! Z230 mechanism, multicomponent fuel mixture ! Develped by N. Zettervall at FOI, Sweden, 2025-09-12 ! Reference, FOI report: FOI-D--1452--SE ! ! Fuel molecules: ! IC8H18 ! NC10H22 ! NC12H26 ! IC12H26 ! DECALIN ! TMBENZ ! C10H7CH3 ! NC7H16 ! IC10H22 ! CYCLOHEXANE ! METHYLCYCLOHEXANE ! TETRALIN ! TOLUENE ! ! Use all 13 fuel components or any combination. ! Remove all fuel and fuel radical molecules and reactions ! not used to minimize the mechanism size. ELEM H O C N END SPECIES NC12H26 NC12H25 NC12H25O2 NC12H24OOH NC12H24 NC12ket NOOC12H24OOH C5H11CO IC12H26 IC12H25 IC12H25O2 IC12H24OOH IC12H24 IC12ket IOOC12H24OOH NC10H22 NC10H21 NC10H21O2 NC10H20OOH NC10H20 NC10ket NOOC10H20OOH IC8H18 IC8H17 IC8H17O2 IC8H16OOH IC8H16 IC8ket IOOC8H16OOH C10H7CH3 C10H7 C5H4 C4H4 C4H3 C4H2 TMBENZ O-XYLCH2 O-XYLCH2OO O-CH2TOLCH2OOH O2CH2TOLCH2OOH TMBKET DECALIN RDECALIN RDECOO QDECOOH ZDECA KHDECA C10H16 CYC6H12 CYC6H11 CYC6-OO CYC6-QOOH CYC6-OOQOOH CYC6-OQOOH CYC6H10 MCYC6 RMCYC6 RMCYC6-OO MCYC6-QOOH MCYC6-OOQOOH KMCYC6 C7H12 IC10H22 IC10H21 IC10H21O2 IC10H20OOH IC10H20 IC10ket IOOC10H20OOH TETRALIN RTETRALIN RTETRAOO RTETRAOOH O2-RTETRAOOH TETKET NC7H16 NC7H15 NC7H15O2 NC7H14OOH NC7H14 NC7ket NOOC7H14OOH TOLUENE C7H7 C7H7O2 C7H6OOH OOC7H6OOH TOLKET C2H5 C2H4 C2H3 C2H2 C2H CH2 CH CH4 CH3 CH3O CH2O HCO CO CO2 O2 N2 H2O H O OH H2 HO2 H2O2 END THERMO ALL 200.000 1000.000 6000.000 NC12H26 C 12H 26 G200.000 6000.000 1000.000 1 3.70187925E+01 5.54721488E-02-1.92079548E-05 3.08175574E-09-1.84800617E-13 2 -5.26984458E+04-1.61453501E+02 2.13264480E+01-3.86394002E-02 3.99476113E-04 3 -5.06681097E-07 2.00697878E-10-4.22475053E+04-4.85848300E+01 4 NC12H25 C 12H 25 G300.000 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 NC12H25O2 C 12H 25O 2 G300.000 5000.000 1000.000 1 2.84782000E+01 5.37539000E-02-1.68186000E-05 2.51367000E-09-1.47208000E-13 2 -3.74118000E+04-1.09121000E+02 5.31404000E+00 8.93873000E-02 1.45351000E-05 3 -7.49250000E-08 3.35325000E-11-2.98918000E+04 1.69741000E+01 4 NC12H24OOH C 12H 25O 2 G300.000 5000.000 1000.000 1 2.92019000E+01 5.15917000E-02-1.57327000E-05 2.30306000E-09-1.32640000E-13 2 -3.11192000E+04-1.08855000E+02 5.15231000E+00 9.97913000E-02-1.80635000E-05 3 -4.18435000E-08 2.22786000E-11-2.38380000E+04 1.93526000E+01 4 NC12H24 C 12H 24 G300.000 5000.000 1391.000 1 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 NC12ket C 12H 24O 3 G300.000 5000.000 1000.000 1 2.36731000E+01 6.16392000E-02-2.09836000E-05 3.33166000E-09-2.03590000E-13 2 -7.18258000E+04-7.77662000E+01 8.80733000E+00 6.50623000E-02 6.95058000E-05 3 -1.26905000E-07 5.10991000E-11-6.65361000E+04 6.84155000E+00 4 NOOC12H24OOH C 12H 25O 4 G300.000 5000.000 1000.000 1 3.50907000E+01 5.10590000E-02-1.54345000E-05 2.24627000E-09-1.28901000E-13 2 -5.12675000E+04-1.37750000E+02 4.81972000E-01 1.45020000E-01-9.99308000E-05 3 2.60422000E-08 1.19358000E-12-4.16875000E+04 4.13429000E+01 4 C5H11CO C 6H 11O 1 G300.000 5000.000 1000.000 1 1.94783812E+01 2.50466029E-02-8.54861346E-06 1.32557944E-09-7.68503296E-14 2 -2.07923937E+04-7.21995578E+01 2.14479069E+00 6.17863563E-02-3.74134690E-05 3 1.13283795E-08-1.36917698E-12-1.43451172E+04 2.23128045E+01 4 IC12H26 C 12H 26 G300.000 3500.000 1800.000 1 3.61414094E+01 6.11045883E-02-2.24641073E-05 3.93182441E-09-2.73349363E-13 2 -5.40359186E+04-1.56831960E+02-2.66627705E+00 1.47343892E-01-9.43301934E-05 3 3.05488933E-08-3.97016449E-12-4.00651514E+04 5.32033350E+01 4 IC12H25 C 12H 25 G300.000 3500.000 1800.000 1 3.17005579E+01 6.61544325E-02-2.66295230E-05 5.21804510E-09-4.10998519E-13 2 -2.88525898E+04-1.31607624E+02-2.06085145E+00 1.41179787E-01-8.91506513E-05 3 2.83740186E-08-3.62710594E-12-1.66984825E+04 5.11161660E+01 4 IC12H25O2 C 12H 25O 2 G300.000 3500.000 1800.000 1 3.82754174E+01 6.23046009E-02-2.29785783E-05 3.99220438E-09-2.72630412E-13 2 -4.86703034E+04-1.60846136E+02 1.39669302E+00 1.44257322E-01-9.12725124E-05 3 2.92862540E-08-3.78569287E-12-3.53939626E+04 3.87492139E+01 4 IC12H24OOH C 12H 25O 2 G300.000 3500.000 1800.000 1 4.28763735E+01 5.51011625E-02-1.90602563E-05 3.05791504E-09-1.89217484E-13 2 -4.53973988E+04-1.84606456E+02 5.27389361E-01 1.49210016E-01-9.74843011E-05 3 3.21038575E-08-4.22337617E-12-3.01517645E+04 4.45950809E+01 4 IC12H24 C 12H 24 G300.000 5000.000 1391.000 1 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 IC12ket C 12H 24O 3 G300.000 3500.000 1800.000 1 2.89762540E+01 8.51935060E-02-4.32222040E-05 1.03184896E-08-9.52873635E-13 2 -7.66784457E+04-1.07151303E+02 4.95723377E+00 1.38569107E-01-8.77018710E-05 3 2.67924404E-08-3.24092235E-12-6.80315984E+04 2.28446447E+01 4 IOOC12H24OOH C 12H 25O 4 G300.000 3500.000 1800.000 1 4.68889668E+01 5.84439691E-02-2.09491581E-05 3.49897610E-09-2.27324947E-13 2 -6.45487872E+04-2.03262107E+02 2.75932352E+00 1.56509843E-01-1.02670720E-04 3 3.37662211E-08-4.43110898E-12-4.86621157E+04 3.55767286E+01 4 NC10H22 C 10H 22 G200.000 6000.000 1000.000 1 2.94782956E+01 4.90518943E-02-1.70317179E-05 2.72919300E-09-1.63370772E-13 2 -4.43022624E+04-1.24062121E+02 1.54328173E+01-1.32979232E-02 2.82480581E-04 3 -3.65923298E-07 1.45372117E-10-3.58632831E+04-2.79454341E+01 4 NC10H21 C 10H 21 G200.000 6000.000 1000.000 1 2.33759939E+01 5.75362038E-02-2.10968020E-05 3.46309821E-09-2.09434030E-13 2 -1.87658614E+04-8.68825727E+01 1.48510661E+01-3.85330874E-03 2.43710502E-04 3 -3.17547576E-07 1.25908377E-10-1.27861722E+04-2.35344919E+01 4 NC10H21O2 C 10H 21O 2 G300.000 5000.000 1389.000 1 3.52386548E+01 4.75793514E-02-1.63731335E-05 2.55214038E-09-1.48474197E-13 2 -4.32282603E+04-1.50404303E+02 1.01431524E+00 1.24157438E-01-8.21448954E-05 3 2.85684148E-08-4.17000221E-12-3.08616979E+04 3.48377002E+01 4 NC10H20OOH C 10H 21O 2 G300.000 5000.000 1388.000 1 3.68332677E+01 4.53428413E-02-1.54184908E-05 2.38498991E-09-1.38036821E-13 2 -3.71990810E+04-1.56373019E+02 9.61894530E-01 1.24898703E-01-8.11308378E-05 3 2.63555947E-08-3.38606023E-12-2.43666092E+04 3.77015795E+01 4 NC10H20 C 10H 20 G298.150 5000.000 1000.000 1 2.39013980E+01 5.38878964E-02-2.01285612E-05 3.52665091E-09-2.34996859E-13 2 -2.85617759E+04-9.25811186E+01 2.73154321E+00 7.88862849E-02 2.51641756E-05 3 -8.52509662E-08 3.92427894E-11-2.06898473E+04 2.57333929E+01 4 NC10ket C 10H 20O 3 G300.000 5000.000 1395.000 1 3.88320323E+01 4.46264561E-02-1.53792779E-05 2.39980861E-09-1.39724887E-13 2 -7.36287238E+04-1.67457676E+02-2.34342212E-01 1.38766838E-01-1.04003274E-04 3 4.11720893E-08-6.75354155E-12-6.02546784E+04 4.14912366E+01 4 NOOC10H20OOH C 10H 21O 4 G300.000 5000.000 1388.000 1 4.26897857E+01 4.59447184E-02-1.59146224E-05 2.49205540E-09-1.45456593E-13 2 -5.85330678E+04-1.85554231E+02 2.65145491E+00 1.34665017E-01-8.94738939E-05 3 2.96279281E-08-3.90540332E-12-4.41599446E+04 3.11630265E+01 4 IC8H18 C 8H 18 G300.000 3500.000 1390.000 1 2.06155885E+01 4.43694094E-02-1.35968858E-05 1.75327621E-09-6.83090867E-14 2 -3.76580614E+04-8.42148794E+01-5.96912082E+00 1.20872170E-01-9.61538218E-05 3 4.13489290E-08-7.18982937E-12-3.02675122E+04 5.27954202E+01 4 IC8H17 C 8H 17 G300.000 3500.000 1530.000 1 2.65104230E+01 3.01796816E-02-5.82184988E-06 1.42085775E-11 7.60110768E-14 2 -1.80373025E+04-1.14981197E+02-3.32961207E+00 1.08192845E-01-8.23053436E-05 3 3.33403496E-08-5.36943681E-12-8.90625182E+03 4.16697270E+01 4 IC8H17O2 C 8H 17O 2 G300.000 3500.000 1600.000 1 2.43863221E+01 4.79091863E-02-1.96116165E-05 3.85759153E-09-3.01446048E-13 2 -3.51809040E+04-9.31491997E+01-7.10506923E-01 1.10651259E-01-7.84323095E-05 3 2.83662136E-08-4.13091825E-12-2.71499187E+04 3.97240936E+01 4 IC8H16OOH C 8H 17O 2 G300.000 3500.000 1560.000 1 2.59202581E+01 4.65574276E-02-1.91478836E-05 3.78861311E-09-2.97862013E-13 2 -2.91331926E+04-1.00455337E+02-9.92411233E-01 1.15564272E-01-8.55006187E-05 3 3.21444828E-08-4.84207190E-12-2.07364398E+04 4.13504180E+01 4 IC8H16 C 8H 16 G300.000 3500.000 1400.000 1 1.88616063E+01 4.14292819E-02-1.28170543E-05 1.66806735E-09-6.58961701E-14 2 -2.24684067E+04-7.38514297E+01-5.35586582E+00 1.10622059E-01-8.69521730E-05 3 3.69705048E-08-6.36990286E-12-1.56875145E+04 5.11323812E+01 4 IC8ket C 8H 16O 3 G300.000 3500.000 1770.000 1 3.33140926E+01 3.48304479E-02-1.19632189E-05 1.85711682E-09-1.07309433E-13 2 -6.88276671E+04-1.40834098E+02 5.55148980E-01 1.08861959E-01-7.47017874E-05 3 2.54874628E-08-3.44492892E-12-5.72310011E+04 3.59135548E+01 4 IOOC8H16OOH C 8H 17O 4 G300.000 3500.000 1710.000 1 3.48314225E+01 3.98146097E-02-1.43978345E-05 2.42273588E-09-1.57988116E-13 2 -5.01227380E+04-1.45334518E+02 1.76391327E+00 1.17165508E-01-8.22495001E-05 3 2.88756269E-08-4.02536985E-12-3.88136498E+04 3.19375985E+01 4 C10H7CH3 C 11H 10 G200.000 3500.000 1700.000 1 3.19556671E+01 1.89589747E-02-2.92887930E-06-5.41537998E-10 1.30075116E-13 2 -1.51641167E+03-1.52538802E+02-7.17710534E+00 1.11036086E-01-8.41733896E-05 3 3.13190543E-08-4.55530610E-12 1.17887310E+04 5.70191587E+01 4 C10H7 C 10H 7 G200.000 3500.000 1490.000 1 2.12397127E+01 2.27484190E-02-6.96640086E-06 8.04033892E-10-1.68765826E-14 2 3.76445830E+04-9.11799918E+01-6.45168838E+00 9.70877508E-02-8.18046543E-05 3 3.42887110E-08-5.63511100E-12 4.58966205E+04 5.34576808E+01 4 C5H4 C 5H 4 G200.000 3500.000 1310.000 1 6.52292971E+00 1.75112092E-02-7.24525150E-06 1.36813992E-09-9.77801509E-14 2 6.01459585E+04-1.09295493E+01-1.67820643E+00 4.25528463E-02-3.59188817E-05 3 1.59603181E-08-2.88254699E-12 6.22946562E+04 3.08507212E+01 4 C4H4 C 4H 4 G300.000 3500.000 1290.000 1 7.65777119E+00 1.26498258E-02-4.62248950E-06 7.81217082E-10-5.07629107E-14 2 3.13366016E+04-1.49692661E+01 7.13119716E-01 3.41836288E-02-2.96617954E-05 3 1.37214268E-08-2.55855550E-12 3.31283217E+04 2.03030643E+01 4 C4H3 C 4H 3 G300.000 3500.000 1590.000 1 1.30208969E+01 1.53590364E-03 1.80568200E-06-9.30237204E-10 1.18077198E-13 2 6.01811751E+04-4.25791500E+01 2.34662666E+00 2.83894138E-02-2.35278181E-05 3 9.69177543E-09-1.55205057E-12 6.35755930E+04 1.38680560E+01 4 C4H2 C 4H 2 G300.000 3500.000 720.000 1 7.13414735E+00 1.00526308E-02-4.84819206E-06 1.14884604E-09-1.07722834E-13 2 5.27577824E+04-1.36443516E+01-4.34754087E-01 5.21020832E-02-9.24512179E-05 3 8.22627589E-08-2.82722759E-11 5.38477042E+04 2.03848077E+01 4 TMBENZ C 9H 12 G300.000 5000.000 1392.000 1 2.24636256E+01 3.09373045E-02-1.05672004E-05 1.63939446E-09-9.50754175E-14 2 -1.31832285E+04-9.64859907E+01-5.09445230E-01 7.71633123E-02-4.22120427E-05 3 9.40469135E-09-3.61797692E-13-4.54881569E+03 2.93852054E+01 4 O-XYLCH2 C 9H 11 G300.000 5000.000 1392.000 1 2.35491327E+01 2.80219819E-02-9.68147785E-06 1.51340969E-09-8.82294056E-14 2 5.77366071E+03-1.01400385E+02-3.42673437E+00 9.38405759E-02-7.23402993E-05 3 2.91583208E-08-4.82826512E-12 1.48980536E+04 4.25450196E+01 4 O-XYLCH2OO C 9H 11O 2 G300.000 5000.000 1430.000 1 2.78906974E+01 2.92440161E-02-1.01692679E-05 1.59752054E-09-9.34829377E-14 2 -7.77629203E+03-1.20922402E+02 4.91206986E+00 6.13801024E-02-1.07748172E-05 3 -1.30777276E-08 4.97053509E-12 2.10114471E+03 9.70228486E+00 4 O-CH2TOLCH2OOH C 9H 11O 2 G300.000 5000.000 1393.000 1 2.91293520E+01 2.78100555E-02-9.66891856E-06 1.51762538E-09-8.87206373E-14 2 -5.27510810E+03-1.26040128E+02-6.92238808E+00 1.33165281E-01-1.31622125E-04 3 6.60866205E-08-1.29953703E-11 5.36672967E+03 6.04801749E+01 4 O2CH2TOLCH2OOH C 9H 11O 4 G300.000 5000.000 1378.000 1 3.45712614E+01 2.80726306E-02-9.82773156E-06 1.55116152E-09-9.10780879E-14 2 -1.92530673E+04-1.51867160E+02 1.54622237E-01 1.08227622E-01-8.12206140E-05 3 3.05982470E-08-4.66060801E-12-7.30235161E+03 3.30231873E+01 4 TMBKET C 9H 10O 3 G300.000 5000.000 1494.000 1 2.87004158E+01 2.90606087E-02-1.03774930E-05 1.66359641E-09-9.88170310E-14 2 -3.33870626E+04-1.22524227E+02-9.46162756E+00 1.49116055E-01-1.50500744E-04 3 7.28884952E-08-1.33369524E-11-2.36062834E+04 7.07452181E+01 4 DECALIN C 10H 18 G300.000 3500.000 1750.000 1 2.70110296E+01 4.68748171E-02-1.63895490E-05 2.62563687E-09-1.59789734E-13 2 -3.79226289E+04-1.35167747E+02-1.45870783E+01 1.41956207E-01-9.78878828E-05 3 3.36726212E-08-4.59507321E-12-2.33632912E+04 8.87980358E+01 4 RDECALIN C 10H 17 G300.000 3500.000 1800.000 1 2.85620333E+01 4.11366392E-02-1.36024110E-05 2.01592783E-09-1.09376626E-13 2 -1.53025063E+04-1.39641687E+02-1.39601308E+01 1.35630337E-01-9.23471594E-05 3 3.11806495E-08-4.16003241E-12 5.47278060E+00 9.04971362E+01 4 RDECOO C 10H 17O 2 G300.000 3500.000 1800.000 1 1.72379174E+01 3.76978745E-02-1.66331315E-05 3.54555182E-09-3.00284988E-13 2 -1.92027471E+04-7.01676462E+01-6.00367537E+00 8.93458584E-02-5.96731181E-05 3 1.94862876E-08-2.51427606E-12-1.08357738E+04 5.56207021E+01 4 QDECOOH C 10H 17O 2 G300.000 3500.000 1800.000 1 1.72379174E+01 3.76978745E-02-1.66331315E-05 3.54555182E-09-3.00284988E-13 2 -1.92027471E+04-7.01676462E+01-6.00367537E+00 8.93458584E-02-5.96731181E-05 3 1.94862876E-08-2.51427606E-12-1.08357738E+04 5.56207021E+01 4 ZDECA C 10H 17O 4 G300.000 3500.000 1800.000 1 1.72379174E+01 3.76978745E-02-1.66331315E-05 3.54555182E-09-3.00284988E-13 2 -1.92027471E+04-7.01676462E+01-6.00367537E+00 8.93458584E-02-5.96731181E-05 3 1.94862876E-08-2.51427606E-12-1.08357738E+04 5.56207021E+01 4 KHDECA C 10H 16O 3 G300.000 3500.000 1460.000 1 1.16022418E+01 3.57303662E-02-1.34415882E-05 2.50437459E-09-1.89510289E-13 2 -3.63821557E+04-4.98532958E+01-8.02402159E+00 8.95009509E-02-6.86853397E-05 3 2.77298319E-08-4.50893790E-12-3.06512867E+04 5.22593733E+01 4 C10H16 C 10H 16 G300.000 3500.000 1800.000 1 2.89286921E+01 4.33698641E-02-1.66040771E-05 3.00058011E-09-2.14826944E-13 2 -2.62354027E+04-1.44986840E+02-1.64117649E+01 1.44126435E-01-1.00567886E-04 3 3.40982872E-08-4.53395293E-12-9.91283823E+03 1.00405171E+02 4 CYC6H12 C 6H 12 G300.000 3500.000 1800.000 1 1.12578097E+01 4.34354098E-02-2.02455774E-05 4.54245292E-09-4.01195170E-13 2 -2.30439963E+04-4.47863376E+01-9.43363126E+00 8.94163897E-02-5.85630607E-05 3 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3.85260822E-02-1.58310821E-05 3.15191459E-09-2.53163787E-13 2 -5.89957979E+03-7.33836419E+01-9.95790328E+00 9.91745477E-02-6.63714701E-05 3 2.18705768E-08-2.85297798E-12 3.92547162E+03 7.43253244E+01 4 RMCYC6-OO C 7H 13O 2 G300.000 3500.000 1800.000 1 2.27624311E+01 3.77290665E-02-1.50512076E-05 2.88934934E-09-2.22140395E-13 2 -2.53740824E+04-9.90983226E+01-6.71698823E+00 1.03238887E-01-6.96427248E-05 3 2.31084298E-08-3.03034602E-12-1.47614915E+04 6.04504445E+01 4 MCYC6-QOOH C 7H 13O 2 G300.000 3500.000 1800.000 1 2.93659891E+01 2.65374271E-02-8.30522000E-06 1.12153176E-09-5.23348935E-14 2 -2.28599204E+04-1.33867706E+02-7.82169678E+00 1.09176729E-01-7.71713049E-05 3 2.66274891E-08-3.59482897E-12-9.47235352E+03 6.73998075E+01 4 MCYC6-OOQOOH C 7H 13O 4 G300.000 3500.000 1770.000 1 3.14587613E+01 3.12961497E-02-1.06604211E-05 1.62769455E-09-9.15073605E-14 2 -4.08526671E+04-1.40718316E+02-4.29317082E+00 1.12091476E-01-7.91310369E-05 3 2.74170037E-08-3.73406515E-12-2.81964832E+04 5.21777121E+01 4 KMCYC6 C 7H 12O 3 G300.000 3500.000 1800.000 1 2.89245833E+01 2.89702632E-02-1.00807411E-05 1.60861341E-09-9.81376973E-14 2 -5.92858085E+04-1.29605491E+02-5.14358533E+00 1.04677305E-01-7.31699422E-05 3 2.49749842E-08-3.34346697E-12-4.70212678E+04 5.47785441E+01 4 C7H12 C 7H 12 G300.000 3500.000 1310.000 1 1.53755546E+01 3.27318282E-02-1.05955708E-05 1.52102629E-09-7.69415904E-14 2 -6.19682930E+03-5.37226047E+01-1.29247814E+00 8.36265847E-02-6.88720095E-05 3 3.11782470E-08-5.73671653E-12-1.82980473E+03 3.11918394E+01 4 IC10H22 C 10H 22 G200.000 6000.000 1000.000 1 2.94782956E+01 4.90518943E-02-1.70317179E-05 2.72919300E-09-1.63370772E-13 2 -4.43022624E+04-1.24062121E+02 1.54328173E+01-1.32979232E-02 2.82480581E-04 3 -3.65923298E-07 1.45372117E-10-3.58632831E+04-2.79454341E+01 4 IC10H21 C 10H 21 G200.000 6000.000 1000.000 1 2.33759939E+01 5.75362038E-02-2.10968020E-05 3.46309821E-09-2.09434030E-13 2 -1.87658614E+04-8.68825727E+01 1.48510661E+01-3.85330874E-03 2.43710502E-04 3 -3.17547576E-07 1.25908377E-10-1.27861722E+04-2.35344919E+01 4 IC10H21O2 C 10H 21O 2 G300.000 5000.000 1389.000 1 3.52386548E+01 4.75793514E-02-1.63731335E-05 2.55214038E-09-1.48474197E-13 2 -4.32282603E+04-1.50404303E+02 1.01431524E+00 1.24157438E-01-8.21448954E-05 3 2.85684148E-08-4.17000221E-12-3.08616979E+04 3.48377002E+01 4 IC10H20OOH C 10H 21O 2 G300.000 5000.000 1388.000 1 3.68332677E+01 4.53428413E-02-1.54184908E-05 2.38498991E-09-1.38036821E-13 2 -3.71990810E+04-1.56373019E+02 9.61894530E-01 1.24898703E-01-8.11308378E-05 3 2.63555947E-08-3.38606023E-12-2.43666092E+04 3.77015795E+01 4 IC10H20 C 10H 20 G298.150 5000.000 1000.000 1 2.39013980E+01 5.38878964E-02-2.01285612E-05 3.52665091E-09-2.34996859E-13 2 -2.85617759E+04-9.25811186E+01 2.73154321E+00 7.88862849E-02 2.51641756E-05 3 -8.52509662E-08 3.92427894E-11-2.06898473E+04 2.57333929E+01 4 IC10ket C 10H 20O 3 G300.000 5000.000 1395.000 1 3.88320323E+01 4.46264561E-02-1.53792779E-05 2.39980861E-09-1.39724887E-13 2 -7.36287238E+04-1.67457676E+02-2.34342212E-01 1.38766838E-01-1.04003274E-04 3 4.11720893E-08-6.75354155E-12-6.02546784E+04 4.14912366E+01 4 IOOC10H20OOH C 10H 21O 4 G300.000 5000.000 1388.000 1 4.26897857E+01 4.59447184E-02-1.59146224E-05 2.49205540E-09-1.45456593E-13 2 -5.85330678E+04-1.85554231E+02 2.65145491E+00 1.34665017E-01-8.94738939E-05 3 2.96279281E-08-3.90540332E-12-4.41599446E+04 3.11630265E+01 4 TETRALIN C 10H 12 G300.000 3500.000 1650.000 1 2.40250678E+01 3.45031690E-02-1.26565536E-05 2.20632463E-09-1.51941206E-13 2 -9.85314330E+03-1.11161769E+02-1.00807336E+01 1.17183900E-01-8.78208542E-05 3 3.25757390E-08-4.75336763E-12 1.40177116E+03 7.04583499E+01 4 RTETRALIN C 10H 11 G300.000 3500.000 1800.000 1 2.92428061E+01 2.67835938E-02-9.17249483E-06 1.42952537E-09-8.46466190E-14 2 3.95646505E+03-1.44540610E+02-1.09331574E+01 1.16063513E-01-8.35724273E-05 3 2.89850559E-08-3.91180364E-12 1.84198119E+04 7.29000859E+01 4 RTETRAOO C 10H 11O 2 G300.000 3500.000 1800.000 1 5.34619031E+01-7.89283130E-03 1.09697206E-05-3.89489829E-09 4.38586293E-13 2 -1.76924159E+04-2.71823424E+02-1.36343924E+01 1.41210048E-01-1.13282678E-04 3 4.21245088E-08-5.95299802E-12 6.46225047E+03 9.13157248E+01 4 RTETRAOOH C 10H 11O 2 G300.000 3500.000 1800.000 1 5.34619031E+01-7.89283130E-03 1.09697206E-05-3.89489829E-09 4.38586293E-13 2 -1.76924159E+04-2.71823424E+02-1.36343924E+01 1.41210048E-01-1.13282678E-04 3 4.21245088E-08-5.95299802E-12 6.46225047E+03 9.13157248E+01 4 O2-RTETRAOOH C 10H 11O 4 G300.000 5000.000 1378.000 1 3.45712614E+01 2.80726306E-02-9.82773156E-06 1.55116152E-09-9.10780879E-14 2 -1.92530673E+04-1.51867160E+02 1.54622237E-01 1.08227622E-01-8.12206140E-05 3 3.05982470E-08-4.66060801E-12-7.30235161E+03 3.30231873E+01 4 TETKET C 10H 10O 3 G300.000 5000.000 1494.000 1 2.87004158E+01 2.90606087E-02-1.03774930E-05 1.66359641E-09-9.88170310E-14 2 -3.33870626E+04-1.22524227E+02-9.46162756E+00 1.49116055E-01-1.50500744E-04 3 7.28884952E-08-1.33369524E-11-2.36062834E+04 7.07452181E+01 4 NC7H16 C 7H 16 G300.000 3500.000 1800.000 1 3.10696120E+01 1.73458864E-02-4.57663866E-07-1.06280964E-09 1.59098857E-13 2 -3.76541592E+04-1.40920498E+02-2.76912812E+00 9.25430866E-02-6.31219974E-05 3 2.21462028E-08-3.06437509E-12-2.54722127E+04 4.22218230E+01 4 NC7H15 C 7H 15 G300.000 3500.000 1800.000 1 1.58938298E+01 4.32851195E-02-1.83429598E-05 3.81524631E-09-3.18291961E-13 2 -8.33589206E+03-5.34387877E+01-1.03213606E+00 8.08983770E-02-4.96873411E-05 3 1.54242764E-08-1.93065725E-12-2.24254435E+03 3.81680706E+01 4 NC7H15O2 C 7H 15O 2 G300.000 3500.000 1780.000 1 2.68006146E+01 3.35780867E-02-1.17982179E-05 1.89992230E-09-1.16218735E-13 2 -2.33388920E+04-1.06550436E+02 1.92333992E+00 8.94820746E-02-5.89083201E-05 3 1.95441553E-08-2.59434135E-12-1.44825822E+04 2.78126029E+01 4 NC7H14OOH C 7H 15O 2 G300.000 3500.000 1790.000 1 2.73219585E+01 3.55870996E-02-1.24650774E-05 2.00089265E-09-1.21997682E-13 2 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1.64137602E-02-3.61135948E-06 2.27424890E-11 5.04456794E-14 2 -3.67626229E+03-8.27561068E+01-4.42382865E+00 7.08444256E-02-5.05343469E-05 3 1.80008986E-08-2.53262272E-12 4.56345183E+03 4.45878951E+01 4 C7H7 C 7H 7 G200.000 3500.000 1600.000 1 1.77148781E+01 1.72901839E-02-4.74309316E-06 3.88421745E-10 1.27959347E-14 2 1.68881058E+04-7.24712964E+01-3.23806381E+00 6.96725387E-02-5.38515508E-05 3 2.08502791E-08-3.18436927E-12 2.35930472E+04 3.84624951E+01 4 C7H7O2 C 7H 7O 2 G300.000 3500.000 1420.000 1 1.76964624E+01 2.58808958E-02-1.00755993E-05 1.78285132E-09-1.17592477E-13 2 6.43630911E+03-6.45881471E+01-4.45172572E+00 8.82701582E-02-7.59797497E-05 3 3.27237670E-08-5.56493679E-12 1.27263945E+04 5.00304723E+01 4 C7H6OOH C 7H 7O 2 G300.000 3500.000 1420.000 1 1.76964624E+01 2.58808958E-02-1.00755993E-05 1.78285132E-09-1.17592477E-13 2 6.43630911E+03-6.45881471E+01-4.45172572E+00 8.82701582E-02-7.59797497E-05 3 3.27237670E-08-5.56493679E-12 1.27263945E+04 5.00304723E+01 4 OOC7H6OOH C 7H 7O 4 G300.000 3500.000 1420.000 1 1.76964624E+01 2.58808958E-02-1.00755993E-05 1.78285132E-09-1.17592477E-13 2 6.43630911E+03-6.45881471E+01-4.45172572E+00 8.82701582E-02-7.59797497E-05 3 3.27237670E-08-5.56493679E-12 1.27263945E+04 5.00304723E+01 4 TOLKET C 7H 6O 3 G300.000 3500.000 1420.000 1 1.76964624E+01 2.58808958E-02-1.00755993E-05 1.78285132E-09-1.17592477E-13 2 6.43630911E+03-6.45881471E+01-4.45172572E+00 8.82701582E-02-7.59797497E-05 3 3.27237670E-08-5.56493679E-12 1.27263945E+04 5.00304723E+01 4 C2H5 C 2H 5 G200.000 6000.000 1000.000 1 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 4 C2H4 C 2H 4 G200.000 6000.000 1000.000 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 4 C2H3 C 2H 3 G200.000 6000.000 1000.000 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 4 C2H2 C 2H 2 G200.000 6000.000 1000.000 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 4 C2H C 2H 1 G200.000 6000.000 1000.000 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 4 CH2 C 1H 2 G200.000 6000.000 1000.000 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 4 CH C 1H 1 G200.000 6000.000 1000.000 1 2.52093690E+00 1.76536390E-03-4.61476600E-07 5.92896750E-11-3.34745010E-15 2 7.09948780E+04 7.40518290E+00 3.48975830E+00 3.24321600E-04-1.68997510E-06 3 3.16284200E-09-1.40618030E-12 7.06607550E+04 2.08428410E+00 4 CH4 C 1H 4 G200.000 6000.000 1000.000 1 1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14 2 -1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05 3 -4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00 4 CH3 C 1H 3 G200.000 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 4 CH3O C 1H 3O 1 G200.000 6000.000 1000.000 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 4 CH2O C 1H 2O 1 G200.000 6000.000 1000.000 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.44922756E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43227879E+04 6.02798058E-01 4 HCO C 1H 1O 1 G200.000 6000.000 1000.000 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 4 CO C 1O 1 G200.000 6000.000 1000.000 1 3.04848590E+00 1.35172810E-03-4.85794050E-07 7.88536440E-11-4.69807460E-15 2 -1.42661170E+04 6.01709770E+00 3.57953350E+00-6.10353690E-04 1.01681430E-06 3 9.07005860E-10-9.04424490E-13-1.43440860E+04 3.50840930E+00 4 CO2 C 1O 2 G200.000 6000.000 1000.000 1 4.63651110E+00 2.74145690E-03-9.95897590E-07 1.60386660E-10-9.16198570E-15 2 -4.90249040E+04-1.93489550E+00 2.35681300E+00 8.98412990E-03-7.12206320E-06 3 2.45730080E-09-1.42885480E-13-4.83719710E+04 9.90090350E+00 4 O2 O 2 G200.000 6000.000 1000.000 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 4 N2 N 2 G200.000 6000.000 1000.000 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 4 H2O H 2O 1 G200.000 6000.000 1000.000 1 2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15 2 -2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06 3 -5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01 4 H H 1 G200.000 6000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01 4 O O 1 G200.000 6000.000 1000.000 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 4 OH H 1O 1 G200.000 6000.000 1000.000 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 H2 H 2 G200.000 6000.000 1000.000 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 4 HO2 H 1O 2 G200.000 5000.000 1000.000 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 4 H2O2 H 2O 2 G200.000 6000.000 1000.000 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 4 END REACTIONS CAL/MOLE MOLE ! NC12H26 NC12H26 + O2 => HO2 + NC12H25 2000000000000000.0 0.0 50150.0 NC12H26 + OH => H2O + NC12H25 30000000.0 1.85 58.5 H + NC12H26 => H2 + NC12H25 200000000.0 2.0 2500.0 HO2 + NC12H26 => H2O2 + NC12H25 212000000000000.0 0.0 17690.0 NC12H25 + O2 => NC12H25O2 200000000000.0 0.0 1550.0 NC12H25O2 => NC12H24OOH 55100000000000.0 0.0 19000.0 NC12H24OOH + O2 => NOOC12H24OOH 200000000000.0 0.0 0.0 NOOC12H24OOH => NC12ket + OH 89100000000.0 0.0 17000.0 NC12ket => 2 C5H11CO + H2O 1.98e+16 0.0 41000.0 NC12H25 + O2 => HO2 + NC12H24 316000000000.0 0.0 6000.0 NC12H24 + O2 => 4 C2H4 + C2H5 + CH2O + HCO 31600000000000.0 0.0 10000.0 NC12H25 => 5 C2H4 + C2H5 40000000000000.0 0.0 28810.0 ! IC12H26 IC12H26 + O2 => HO2 + IC12H25 2000000000000000.0 0.0 50150.0 IC12H26 + OH => H2O + IC12H25 30000000.0 1.85 58.5 H + IC12H26 => H2 + IC12H25 200000000.0 2.0 2500.0 HO2 + IC12H26 => H2O2 + IC12H25 212000000000000.0 0.0 17690.0 IC12H25 + O2 => IC12H25O2 200000000000.0 0.0 4000.0 IC12H25O2 => IC12H24OOH 55100000000000.0 0.0 19000.0 IC12H24OOH + O2 => IOOC12H24OOH 200000000000.0 0.0 0.0 IOOC12H24OOH => IC12ket + OH 89100000000.0 0.0 17000.0 IC12ket => 2 C5H11CO + H2O 1.98e+16 0.0 41000.0 IC12H25 + O2 => HO2 + IC12H24 316000000000.0 0.0 6000.0 IC12H24 + O2 => 4 C2H4 + C2H5 + CH2O + HCO 31600000000000.0 0.0 10000.0 IC12H25 => 5 C2H4 + C2H5 40000000000000.0 0.0 28810.0 ! NC10H22 NC10H22 + O2 => HO2 + NC10H21 2000000000000000.0 0.0 50150.0 NC10H22 + OH => H2O + NC10H21 30000000.0 1.85 58.5 H + NC10H22 => H2 + NC10H21 200000000.0 2.0 2500.0 HO2 + NC10H22 => H2O2 + NC10H21 212000000000000.0 0.0 17690.0 NC10H21 + O2 => NC10H21O2 200000000000.0 0.0 2800.0 NC10H21O2 => NC10H20OOH 55100000000000.0 0.0 19000.0 NC10H20OOH + O2 => NOOC10H20OOH 200000000000.0 0.0 0.0 NOOC10H20OOH => NC10ket + OH 89100000000.0 0.0 17000.0 NC10ket => C2H5 + C5H11CO + CH + CH2O + OH 1.98e+16 0.0 41000.0 NC10H21 + O2 => HO2 + NC10H20 316000000000.0 0.0 6000.0 NC10H20 + O2 => 4 C2H4 + 2 CH2O 31600000000000.0 0.0 10000.0 NC10H21 => 4 C2H4 + C2H5 40000000000000.0 0.0 28810.0 ! IC8H18 IC8H18 + O2 => HO2 + IC8H17 2000000000000000.0 0.0 50150.0 IC8H18 + OH => H2O + IC8H17 30000000.0 1.85 58.5 H + IC8H18 => H2 + IC8H17 200000000.0 2.0 2500.0 HO2 + IC8H18 => H2O2 + IC8H17 212000000000000.0 0.0 17690.0 IC8H17 + O2 => IC8H17O2 200000000000.0 0.0 5000.0 IC8H17O2 => IC8H16OOH 55100000000000.0 0.0 19000.0 IC8H16OOH + O2 => IOOC8H16OOH 200000000000.0 0.0 0.0 IOOC8H16OOH => IC8ket + OH 89100000000.0 0.0 17000.0 IC8ket => C5H11CO + CH2 + CH2O + OH 1.98e+16 0.0 41000.0 IC8H17 + O2 => HO2 + IC8H16 316000000000.0 0.0 6000.0 IC8H16 + O2 => 3 C2H4 + 2 CH2O 31600000000000.0 0.0 10000.0 IC8H17 => 3 C2H4 + C2H5 40000000000000.0 0.0 28810.0 ! Methylnaphtalene, C10H7CH3 C10H7CH3 => C10H7 + CH3 300000000000.0 1.5 67000.0 C10H7 + O2 => C4H3 + C5H4 + CO2 26000000000000.0 0.0 6120.0 C10H7 + H => 2 C5H4 200000000000000.0 0.0 7000.0 ! Trimethylbenzene, TMBENZ O-XYLCH2 + OH => C2H2 + C2H4 + C4H4 + CH2O 60000000000000.0 0.0 0.0 HO2 + O-XYLCH2 => C2H + C2H4 + C4H4 + CH2O + OH 10000000000000.0 0.0 4800.0 H + TMBENZ => H2 + O-XYLCH2 166000000000000.0 0.0 9480.0 O + TMBENZ => O-XYLCH2 + OH 151000.0 2.57 3150.0 OH + TMBENZ => H2O + O-XYLCH2 354000.0 2.39 -602.0 O2 + TMBENZ => HO2 + O-XYLCH2 87200000.0 2.5 46000.0 HO2 + TMBENZ => H2O2 + O-XYLCH2 42000000000000.0 0.0 18900.0 CH3 + TMBENZ => CH4 + O-XYLCH2 5.120 3.8 7400.0 O-XYLCH2 + O2 <=> O-XYLCH2OO 4.60e+31 -6.36 6510.0 PLOG /0.1 3.280e+46 -11.59 9000.0/ PLOG /1.0 2.820e+45 -10.974 9730.0/ PLOG /10.0 9.560e+38 -8.765 8430.0/ PLOG /100.0 4.60e+31 -6.36 6510.0/ O-XYLCH2OO <=> O-CH2TOLCH2OOH 1000000000.0 0.85 27800.0 O-CH2TOLCH2OOH + O2 => O2CH2TOLCH2OOH 4.60e+31 -6.36 6510.0 PLOG /0.1 3.280e+46 -11.59 9000.0/ PLOG /1.0 2.820e+45 -10.974 9730.0/ PLOG /10.0 9.560e+38 -8.765 8430.0/ PLOG /100.0 4.60e+31 -6.36 6510.0/ O2CH2TOLCH2OOH => O-CH2TOLCH2OOH + O2 5.89e+46 -10.05 37400.0 PLOG /0.1 6.82e+45 -10.7 31200.0/ PLOG /1.0 1.14e+46 -10.48 32400.0/ PLOG /10.0 1.72e+46 -10.2 34700.0/ PLOG /100.0 5.89e+46 -10.05 37400.0/ O2CH2TOLCH2OOH => OH + TMBKET 1000000000.0 0.85 27800.0 TMBKET => C2H2 + C5H4 + CH2O + HCO + OH 3e+16 0.0 43000.0 ! DECALIN DECALIN + O2 => HO2 + RDECALIN 2000000000000000.0 0.0 50150.0 DECALIN + OH => H2O + RDECALIN 30000000.0 1.85 58.5 DECALIN + H => H2 + RDECALIN 200000000.0 2.0 2500.0 DECALIN + HO2 => H2O2 + RDECALIN 212000000000000.0 0.0 17690.0 O2 + RDECALIN => RDECOO 200000000000.0 0.0 5300.0 RDECOO => QDECOOH 55100000000000.0 0.0 19000.0 O2 + QDECOOH => ZDECA 200000000000.0 0.0 0.0 ZDECA => KHDECA + OH 89100000000.0 0.0 17000.0 KHDECA => C2H3 + C5H11CO + CH + CO + OH 1.98e+16 0.0 41000.0 O2 + RDECALIN => C10H16 + HO2 316000000000.0 0.0 6000.0 C10H16 + O2 => C2H + 3 C2H4 + CH3O + CO 31600000000000.0 0.0 10000.0 RDECALIN => 2 C2H4 + C4H4 + CH + CH4 40000000000000.0 0.0 28810.0 ! Cyclohexane, C6H12 CYC6H12 + O2 => CYC6H11 + HO2 2000000000000000.0 0.0 42150.0 CYC6H12 + OH => CYC6H11 + H2O 30000000.0 1.85 58.5 CYC6H12 + H => CYC6H11 + H2 200000000.0 2.0 2500.0 CYC6H12 + HO2 => CYC6H11 + H2O2 212000000000000.0 0.0 17690.0 CYC6H11 + O2 => CYC6-OO 200000000000.0 0.0 15700.0 CYC6-OO => CYC6-QOOH 55100000000000.0 0.0 19000.0 CYC6-QOOH + O2 => CYC6-OOQOOH 200000000000.0 0.0 0.0 CYC6-OOQOOH => CYC6-OQOOH + OH 89100000000.0 0.0 17000.0 CYC6-OQOOH => 2 C2H4 + CO + HCO + OH 1.98e+16 0.0 41000.0 CYC6H11 + O2 => CYC6H10 + HO2 316000000000.0 0.0 6000.0 CYC6H10 + O2 => C2H3 + C2H4 + CH + CO + H2O 31600000000000.0 0.0 10000.0 CYC6H11 => C4H3 + 2 CH3 + H2 40000000000000.0 0.0 28810.0 ! Methylcyclohexane, C7H14 MCYC6 + O2 => HO2 + RMCYC6 2000000000000000.0 0.0 45150.0 MCYC6 + OH => H2O + RMCYC6 30000000.0 1.85 58.5 H + MCYC6 => H2 + RMCYC6 200000000.0 2.0 2500.0 HO2 + MCYC6 => H2O2 + RMCYC6 212000000000000.0 0.0 17690.0 O2 + RMCYC6 => RMCYC6-OO 200000000000.0 0.0 5000.0 RMCYC6-OO => MCYC6-QOOH 55100000000000.0 0.0 19000.0 MCYC6-QOOH + O2 => MCYC6-OOQOOH 200000000000.0 0.0 0.0 MCYC6-OOQOOH => KMCYC6 + OH 89100000000.0 0.0 17000.0 KMCYC6 => C5H11CO + CO + OH 1.98e+16 0.0 41000.0 O2 + RMCYC6 => C7H12 + HO2 316000000000.0 0.0 6000.0 C7H12 + O2 => 2 C2H4 + CH3 + CO + HCO 31600000000000.0 0.0 11000.0 RMCYC6 => C2H5 + C4H3 + CH3 + H2 40000000000000.0 0.0 28810.0 ! IC10H22 IC10H22 + O2 => HO2 + IC10H21 2000000000000000.0 0.0 50150.0 IC10H22 + OH => H2O + IC10H21 30000000.0 1.85 58.5 H + IC10H22 => H2 + IC10H21 200000000.0 2.0 2500.0 HO2 + IC10H22 => H2O2 + IC10H21 212000000000000.0 0.0 17690.0 IC10H21 + O2 => IC10H21O2 200000000000.0 0.0 5500.0 IC10H21O2 => IC10H20OOH 55100000000000.0 0.0 19000.0 IC10H20OOH + O2 => IOOC10H20OOH 200000000000.0 0.0 0.0 IOOC10H20OOH => IC10ket + OH 89100000000.0 0.0 17000.0 IC10ket => C2H5 + C5H11CO + CH + CH2O + OH 1.98e+16 0.0 41000.0 IC10H21 + O2 => HO2 + IC10H20 316000000000.0 0.0 6000.0 IC10H20 + O2 => 4 C2H4 + 2 CH2O 31600000000000.0 0.0 10000.0 IC10H21 => 4 C2H4 + C2H5 40000000000000.0 0.0 28810.0 ! TETRALIN TETRALIN => C2H4 + 2 C4H4 10000000000000.0 0.0 52500.0 H + TETRALIN => C2H + 2 C2H4 + C4H4 8000000000000.0 0.0 3000.0 O2 + TETRALIN => HO2 + RTETRALIN 27200000.0 2.0 44000.0 O + TETRALIN => OH + RTETRALIN 37600000.0 2.0 2500.0 OH + TETRALIN => H2O + RTETRALIN 24000000000.0 1.0 50.0 HO2 + TETRALIN => H2O2 + RTETRALIN 1300000.0 2.0 11887.73 CH3 + TETRALIN => CH4 + RTETRALIN 5.120 3.8 7400.0 OH + RTETRALIN => C2H + C2H5 + C4H4 + CH2 + CO 10000000000000.0 0.0 2000.0 H + RTETRALIN => 2 C2H2 + C2H4 + C4H4 10000000000000.0 0.0 3000.0 O2 + RTETRALIN <=> RTETRAOO 4.60e+31 -6.36 6510.0 PLOG /0.1 3.280e+46 -11.59 9000.0/ PLOG /1.0 2.820e+45 -10.974 9730.0/ PLOG /10.0 9.560e+38 -8.765 8430.0/ PLOG /100.0 4.60e+31 -6.36 6510.0/ RTETRAOO <=> RTETRAOOH 1000000000.0 0.85 33800.0 O2 + RTETRAOOH => O2-RTETRAOOH 4.60e+31 -6.36 6510.0 PLOG /0.1 3.280e+46 -11.59 9000.0/ PLOG /1.0 2.820e+45 -10.974 9730.0/ PLOG /10.0 9.560e+38 -8.765 8430.0/ PLOG /100.0 4.60e+31 -6.36 6510.0/ O2-RTETRAOOH => O2 + RTETRAOOH 5.89e+46 -10.05 37400.0 PLOG /0.1 6.82e+45 -10.7 31200.0/ PLOG /1.0 1.14e+46 -10.48 32400.0/ PLOG /10.0 1.72e+46 -10.2 34700.0/ PLOG /100.0 5.89e+46 -10.05 37400.0/ O2-RTETRAOOH => OH + TETKET 1000000000.0 0.85 27800.0 TETKET => C4H4 + C5H4 + HCO + O + OH 3e+16 0.0 43000.0 ! NC7H16 NC7H16 + O2 => HO2 + NC7H15 2000000000000000.0 0.0 50150.0 NC7H16 + OH => H2O + NC7H15 30000000.0 1.85 58.5 H + NC7H16 => H2 + NC7H15 200000000.0 2.0 2500.0 HO2 + NC7H16 => H2O2 + NC7H15 212000000000000.0 0.0 17690.0 NC7H15 + O2 => NC7H15O2 200000000000.0 0.0 4500.0 NC7H15O2 => NC7H14OOH 55100000000000.0 0.0 19000.0 NC7H14OOH + O2 => NOOC7H14OOH 200000000000.0 0.0 0.0 NOOC7H14OOH => NC7ket + OH 89100000000.0 0.0 17000.0 NC7ket => C5H11CO + CH2O + OH 1.98e+16 0.0 41000.0 NC7H15 + O2 => HO2 + NC7H14 316000000000.0 0.0 7800.0 NC7H14 + O2 => 2 C2H4 + CH2 + 2 CH2O 31600000000000.0 0.0 10000.0 NC7H15 => 3 C2H4 + CH3 40000000000000.0 0.0 30710.0 ! TOLUENE C7H7 + OH => C2H2 + C4H4 + CH2O 60000000000000.0 0.0 0.0 C7H7 + HO2 => C2H + C4H4 + CH2O + OH 10000000000000.0 0.0 4800.0 H + TOLUENE => C7H7 + H2 166000000000000.0 0.0 9480.0 O + TOLUENE => C7H7 + OH 151000.0 2.57 3150.0 OH + TOLUENE => C7H7 + H2O 354000.0 2.39 -602.0 O2 + TOLUENE => C7H7 + HO2 87200000.0 2.5 46000.0 HO2 + TOLUENE => C7H7 + H2O2 42000000000000.0 0.0 18900.0 CH3 + TOLUENE => C7H7 + CH4 5.120 3.8 7400.0 C7H7 + O2 <=> C7H7O2 4.60e+31 -6.36 6510.0 PLOG /0.10 3.280e+46 -11.59 9000.0/ PLOG /1.0 2.820e+45 -10.974 9730.0/ PLOG /10.0 9.560e+38 -8.765 8430.0/ PLOG /100.0 4.60e+31 -6.36 6510.0/ C7H7O2 <=> C7H6OOH 1000000000.0 0.85 27800.0 C7H6OOH + O2 => OOC7H6OOH 4.60e+31 -6.36 6510.0 PLOG /0.1 3.280e+46 -11.59 9000.0/ PLOG /1.0 2.820e+45 -10.974 9730.0/ PLOG /10.0 9.560e+38 -8.765 8430.0/ PLOG /100.0 4.60e+31 -6.36 6510.0/ OOC7H6OOH => C7H6OOH + O2 5.89e+46 -10.05 37400.0 PLOG /0.1 6.82e+45 -10.7 31200.0/ PLOG /1.0 1.14e+46 -10.48 32400.0/ PLOG /10.0 1.72e+46 -10.2 34700.0/ PLOG /100.0 5.89e+46 -10.05 37400.0/ OOC7H6OOH => OH + TOLKET 1000000000.0 0.85 27800.0 TOLKET => C5H4 + CO + HCO + OH 3e+16 0.0 43000.0 ! C6 C5H11CO + O2 => C2H4 + C2H5 + CH + CO + HO2 31600000000000.0 0.0 10000.0 ! C5 C5H4 + H => C2H + C2H3 + CH 10000000000000.0 0.0 8500.0 C5H4 + O2 => C2H + C2H3 + CO2 30000000000000.0 0.0 30000.0 C5H4 + H => C4H3 + CH2 160000000000000.0 0.0 4800.0 ! C4 C4H4 + H => C4H3 + H2 30000000000000.0 0.0 8240.0 C4H4 + CH3 => C4H3 + CH4 50000000000000.0 0.0 16800.0 C4H3 + H => C4H4 200000000000000.0 0.0 820.0 C4H3 + H => C4H2 + H2 60000000000000.0 0.0 0.0 C4H3 + OH => C4H2 + H2O 2000000000000.0 0.0 0.0 C4H2 + M => 2 C2H + M 500000000000000.0 0.0 30000.0 C4H2 + OH => C2H2 + CH + CO 3000000000000.0 0.0 5000.0 ! C2 C2H5 + M => C2H4 + H + M 1000000000000000.0 0.0 30000.0 C2H4 + H + M => C2H5 + M 4170000000000.0 0.0 10030.0 C2H5 + H => 2 CH3 120000000000000.0 0.0 0.0 C2H4 => C2H3 + H 5000000000000.0 0.0 41500.0 C2H4 + H => C2H5 25000000000000.0 1.0 5000.0 C2H4 + O => CH3 + HCO 3310000000000.0 0.0 1130.0 CH3 + HCO => C2H4 + O 158000000000.0 0.0 25000.0 C2H4 + OH => C2H3 + H2O 4790000000000.0 0.0 1230.0 C2H3 + H2O => C2H4 + OH 1200000000000.0 0.0 14000.0 C2H4 + CH3 => C2H3 + CH4 10000000000000.0 0.0 13000.0 C2H3 + CH4 => C2H4 + CH3 30200000000000.0 0.0 12580.0 C2H2 + H + M => C2H3 + M 123000000000.0 1.0 10360.0 C2H3 + H => C2H2 + H2 20000000000000.0 0.0 2500.0 C2H3 => C2H + H2 5000000000000.0 0.0 41500.0 C2H + H + M => C2H2 + M 1100000000.0 1.0 770.0 C2H2 + H => C2H + H2 200000000000000.0 0.0 19000.0 C2H2 + OH => C2H + H2O 8000000000000.0 0.0 5000.0 C2H + H2O => C2H2 + OH 5370000000000.0 0.0 16360.0 C2H2 + O => C2H + OH 3240000000000000.0 0.6 12000.0 C2H + OH => C2H2 + O 295000000000000.0 0.6 910.0 C2H + O2 => CO + HCO 10000000000000.0 0.0 6500.0 CO + HCO => C2H + O2 8510000000000.0 0.0 138400.0 ! H / C / O H + O2 => O + OH 210000000000000.0 0.0 16800.0 O + OH => H + O2 14000000000000.0 0.0 690.0 H2 + O => H + OH 18000000000.0 1.0 8826.0 H + OH => H2 + O 8000000000.0 1.0 6760.0 H2 + OH => H + H2O 1170000000.0 1.3 3626.0 H + H2O => H2 + OH 7000000000.0 1.3 18588.0 2 OH => H2O + O 600000000.0 1.3 0.0 H2O + O => 2 OH 5900000000.0 1.3 17029.0 H + O2 + M => HO2 + M 6.0e+17 -0.8 0.0 CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ O2/4.000E-01/ H + HO2 => 2 OH 150000000000000.0 0.0 1004.0 H + HO2 => H2 + O2 25000000000000.0 0.0 700.0 HO2 + OH => H2O + O2 20000000000000.0 0.0 1000.0 CO + OH => CO2 + H 15100000.0 1.3 -758.0 CO2 + H => CO + OH 1570000000.0 1.3 20900.0 CH4 (+M) => CH3 + H (+M) 630000000000000.0 0.0 104000.0 LOW /1.0e+17 0.0 86000.0/ C10H7CH3/3.000E+00/ CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ CYC6H12/3.000E+00/ DECALIN/3.000E+00/ H2/1.000E+00/ H2O/6.500E+00/ IC10H22/3.000E+00/ IC12H26/3.000E+00/ IC8H18/3.000E+00/ MCYC6/3.000E+00/ N2/4.000E-01/ NC10H22/3.000E+00/ NC12H26/3.000E+00/ NC7H16/3.000E+00/ O2/4.000E-01/ TETRALIN/3.000E+00/ TMBENZ/3.000E+00/ TOLUENE/3.000E+00/ CH3 + H (+M) => CH4 (+M) 5200000000000.0 0.0 -1310.0 LOW /825000000000000.0 0.0 -19310.0/ C10H7CH3/3.000E+00/ CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ CYC6H12/3.000E+00/ DECALIN/3.000E+00/ H2/1.000E+00/ H2O/6.500E+00/ IC10H22/3.000E+00/ IC12H26/3.000E+00/ IC8H18/3.000E+00/ MCYC6/3.000E+00/ N2/4.000E-01/ NC10H22/3.000E+00/ NC12H26/3.000E+00/ NC7H16/3.000E+00/ O2/4.000E-01/ TETRALIN/3.000E+00/ TMBENZ/3.000E+00/ TOLUENE/3.000E+00/ CH4 + H => CH3 + H2 22000.0 3.0 8750.0 CH3 + H2 => CH4 + H 957.0 3.0 8750.0 CH4 + OH => CH3 + H2O 1600000.0 2.1 2460.0 CH3 + H2O => CH4 + OH 302000.0 2.1 17422.0 CH3 + O => CH2O + H 68000000000000.0 0.0 0.0 CH2O + H => H2 + HCO 50000000000000.0 0.0 3991.0 CH2O + OH => H2O + HCO 120000000000000.0 0.0 1100.0 H + HCO => CO + H2 40000000000000.0 0.0 0.0 HCO + M => CO + H + M 160000000000000.0 0.0 14700.0 CH3 + O2 => CH3O + O 50000000000000.0 0.0 25652.0 CH3O + H => CH2O + H2 20000000000000.0 0.0 0.0 CH3O + M => CH2O + H + M 24000000000000.0 0.0 28812.0 2 HO2 => H2O2 + O2 80000000000000.0 0.0 0.0 H2O2 + M => 2 OH + M 1.30e+17 0.0 45500.0 2 OH + M => H2O2 + M 986000000000000.0 0.0 -5070.0 H2O2 + OH => H2O + HO2 10000000000000.0 0.0 1800.0 H2O + HO2 => H2O2 + OH 28600000000000.0 0.0 32790.0 H + OH + M => H2O + M 2.20e+22 -2.0 0.0 2 H + M => H2 + M 1.80e+18 -1.0 0.0 CH3 + OH => CH2 + H2O 7600000.0 2.0 5000.0 CH2 + O => CO + H2 30000000000000.0 0.0 0.0 CH2 + OH => CH + H2O 40000000.0 2.0 3000.0 CH + O => CO + H 57000000000000.0 0.0 0.0 CH + OH => H + HCO 30000000000000.0 0.0 0.0 CH + O2 => HCO + O 33000000000000.0 0.0 0.0 CH + CO2 => CO + HCO 84000000000000.0 0.0 200.0 CO2 + M => CO + O + M 10000000000.0 0.0 45500.0 END TRANSPORT NC12H26 2 580.000 7.600 0.000 0.000 1.000 NC12H25 2 789.980 7.047 0.000 0.000 1.000 NC12H25O2 2 805.031 7.102 0.000 0.000 1.000 NC12H24OOH 2 805.031 7.102 0.000 0.000 1.000 NC12H24 2 775.294 7.090 0.000 0.000 1.000 NC12ket 2 839.348 7.273 0.000 0.000 1.000 NOOC12H24OOH 2 877.052 7.457 0.000 0.000 1.000 C5H11CO 2 498.600 6.009 2.000 0.000 1.000 IC12H26 2 580.000 7.600 0.000 0.000 1.000 IC12H25 2 580.000 7.600 0.000 0.000 1.000 IC12H25O2 2 680.000 7.600 0.000 0.000 1.000 IC12H24OOH 2 680.000 7.600 0.000 0.000 1.000 IC12H24 2 775.294 7.090 0.000 0.000 1.000 IC12ket 2 680.000 7.600 0.000 0.000 1.000 IOOC12H24OOH 2 680.000 7.600 0.000 0.000 1.000 NC10H22 2 540.980 7.150 0.000 0.000 1.000 NC10H21 2 540.980 7.150 0.000 0.000 1.000 NC10H21O2 2 704.920 6.690 0.000 19.100 1.000 NC10H20OOH 2 704.920 6.690 0.000 19.100 1.000 NC10H20 2 540.980 7.150 0.000 0.000 1.000 NC10ket 2 704.920 6.690 0.000 19.100 1.000 NOOC10H20OOH 2 704.920 6.690 0.000 19.100 1.000 IC8H18 2 494.000 6.170 0.000 0.000 1.000 IC8H17 2 494.000 6.170 0.000 0.000 1.000 IC8H17O2 2 594.000 6.170 0.000 0.000 1.000 IC8H16OOH 2 594.000 6.170 0.000 0.000 1.000 IC8H16 2 494.000 6.170 0.000 0.000 1.000 IC8ket 2 594.000 6.170 0.000 0.000 1.000 IOOC8H16OOH 2 594.000 6.170 0.000 0.000 1.000 C10H7CH3 2 660.000 6.350 0.000 0.000 1.000 C10H7 2 630.400 6.180 0.000 16.500 1.000 C5H4 1 357.000 5.180 0.000 0.000 1.000 C4H4 2 357.000 5.180 0.000 0.000 1.000 C4H3 1 357.000 5.180 0.000 0.000 1.000 C4H2 1 357.000 4.720 0.000 0.000 1.000 TMBENZ 2 523.600 5.960 0.000 0.000 1.000 O-XYLCH2 2 523.600 5.960 0.000 0.000 1.000 O-XYLCH2OO 2 523.600 5.960 0.000 0.000 1.000 O-CH2TOLCH2OOH 2 523.600 5.960 0.000 0.000 1.000 O2CH2TOLCH2OOH 2 523.600 5.960 0.000 0.000 1.000 TMBKET 2 523.600 5.960 0.000 0.000 1.000 DECALIN 2 630.400 6.180 0.000 16.500 1.000 RDECALIN 2 630.400 6.180 0.000 16.500 1.000 RDECOO 2 630.400 6.180 0.000 16.500 1.000 QDECOOH 2 630.400 6.180 0.000 16.500 1.000 ZDECA 2 630.400 6.180 0.000 16.500 1.000 KHDECA 2 630.400 6.180 0.000 16.500 1.000 C10H16 2 630.400 6.180 0.000 16.500 1.000 CYC6H12 2 468.500 5.230 0.000 10.300 1.000 CYC6H11 2 468.500 5.230 0.000 10.300 1.000 CYC6-OO 2 568.500 5.230 0.000 10.300 1.000 CYC6-QOOH 2 568.500 5.230 0.000 10.300 1.000 CYC6-OOQOOH 2 568.500 5.230 0.000 10.300 1.000 CYC6-OQOOH 2 568.500 5.230 0.000 10.300 1.000 CYC6H10 2 468.500 5.230 0.000 10.300 1.000 MCYC6 2 495.300 5.680 0.430 12.300 1.000 RMCYC6 2 495.300 5.680 0.430 12.300 1.000 RMCYC6-OO 2 595.300 5.680 0.430 12.300 1.000 MCYC6-QOOH 2 595.300 5.680 0.430 12.300 1.000 MCYC6-OOQOOH 2 595.300 5.680 0.430 12.300 1.000 KMCYC6 2 595.300 5.680 0.430 12.300 1.000 C7H12 2 457.800 6.173 0.300 0.000 1.000 IC10H22 2 540.980 7.150 0.000 0.000 1.000 IC10H21 2 540.980 7.150 0.000 0.000 1.000 IC10H21O2 2 704.920 6.690 0.000 19.100 1.000 IC10H20OOH 2 704.920 6.690 0.000 19.100 1.000 IC10H20 2 540.980 7.150 0.000 0.000 1.000 IC10ket 2 704.920 6.690 0.000 19.100 1.000 IOOC10H20OOH 2 704.920 6.690 0.000 19.100 1.000 TETRALIN 2 630.400 6.180 0.000 16.500 1.000 RTETRALIN 2 630.400 6.180 0.000 16.500 1.000 RTETRAOO 2 630.400 6.180 0.000 16.500 1.000 RTETRAOOH 2 630.400 6.180 0.000 16.500 1.000 O2-RTETRAOOH 2 523.600 5.960 0.000 0.000 1.000 TETKET 2 523.600 5.960 0.000 0.000 1.000 NC7H16 2 459.980 6.310 0.000 0.000 1.000 NC7H15 2 459.980 6.310 0.000 0.000 1.000 NC7H15O2 2 559.980 6.310 0.000 0.000 1.000 NC7H14OOH 2 559.980 6.310 0.000 0.000 1.000 NC7H14 2 459.980 6.310 0.000 0.000 1.000 NC7ket 2 559.980 6.310 0.000 0.000 1.000 NOOC7H14OOH 2 559.980 6.310 0.000 0.000 1.000 TOLUENE 2 495.300 5.680 0.430 12.300 1.000 C7H7 2 495.300 5.680 0.000 0.000 1.000 C7H7O2 2 572.000 5.820 1.700 0.000 1.000 C7H6OOH 2 572.000 5.820 1.700 0.000 1.000 OOC7H6OOH 2 572.000 5.820 1.700 0.000 1.000 TOLKET 2 572.000 5.820 1.700 0.000 1.000 C2H5 2 252.300 4.302 0.000 0.000 1.500 C2H4 2 280.800 3.971 0.000 0.000 1.500 C2H3 2 209.000 4.100 0.000 0.000 1.000 C2H2 1 209.000 4.100 0.000 0.000 2.500 C2H 1 209.000 4.100 0.000 0.000 2.500 CH2 1 144.000 3.800 0.000 0.000 0.000 CH 1 80.000 2.750 0.000 0.000 0.000 CH4 2 141.400 3.746 0.000 2.600 13.000 CH3 1 144.000 3.800 0.000 0.000 0.000 CH3O 2 417.000 3.690 1.700 0.000 2.000 CH2O 2 498.000 3.590 0.000 0.000 2.000 HCO 2 498.000 3.590 0.000 0.000 0.000 CO 1 98.100 3.650 0.000 1.950 1.800 CO2 1 244.000 3.763 0.000 2.650 2.100 O2 1 107.400 3.458 0.000 1.600 3.800 N2 1 97.530 3.621 0.000 1.760 4.000 H2O 2 572.400 2.605 1.844 0.000 4.000 H 0 145.000 2.050 0.000 0.000 0.000 O 0 80.000 2.750 0.000 0.000 0.000 OH 1 80.000 2.750 0.000 0.000 0.000 H2 1 38.000 2.920 0.000 0.790 280.000 HO2 2 107.400 3.458 0.000 0.000 1.000 H2O2 2 107.400 3.458 0.000 0.000 3.800 END