 300.000 5000.000 1388.000 1 1.73781063E+01 2.52715626E-02-8.74710351E-06 1.36884407E-09-7.98569285E-14 2 1.33730775E+03-6.77269441E+01-1.78981302E+00 6.71660911E-02-4.34180588E-05 3 1.43931014E-08-1.96953043E-12 8.35230470E+03 3.63570478E+01 4 C-C6H11 t12/98C 6H 11 0 0G 298.150 5000.000 1000.000 1 1.28647309E+01 3.52600147E-02-1.39450525E-05 2.51808759E-09-1.70899213E-13 2 6.15531214E+02-4.88786148E+01-3.76580647E+00 5.88838077E-02 1.22955158E-07 3 -3.30729397E-08 1.42142299E-11 6.76556720E+03 4.36106643E+01 8.20243165E+03 4 C-C6H10 t 2/90C 6H 10 0 0G 200.000 6000.000 1000.000 1 0.11773904E+02 0.30947360E-01-0.11234330E-04 0.18262494E-08-0.10985119E-12 2 -0.72028376E+04-0.42658688E+02 0.23662378E+01 0.10681712E-01 0.11822112E-03 3 -0.16567854E-06 0.67612802E-10-0.24824973E+04 0.16769357E+02-0.55324968E+03 4 C6H10 5/ 4/ 4 thermC 6H 10 0 0G 300.000 5000.000 1396.000 1 1.72310456e+01 2.28916894e-02-7.83953990e-06 1.21797936e-09-7.06946520e-14 2 -1.75181678e+03-6.62711637e+01-2.39272228e+00 7.30914238e-02-5.87169405e-05 3 2.52607896e-08-4.47156104e-12 4.70465566e+03 3.77035396e+01 4 C-C6H9 t 2/92C 6H 9 0 0G 298.150 3000.000 1000.000 1 0.26295828E+02 0.86828857E-02-0.15770376E-05 0.00000000E+00 0.00000000E+00 2 0.20863563E+04-0.12573825E+03-0.35714300E+01 0.61696043E-01-0.26928803E-04 3 0.00000000E+00 0.00000000E+00 0.13657039E+05 0.39986250E+02 0.15096500E+05 4 L-C6H9 4/25/ 4 thermC 6H 9 0 0G 300.000 5000.000 1391.000 1 1.65677900e+01 2.12197886e-02-7.33428654e-06 1.14673613e-09-6.68605068e-14 2 1.86533518e+04-6.19262852e+01-1.78372708e+00 6.39458357e-02-4.57501801e-05 3 1.70813211e-08-2.64091842e-12 2.50769189e+04 3.67447003e+01 4 C-C6H8 t 2/90C 6H 8 0 0G 200.000 6000.000 1000.000 1 0.11453943E+02 0.25861139E-01-0.94007909E-05 0.15296731E-08-0.92076611E-13 2 0.69849680E+04-0.40634874E+02 0.19018200E+01 0.14819394E-01 0.91312194E-04 3 -0.13458949E-06 0.55907972E-10 0.11316750E+05 0.17407151E+02 0.13109612E+05 4 L-C6H8 11/ 5/ 3 thermC 6H 8 0 0G 300.000 5000.000 1398.000 1 1.71119166e+01 1.84563339e-02-6.33854713e-06 9.86634342e-10-5.73412967e-14 2 1.19848783e+04-6.72177638e+01-3.07637680e+00 7.60206382e-02-7.12770299e-05 3 3.45856886e-08-6.64734786e-12 1.80525340e+04 3.76776224e+01 4 C-C6H7 1/19/95 thermC 6H 7 0 0G 300.000 5000.000 1397.000 1 1.45807530E+01 1.90472668E-02-6.57818915E-06 1.02815839E-09-5.99380191E-14 2 1.73949036E+04-5.69992223E+01-6.01550859E+00 6.95380134E-02-5.43113522E-05 3 2.16857946E-08-3.50034432E-12 2.42697461E+04 5.27055540E+01 4 AD-C5H9 9/12/ 3 C 5H 9 0 0G 300.000 5000.000 1391.000 1 1.41324788e+01 2.04049427e-02-6.97672248e-06 1.08277127e-09-6.28002919e-14 2 1.32704144e+04-4.72029613e+01 5.16043332e-01 5.06942079e-02-3.28148436e-05 3 1.12295970e-08-1.62046694e-12 1.82137239e+04 2.65690184e+01 4 C5H9 1/14/99 thermC 5H 9 0 0G 300.000 5000.000 1392.000 1 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 I-C5H8 4/25/ 4 thermC 5H 8 0 0G 300.000 5000.000 1397.000 1 1.44434478E+01 1.79881464E-02-6.13571042E-06 9.50663040E-10-5.50722345E-14 2 2.15519446E+03-5.33800482E+01-1.11131238E+00 5.91227821E-02-4.93559208E-05 3 2.20613521E-08-4.02420818E-12 7.14669188E+03 2.85722066E+01 4 C5H8 3/ 1/95 thermC 5H 8 0 0G 300.000 5000.000 1395.000 1 1.39047758e+01 1.85254792e-02-6.33885215e-06 9.84235261e-10-5.71027672e-14 2 2.34402554e+03-4.99031649e+01-1.21646871e+00 5.69593952e-02-4.51457671e-05 3 1.93100960e-08-3.41706203e-12 7.35790640e+03 3.03267214e+01 4 I-C5H7 4/25/ 4 thermC 5H 7 0 0G 300.000 5000.000 1394.000 1 1.53039141E+01 1.51673841E-02-5.26527700E-06 8.25576065E-10-4.82281009E-14 2 2.01240378E+04-5.85079324E+01-1.82047180E+00 6.23666861E-02-5.70043365E-05 3 2.70549484E-08-5.12803510E-12 2.54402649E+04 3.10577950E+01 4 C5H7 xian thermC 5H 7 0 0G 300.000 5000.000 1384.000 1 1.46398802e+01 1.60860417e-02-5.66411056e-06 8.96640460e-10-5.27310389e-14 2 1.74224568e+04-5.37942559e+01-1.95534763e+00 5.58644649e-02-4.32573342e-05 3 1.75877736e-08-2.96850177e-12 2.31644590e+04 3.51104649e+01 4 J-C5H7 3/ 1/95 C 5H 7 0 0G 300.000 5000.000 1390.000 1 1.39097710e+01 1.65297050e-02-5.77689959e-06 9.09959248e-10-5.33301641e-14 2 1.77407637e+04-5.03915802e+01-3.09633318e+00 5.77446981e-02-4.48246625e-05 3 1.81069620e-08-3.00618556e-12 2.35345666e+04 4.04767446e+01 4 ! ** Thermodynamic properties taken from ** ! ! GRI-MECH Version 3.0 ! H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1 0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2 0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3 -0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4 HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1 0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2 0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3 0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4 HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1 0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2 0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3 -0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4 N L 6/88N 1 G 200.000 6000.000 1000.000 1 0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2 0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4 NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1 0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2 0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3 -0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4 N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1 0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2 0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3 0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4 NH And94 N 1H 1 G 200.000 6000.000 1000.000 1 0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2 0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3 0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4 NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1 0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2 0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3 -0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4 NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1 0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2 -0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3 -0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4 NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1 0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2 0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3 -0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4 NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1 0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2 0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3 -0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4 HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1 6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2 1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3 4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4 HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1 5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2 -3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3 5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4 HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1000.000 1 6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2 -1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3 -6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4 NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1 0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2 0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3 0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4 CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1 0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2 0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3 -0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4 HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 ! ** Thermodynamic properties taken from ** ! ! "Chemical mechanism for high temperature combustion of engine relevant fuels ! with emphasis on soot precursors" ! G. Blanquart, P. Pepiot-Desjardins, and H. Pitsch ! Comb. Flame - Volume 156, Issue 3, March 2009, Pages 588-607 ! ! Optimized geometries with B3LYP/6-311++G** ! Internal decgrees of rotation treated as in JPCA 2007 ! ! DfH : heat of formation at 298K ! Cp : heat capacity at 298K ! S : entropy at 298K ! ! Enthalpy of formation computed with G3MP2B3 ! =========================================== ! CAS# : 67152-18-5 ! DfH = 544.53 kJ/mol, Cp = 66.85 J/mol/K, S = 257.24 J/mol/K C3H2 G3B3 H 2C 3O 0N 0G 300.000 3000.000 1000.000 1 7.67920588E+00 3.85560826E-03-8.23429967E-07-6.18108592E-11 2.93114202E-14 2 6.29136323E+04-1.42211873E+01 4.52861333E+00 1.77565501E-02-2.54882946E-05 3 2.01674629E-08-6.28544707E-12 6.35410087E+04 8.09423748E-01 1.47345689E+04 4 ! CAS# : 624-67-9 ! DfH = 126.79 kJ/mol, Cp = 63.73 J/mol/K, S = 275.12 J/mol/K C3H2O G3B3 H 2C 3O 1N 0G 300.000 3000.000 1000.000 1 5.51551710E+00 1.20296564E-02-6.09058988E-06 1.48866261E-09-1.42588474E-13 2 1.29567538E+04-2.05439127E+00 1.89401982E+00 2.66301486E-02-2.97185216E-05 3 1.94290386E-08-5.43402767E-12 1.37271761E+04 1.55182339E+01 1.38364944E+04 4 ! Enthalpy of formation taken from experiments ! ============================================ ! CAS# : 75-07-0 ! DfH = -170.70 kJ/mol, Cp = 56.05 J/mol/K, S = 263.06 J/mol/K CH3CHO G3B3 H 4C 2O 1N 0G 300.000 3000.000 1000.000 1 2.68543112E+00 1.76802373E-02-8.65402739E-06 2.03680589E-09-1.87630935E-13 2 -2.21653701E+04 1.11635653E+01 1.40653856E+00 2.16984438E-02-1.47573265E-05 3 7.30435478E-09-2.09119467E-12-2.17973223E+04 1.77513265E+01 1.34501584E+04 4 ! CAS# : 2932-78-7 ! DfH = 339.00 kJ/mol, Cp = 62.91 J/mol/K, S = 254.55 J/mol/K C3H3 G3B3 H 3C 3O 0N 0G 300.000 3000.000 1000.000 1 6.14915291E+00 9.34063166E-03-3.75055354E-06 6.90156316E-10-4.60824994E-14 2 3.83854848E+04-7.45345215E+00 1.40299238E+00 3.01773327E-02-3.98449373E-05 3 2.93534629E-08-8.70554579E-12 3.93108220E+04 1.51527845E+01 1.32756763E+04 4 ! CAS# : 463-49-0 ! DfH = 190.90 kJ/mol, Cp = 59.10 J/mol/K, S = 243.32 J/mol/K A-C3H4 G3B3 H 4C 3O 0N 0G 300.000 3000.000 1000.000 1 2.56128757E+00 1.95080128E-02-1.04061366E-05 2.70165173E-09-2.75074329E-13 2 2.13894289E+04 9.20550397E+00 3.68928265E-01 2.89351397E-02-2.44386408E-05 3 1.12547166E-08-2.03040262E-12 2.17585256E+04 1.95267211E+01 1.25979025E+04 4 ! CAS# : 74-99-7 ! DfH = 185.40 kJ/mol, Cp = 60.88 J/mol/K, S = 247.91 J/mol/K P-C3H4 G3B3 H 4C 3O 0N 0G 300.000 3000.000 1000.000 1 2.81460543E+00 1.85524496E-02-9.55026768E-06 2.39951370E-09-2.37485257E-13 2 2.07010771E+04 8.60604972E+00 1.46175323E+00 2.46026602E-02-1.90219395E-05 3 8.60363422E-09-1.66729240E-12 2.09209793E+04 1.49262585E+01 1.30043710E+04 4 ! CAS# : 1981-80-2 ! DfH = 166.1 kJ/mol, Cp = 63.37 J/mol/K, S = 258.61 J/mol/K A-C3H5 G3B3 H 5C 3O 0N 0G 300.000 3000.000 1000.000 1 2.28794927E+00 2.36401575E-02-1.27891450E-05 3.36838540E-09-3.47449449E-13 2 1.83033514E+04 1.14063418E+01-1.03516444E+00 3.75043366E-02-3.26381242E-05 3 1.47662613E-08-2.43741154E-12 1.88792254E+04 2.71451071E+01 1.27188954E+04 4 ! CAS# : 115-07-1 ! DfH = 19.70 kJ/mol, Cp = 65.09 J/mol/K, S = 266.77 J/mol/K C3H6 G3B3 H 6C 3O 0N 0G 300.000 3000.000 1000.000 1 4.71697982E-01 2.89513070E-02-1.56601819E-05 4.11443199E-09-4.23075141E-13 2 1.12603387E+03 2.15237289E+01-2.29261670E-03 3.10261065E-02-1.67151548E-05 3 1.89594170E-09 1.24957915E-12 1.13437406E+03 2.35719601E+01 1.37075717E+04 4 ! CAS# : 497-20-1 ! DfH = 224.26 kJ/mol, Cp = 91.62 J/mol/K, S = 294.44 J/mol/K C5H4CH2 FULVENE G3B3 H 6C 6O 0N 0G 300.000 3000.000 1000.000 1 2.78194214E+00 4.06322016E-02-2.35029327E-05 6.51056017E-09-6.96809087E-13 2 2.43155607E+04 7.84215958E+00-5.34007612E+00 7.17283827E-02-6.45824457E-05 3 2.78691157E-08-3.95001455E-12 2.58936616E+04 4.70844323E+01 1.58884208E+04 4 ! CAS# : 106-51-4 ! DfH = -115.90 kJ/mol, Cp = 109.67 J/mol/K, S = 324.95 J/mol/K OC6H4O p-quinone G3B3 H 4C 6O 2N 0G 300.000 3000.000 1000.000 1 5.70290193E+00 3.85045001E-02-2.28744718E-05 6.43291874E-09-6.94257842E-13 2 -1.40768967E+04-3.71424836E+00-2.04371804E+00 6.60964467E-02-5.67977439E-05 3 2.24901031E-08-2.67349671E-12-1.24369410E+04 3.43096110E+01 1.95947633E+04 4 ! CAS# : 108-88-3 ! DfH = 50.00 kJ/mol, Cp = 105.42 J/mol/K, S = 321.87 J/mol/K A1CH3 G3B3 H 8C 7O 0N 0G 300.000 3000.000 1000.000 1 -1.01117220E+00 5.85301912E-02-3.47595069E-05 9.82180993E-09-1.06680870E-12 2 3.99363395E+03 2.83610783E+01-4.54072038E+00 6.85427145E-02-3.57113024E-05 3 -4.19397642E-09 7.41779795E-12 4.64121087E+03 4.57564849E+01 1.82495532E+04 4 ! CAS# : 2154-56-5 ! DfH = 207.00 kJ/mol, Cp = 108.44 J/mol/K, S = 316.61 J/mol/K A1CH2 G3B3 H 7C 7O 0N 0G 300.000 3000.000 1000.000 1 3.30049696E+00 4.80055340E-02-2.78443022E-05 7.72371356E-09-8.27154136E-13 2 2.17498572E+04 5.42371919E+00-6.07053038E+00 8.35201507E-02-7.41700083E-05 3 3.13153847E-08-4.23670868E-12 2.35894712E+04 5.07932172E+01 1.79065647E+04 4 ! CAS# : 100-52-7 ! DfH = -37.20 kJ/mol, Cp = 112.08 J/mol/K, S = 335.94 J/mol/K A1CHO G3B3 H 6C 7O 1N 0G 300.000 3000.000 1000.000 1 1.87355756E+00 5.26231551E-02-3.17644962E-05 9.06403069E-09-9.90306123E-13 2 -7.23603865E+03 1.49787009E+01-3.47171048E+00 6.92891889E-02-4.32603509E-05 3 3.43871096E-09 4.81010261E-12-6.14558774E+03 4.14094024E+01 1.95577369E+04 4 ! Enthalpy of formation from published articles ! ============================================= ! Senosian, Klippenstein & Miller 2006 ! CAS# : 6912-06-7 ! DfH = 18.74 kJ/mol, Cp = 53.75 J/mol/K, S = 259.50 J/mol/K CH2CHO G3B3 H 3C 2O 1N 0G 300.000 3000.000 1000.000 1 2.42606357E+00 1.72400021E-02-9.77132119E-06 2.66555672E-09-2.82120078E-13 2 8.33106990E+02 1.26038737E+01 1.09685733E+00 2.20228796E-02-1.44583444E-05 3 3.00779578E-09 6.08992877E-13 1.06943322E+03 1.90094813E+01 1.18831744E+04 4 ! Klippenstein & Miller 2005 ! CAS# : 460-12-8 ! DfH = 463.59 kJ/mol, Cp = 71.86 J/mol/K, S = 247.64 J/mol/K C4H2 G3B3 H 2C 4O 0N 0G 300.000 3000.000 1000.000 1 9.75839793E+00 3.78873223E-03 3.06142015E-07-6.33655024E-10 1.12930032E-13 2 5.22698696E+04-2.79084005E+01 1.73325212E-01 4.53949030E-02-7.30123830E-05 3 5.95251736E-08-1.87484716E-11 5.42239385E+04 1.80184355E+01 1.39971242E+04 4 ! CAS# : 2810-61-9 ! DfH = 547.27 kJ/mol, Cp = 72.24 J/mol/K, S = 283.58 J/mol/K N-C4H3 G3B3 H 3C 4O 0N 0G 300.000 3000.000 1000.000 1 7.25330164E+00 1.19580846E-02-5.26715675E-06 1.09981875E-09-8.84016751E-14 2 6.28977574E+04-1.05283126E+01-3.55175031E-02 4.30508503E-02-5.75729147E-05 3 4.15883142E-08-1.20750857E-11 6.43506593E+04 2.43816855E+01 1.45122794E+04 4 ! CAS# : 63707-54-0 ! DfH = 499.15 kJ/mol, Cp = 78.69 J/mol/K, S = 289.13 J/mol/K I-C4H3 G3B3 H 3C 4O 0N 0G 300.000 3000.000 1000.000 1 7.29283596E+00 1.21664949E-02-5.50925306E-06 1.19291350E-09-1.00493092E-13 2 5.71961011E+04-1.05737251E+01 3.02566263E+00 3.04693624E-02-3.68345185E-05 3 2.60035352E-08-7.62154351E-12 5.80551505E+04 9.87268458E+00 1.67101207E+04 4 ! Wheeler, Allen & Schaefer 2004 ! CAS# : 687-97-4 ! DfH = 295.00 kJ/mol, Cp = 72.70 J/mol/K, S = 278.25 J/mol/K C4H4 G3B3 H 4C 4O 0N 0G 300.000 3000.000 1000.000 1 4.97237210E+00 1.93139904E-02-9.81196508E-06 2.43005054E-09-2.37099738E-13 2 3.30561454E+04-6.23055157E-01-2.31343354E-01 4.11814497E-02-4.47624056E-05 3 2.75434157E-08-7.06376813E-12 3.40632704E+04 2.42662442E+01 1.44647417E+04 4 ! Roy et al. 2001 ! CAS# : 542-92-7 ! DfH = 134.30 kJ/mol, Cp = 76.66 J/mol/K, S = 274.82 J/mol/K C5H6 G3B3 H 6C 5O 0N 0G 300.000 3000.000 1000.000 1 2.30537462E-01 4.09571826E-02-2.41588958E-05 6.79763480E-09-7.36374421E-13 2 1.43779465E+04 2.02551234E+01-5.13691194E+00 6.06953453E-02-4.60552837E-05 3 1.28457201E-08 7.41214852E-13 1.53675713E+04 4.61567559E+01 1.36969782E+04 4 ! Entropy and Heat capacity from Kiefer et al. 2001 ! Energy from Tokmakov et al. 2003 ! Refitted from 300 to 3000 ! CAS# : 2143-53-5 ! DfH = 261.50 kJ/mol, Cp = 84.46 J/mol/K, S = 265.55 J/mol/K C5H5 Refitted H 5C 5O 0N 0G 300.000 3000.000 1000.000 1 4.21464919E+00 2.71834728E-02-1.33173209E-05 3.08980119E-09-2.77879873E-13 2 2.88952416E+04-3.05999781E-02-7.37844042E+00 9.72391818E-02-1.69579138E-04 3 1.51818667E-07-5.12075479E-11 3.05514662E+04 5.12829539E+01 1.52014006E+04 4 ! Wang & Brezinsky 1998 ! CAS# : 3177-38-3 ! DfH = 55.23 kJ/mol, Cp = 84.18 J/mol/K, S = 291.26 J/mol/K C5H4O G3B3 H 4C 5O 1N 0G 300.000 3000.000 1000.000 1 4.25344911E+00 3.13639818E-02-1.82864085E-05 5.08408365E-09-5.44845492E-13 2 3.87579835E+03 1.54537057E+00-3.64380971E+00 6.14329196E-02-5.92149236E-05 3 2.83233356E-08-5.02726134E-12 5.46809680E+03 3.98672083E+01 1.52084482E+04 4 ! Xu, Wang et al - 6th Internat Conf Chem Kinet NIST 2005 ! CAS# : 462-80-6 ! DfH = 446.01 kJ/mol, Cp = 81.19 J/mol/K, S = 284.44 J/mol/K O-C6H4 G3B3 H 4C 6O 0N 0G 300.000 3000.000 1000.000 1 2.98618725E+00 3.37637843E-02-2.00238391E-05 5.63853682E-09-6.10004145E-13 2 5.12231321E+04 7.44533121E+00-3.46229657E+00 5.74016575E-02-4.92984369E-05 3 1.90680483E-08-1.95430709E-12 5.25223614E+04 3.88488771E+01 1.45557273E+04 4 ! Enthalpy from Roux, Temprado, Chickos, Nagano - JPCRD 2008 ! CAS# : 95-13-6 ! DfH = 161.20 kJ/mol, Cp = 125.19 J/mol/K, S = 336.40 J/mol/K C9H8 Indene G3B3 H 8C 9O 0N 0G 300.000 4000.000 1000.000 1 1.32672546E+01 3.77350694E-02-1.69114895E-05 3.54398337E-09-2.83812556E-13 2 1.22543620E+04-4.94704875E+01-1.17487420E+01 1.25095830E-01-1.45097369E-04 3 9.78974470E-08-2.87961608E-11 1.84327086E+04 7.57430065E+01 1.99011852E+04 4 ! Enthalpy of formation evaluated from isodesmic reactions ! ======================================================== ! CAS# : 6067-68-1 ! DfH = 271.74 kJ/mol, Cp = 65.12 J/mol/K, S = 271.24 J/mol/K S-C3H5 G3B3 H 5C 3O 0N 0G 300.000 3000.000 1000.000 1 2.02509360E+00 2.35513249E-02-1.28254556E-05 3.39579222E-09-3.51794724E-13 2 3.11812042E+04 1.46653302E+01 3.13106581E-01 3.18769663E-02-2.53420013E-05 3 1.02999073E-08-1.35301854E-12 3.13767683E+04 2.23728832E+01 1.37214139E+04 4 ! CAS# : 15552-77-9 ! DfH = 254.55 kJ/mol, Cp = 65.05 J/mol/K, S = 273.28 J/mol/K T-C3H5 G3B3 H 5C 3O 0N 0G 300.000 3000.000 1000.000 1 3.15893724E+00 2.04649335E-02-1.00947812E-05 2.41157382E-09-2.26535162E-13 2 2.87351148E+04 8.93041515E+00 8.80980628E-01 2.96361924E-02-2.52725602E-05 3 1.43651816E-08-3.89566621E-12 2.92321259E+04 2.00163594E+01 1.40189719E+04 4 ! CAS# : 26397-37-5 ! DfH = 122.42 kJ/mol, Cp = 116.99 J/mol/K, S = 359.90 J/mol/K A1CH2O G3B3 H 7C 7O 1N 0G 300.000 3000.000 1000.000 1 2.07930551E+00 5.52718914E-02-3.31303125E-05 9.40679473E-09-1.02414852E-12 2 1.17599254E+04 1.58657771E+01-4.75332952E+00 7.85832217E-02-5.57118748E-05 3 1.19664685E-08 2.51904475E-12 1.31155256E+04 4.93043758E+01 2.01412549E+04 4 ! CAS# : 71551-80-9 ! DfH = 280.65 kJ/mol, Cp = 123.55 J/mol/K, S = 333.39 J/mol/K C9H7 Indenyl G3B3 H 7C 9O 0N 0G 300.000 4000.000 1000.000 1 1.40925252E+01 3.36504564E-02-1.50730940E-05 3.15831565E-09-2.52938691E-13 2 2.65973353E+04-5.32839911E+01-1.19141936E+01 1.27380531E-01-1.55486600E-04 3 1.06821981E-07-3.12264529E-11 3.28223057E+04 7.60295607E+01 1.95331441E+04 4 ! CAS# : ! DfH = 66.49 kJ/mol, Cp = 131.93 J/mol/K, S = 352.14 J/mol/K C9H6O Indenone G3B3 H 6C 9O 1N 0G 300.000 4000.000 1000.000 1 1.52421074E+01 3.28483103E-02-1.48451611E-05 3.13037354E-09-2.51864673E-13 2 5.11757751E+02-5.73773011E+01-9.79956537E+00 1.21481525E-01-1.46437364E-04 3 1.00581826E-07-2.97026562E-11 6.62818594E+03 6.76462131E+01 2.15595389E+04 4 ! CAS# : ??? ! DfH = 218.04 kJ/mol, Cp = 167.93 J/mol/K, S = 419.98 J/mol/K A2CH2O G3B3 H 9C 11O 1N 0G 300.000 3000.000 1000.000 1 3.88859655E+00 7.80883481E-02-4.70476187E-05 1.33962476E-08-1.46069161E-12 2 2.16424127E+04 6.09699174E+00-7.78907165E+00 1.18258386E-01-8.92609860E-05 3 2.40235423E-08 1.63301166E-12 2.40306202E+04 6.33842546E+01 2.69580322E+04 4 ! CAS# : 66-77-3 ! DfH = 34.20 kJ/mol, Cp = 166.41 J/mol/K, S = 387.78 J/mol/K A2CHO G3B3 H 8C 11O 1N 0G 300.000 3000.000 1000.000 1 -5.55792190E-01 8.73748443E-02-5.61818352E-05 1.67233286E-08-1.88092851E-12 2 1.03455228E+03 2.63086898E+01-4.87929110E+00 9.83093630E-02-4.54845339E-05 3 -2.01808344E-08 1.77149134E-11 1.63189711E+03 4.72936201E+01 2.64242757E+04 4 ! ** Thermodynamic properties taken from ** ! ! Optimized geometries with B3LYP/6-311++G** ! Internal decgrees of rotation treated as in JPCA 2007 ! ! Guillaume Blanquart ! ! DfH : heat of formation at 298K ! Cp : heat capacity at 298K ! S : entropy at 298K ! ! Enthalpy of formation from experiments ! ====================================== ! CAS# : 108-95-2 ! DfH = -96.36 kJ/mol, Cp = 104.84 J/mol/K, S = 313.81 J/mol/K A1OH G3B3 H 6C 6O 1N 0G 300.000 3000.000 1000.000 1 9.33151850E-01 5.06597504E-02-3.17618838E-05 9.37558892E-09-1.05294081E-12 2 -1.37575260E+04 1.87340783E+01-3.56571190E+00 6.60135435E-02-3.92957818E-05 3 -3.62253930E-09 8.62415610E-12-1.31101467E+04 4.01377192E+01 1.74233811E+04 4 ! Enthalpy of formation from published articles ! ============================================= ! Wheeler, Allen & Schaefer 2004 ! CAS# : 106-99-0 ! DfH = 111.13 kJ/mol, Cp = 80.72 J/mol/K, S = 278.84 J/mol/K ! Hindered Rotor : J. Chem. Phys. 125, 049902 (2006); DOI:10.1063/1.2219449 C4H6 G3B3 H 6C 4O 0N 0G 300.000 3000.000 1000.000 1 -8.99531092E+00 6.01715069E-02-4.20057758E-05 1.33330056E-08-1.57423690E-12 2 1.49296107E+04 7.11866909E+01 4.01336263E+00 4.44626850E-03 7.80683019E-05 3 -1.11674129E-07 4.60753846E-11 1.14807231E+04 6.77079654E+00 1.52139280E+04 4 ! CAS# : 86181-68-2 ! DfH = 363.04 kJ/mol, Cp = 77.44 J/mol/K, S = 305.68 J/mol/K N-C4H5 G3B3 H 5C 4O 0N 0G 300.000 3000.000 1000.000 1 4.87674639E+00 2.27534299E-02-1.17714698E-05 2.95251455E-09-2.91456566E-13 2 4.11081097E+04 2.21507772E+00-1.16849950E+00 4.79006074E-02-5.12377002E-05 3 3.06244264E-08-7.59906965E-12 4.22787216E+04 3.11630273E+01 1.56214077E+04 4 ! CAS# : 108179-96-0 ! DfH = 318.22 kJ/mol, Cp = 79.53 J/mol/K, S = 292.35 J/mol/K I-C4H5 G3B3 H 5C 4O 0N 0G 300.000 3000.000 1000.000 1 4.34643669E+00 2.45761440E-02-1.30953685E-05 3.38848125E-09-3.43519633E-13 2 3.58709780E+04 3.29579091E+00-3.31905498E-01 4.40163876E-02-4.27690246E-05 3 2.31284316E-08-5.17171519E-12 3.67510686E+04 2.56362838E+01 1.55688047E+04 4 ! Sebbar, Bockhorn, Bozzelli IJCK 2007 ! CAS# : 2122-46-5 ! DfH = 53.98 kJ/mol, Cp = 97.83 J/mol/K, S = 311.94 J/mol/K A1O G3B3 H 5C 6O 1N 0G 300.000 3000.000 1000.000 1 3.39256520E+00 4.17379690E-02-2.49836783E-05 7.08827005E-09-7.71343006E-13 2 3.60336039E+03 6.16401148E+00-4.51502441E+00 7.03951529E-02-5.92556211E-05 3 2.12909623E-08-1.45168676E-12 5.19173466E+03 4.47023480E+01 1.68535564E+04 4 ! Enthalpy of formation computed with G3MP2B3 ! =========================================== ! CAS# : 53561-65-2 ! DfH = 795.24 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K C4H G3B3 H 1C 4O 0N 0G 300.000 3000.000 1000.000 1 7.44964925E+00 5.23173174E-03-1.96340383E-06 3.00667811E-10-1.16121546E-14 2 9.30052443E+04-1.24961267E+01 3.23559253E+00 2.27091533E-02-3.18443291E-05 3 2.44864804E-08-7.57986440E-12 9.39080960E+04 7.90671244E+00 1.42589122E+04 4 ! CAS# : ?? ! DfH = 171.18 kJ/mol, Cp = 153.76 J/mol/K, S = 420.11 J/mol/K C8H9O2 G3B3 H 9C 8O 2N 0G 300.000 3000.000 1000.000 1 1.74946727E+00 7.33868774E-02-4.43641045E-05 1.26915924E-08-1.39033842E-12 2 1.71120874E+04 2.02610849E+01-3.87929417E+00 8.98132066E-02-4.93685508E-05 3 -4.06345681E-09 9.57158935E-12 1.81922098E+04 4.80636199E+01 2.75394622E+04 4 ! CAS# : ?? ! DfH = 171.18 kJ/mol, Cp = 153.76 J/mol/K, S = 420.11 J/mol/K C8H8OOH G3B3 H 9C 8O 2N 0G 300.000 3000.000 1000.000 1 1.74946727E+00 7.33868774E-02-4.43641045E-05 1.26915924E-08-1.39033842E-12 2 1.71120874E+04 2.02610849E+01-3.87929417E+00 8.98132066E-02-4.93685508E-05 3 -4.06345681E-09 9.57158935E-12 1.81922098E+04 4.80636199E+01 2.75394622E+04 4 ! CAS# : ?? ! DfH = -142.66 kJ/mol, Cp = 170.32 J/mol/K, S = 441.46 J/mol/K OC8H7OOH G3B3 H 8C 8O 3N 0G 300.000 3000.000 1000.000 1 5.90515216E+00 6.70729450E-02-4.03281386E-05 1.14965704E-08-1.25640981E-12 2 -2.17516302E+04 5.77311543E-01-1.93576547E+00 9.24900716E-02-6.09729593E-05 3 7.89850275E-09 5.41026965E-12-2.01714879E+04 3.91784215E+01 3.10697988E+04 4 ! Enthalpy of formation evaluated from isodesmic reactions ! ======================================================== ! CAS# : 2396-02-3 ! DfH = 306.55 kJ/mol, Cp = 103.82 J/mol/K, S = 340.28 J/mol/K ! All isomers lumped into m-methyl-phenyl (degeneracy=2.5) A1CH3* G3B3 H 7C 7O 0N 0G 300.000 3000.000 1000.000 1 5.19780822E-01 5.26219754E-02-3.12983433E-05 8.84817377E-09-9.61252202E-13 2 3.45681510E+04 2.33397406E+01-3.91657299E+00 6.65870094E-02-3.99725038E-05 3 2.04680797E-09 4.98559390E-12 3.54243469E+04 4.51374437E+01 1.82014718E+04 4 ! CAS# : ! DfH = 19.06 kJ/mol, Cp = 120.95 J/mol/K, S = 361.48 J/mol/K ! All isomers lumped into m-methyl-phenoxy (degeneracy=2.5) OA1CH3 G3B3 H 7C 7O 1N 0G 300.000 3000.000 1000.000 1 4.14521668E+00 5.02784126E-02-2.90785098E-05 8.02843592E-09-8.55794251E-13 2 -1.22524065E+03 5.33490308E+00-3.88641950E+00 7.84259616E-02-6.20806903E-05 3 2.17166947E-08-1.65778530E-12 4.71681386E+02 4.48067664E+01 2.12767448E+04 4 ! CAS# : 108-39-4 or 106-44-5 or 95-48-7 ! DfH = -130.84 kJ/mol, Cp = 126.57 J/mol/K, S = 369.31 J/mol/K ! All isomers lumped into m-methyl-phenol (degeneracy=2.5) HOA1CH3 G3B3 H 8C 7O 1N 0G 300.000 3000.000 1000.000 1 -6.71722270E-02 6.31866960E-02-3.90767950E-05 1.14166541E-08-1.27265055E-12 2 -1.78554350E+04 2.72088941E+01-2.49882920E+00 6.91527256E-02-2.88085659E-05 3 -1.72912650E-08 1.36326668E-11-1.76336196E+04 3.87490183E+01 2.13123443E+04 4 ! CAS# : 108-38-3 ! DfH = 17.18 kJ/mol, Cp = 127.33 J/mol/K, S = 366.41 J/mol/K ! All isomers lumped into m-xylene (degeneracy=2.5) A1CH3CH3 G3B3 H 10C 8O 0N 0G 300.000 3000.000 1000.000 1 -1.95577967E+00 7.09552723E-02-4.19975432E-05 1.18372259E-08-1.28339716E-12 2 -6.91883225E+01 3.59161008E+01-3.46066830E+00 7.17789316E-02-2.55611032E-05 3 -1.74870775E-08 1.22856956E-11 1.62314629E+02 4.36521185E+01 2.21996114E+04 4 ! CAS# : 2348-47-2 ! DfH = 173.79 kJ/mol, Cp = 130.21 J/mol/K, S = 366.65 J/mol/K ! All isomers lumped into m-xylyl radical (degeneracy=2.5) A1CH3CH2 G3B3 H 9C 8O 0N 0G 300.000 3000.000 1000.000 1 2.36833258E+00 6.03935028E-02-3.50507105E-05 9.72810282E-09-1.04236133E-12 2 1.76344521E+04 1.35706841E+01-5.06171538E+00 8.70708264E-02-6.45749806E-05 3 1.84648642E-08 4.97871788E-13 1.90750247E+04 4.96831365E+01 2.18112743E+04 4 ! CAS# : 620-23-5 ! DfH = -70.83 kJ/mol, Cp = 134.19 J/mol/K, S = 383.80 J/mol/K ! All isomers lumped into m-tolualdehyde (degeneracy=2.5) A1CH3CHO G3B3 H 8C 8O 1N 0G 300.000 3000.000 1000.000 1 9.22059379E-01 6.50623128E-02-3.90202529E-05 1.10866861E-08-1.20786311E-12 2 -1.13895901E+04 2.29799582E+01-2.28640538E+00 7.20780836E-02-3.23578774E-05 3 -1.04515180E-08 9.86065956E-12-1.07389561E+04 3.92085598E+01 2.36568246E+04 4 ! CAS# : ??? ! DfH = 88.32 kJ/mol, Cp = 137.09 J/mol/K, S = 378.43 J/mol/K ! All isomers lumped into m-tolualdehyde radical (degeneracy=2.5) A1CHOCH2 G3B3 H 7C 8O 1N 0G 300.000 3000.000 1000.000 1 5.25955102E+00 5.44879576E-02-3.20685601E-05 8.97677768E-09-9.66803716E-13 2 6.61511721E+03-1.14571359E-01-3.91654934E+00 8.75542631E-02-7.17106548E-05 3 2.57664520E-08-2.00458849E-12 8.48223476E+03 4.46893143E+01 2.32786611E+04 4 ! CAS# : 626-19-7 ! DfH = -153.34 kJ/mol, Cp = 141.61 J/mol/K, S = 391.23 J/mol/K ! All isomers lumped into m-phthalaldehyde (degeneracy=2.5) A1CHOCHO G3B3 H 6C 8O 2N 0G 300.000 3000.000 1000.000 1 3.92023646E+00 5.90009596E-02-3.59224864E-05 1.02976725E-08-1.12780488E-12 2 -2.20802686E+04 8.20067367E+00-1.05921174E+00 7.25550600E-02-3.97445378E-05 3 -2.80273311E-09 7.21999995E-12-2.09983131E+04 3.32342592E+01 2.53321655E+04 4 ! CAS# : 90-12-0 ! DfH = 118.40 kJ/mol, Cp = 160.90 J/mol/K, S = 376.27 J/mol/K A2CH3 G3B3 H 10C 11O 0N 0G 300.000 3000.000 1000.000 1 1.43553166E+00 8.12453307E-02-4.85900900E-05 1.37795894E-08-1.49924613E-12 2 1.04031044E+04 1.42736010E+01-7.20788596E+00 1.09244669E-01-7.11311046E-05 3 9.43727348E-09 6.02816350E-12 1.21406213E+04 5.68169697E+01 2.53832497E+04 4 ! CAS# : 7419-60-5 ! DfH = 285.07 kJ/mol, Cp = 158.73 J/mol/K, S = 379.02 J/mol/K A2CH2 G3B3 H 9C 11O 0N 0G 300.000 3000.000 1000.000 1 4.97463689E+00 7.11469171E-02-4.20246831E-05 1.18025539E-08-1.27461838E-12 2 2.96267836E+04-3.38251552E+00-9.33279584E+00 1.23840886E-01-1.08233582E-04 3 4.33681755E-08-5.01787746E-12 3.25141112E+04 6.62741498E+01 2.47040840E+04 4 H2C4O USC/07C 4H 2O 1 0G 300.000 5000.000 1 0.84292183E+01 0.10502701E-01-0.42066836E-05 0.71184902E-09-0.35796602E-13 2 0.22907807E+05-0.16511997E+02 0.31811900E+01 0.29840752E-01-0.32832409E-04 3 0.20631813E-07-0.54200598E-11 0.24125576E+05 0.94210100E+01 4