!M. Mehl, H. J. Curran, W. J. Pitz, and C. K. Westbrook, 2009 ! ic8_ver3_mech.txt ! from Marco Mehl 2009-12-11 !This version include the latest version of IC5 by H. J. Curran !Website version !LLNL-MI-421507 !Review and release date: December 16, 2009 ! ! ! !Mechanism reduced to 89 species by E. M. Osecky, G. E. Bogin Jr., S. M. Villano, ! M. A. Ratcliff, J. Luecke, B. T. Zigler, A. M. Dean, !"Investigation of Iso-octane Ignition and Validation of a Multi-zone Modeling Method ! in an Ignition Quality Tester (IQT)," Energy and Fuels, (2016). ! ! !to modify ELEMENTS C H N O AR HE END SPECIES H H2 O2 OH H2O N2 HO2 H2O2 CO CO2 CH2O HCO HO2CHO O2CHO OCHO CH3OH CH2OH CH3O CH3O2H CH3O2 CH4 CH3 C2H6 CH3CO CH3COCH3 C2H3CHO IC3H7 C3H6 C3H6OOH2-1 C3H6OOH2-1O2 IC3H7O2 C3KET21 TC4H9 IC4H8 IC4H7 TC4H9O2 TC4H9O TC4H9O2H IC4H7O IC3H7CHO TC3H6CHO IC4H7OH IC4H6OH TC3H6OCHO IC3H6CO IC4H7OOH CH2CCH2OH CH3CHCHO YC7H15 NEOC5H11 NEOC5H11O2 NEOC5H10OOH TC4H9CHO TC4H9CO IC8H18 AC8H17 BC8H17 CC8H17 DC8H17 IC8H16 JC8H16 AC8H17O2 BC8H17O2 CC8H17O2 DC8H17O2 AC8H16OOH-A AC8H16OOH-B AC8H16OOH-C BC8H16OOH-C BC8H16OOH-A BC8H16OOH-D CC8H16OOH-A DC8H16OOH-C DC8H16OOH-B IC8ETERAB IC8ETERAC IC8ETERBD AC8H16OOH-BO2 BC8H16OOH-CO2 BC8H16OOH-AO2 BC8H16OOH-DO2 DC8H16OOH-BO2 IC8KETAB IC8KETBA IC8KETBC IC8KETBD IC8KETDB IC3H7COC3H6-T TC4H9COC2H4S END THERMO ALL 300.000 1000.000 5000.000 H 120186H 1 G 300.0 5000.0 1000.0 1 2.5E0 0.0E0 0.0E0 0.0E0 0.0E0 2 2.547163E4 -4.601176E-1 2.5E0 0.0E0 0.0E0 3 0.0E0 0.0E0 2.547163E4 -4.601176E-1 4 H2 121286H 2 G 300.0 5000.0 1000.0 1 2.991423E0 7.000644E-4 -5.633829E-8 -9.231578E-12 1.582752E-15 2 -8.35034E2 -1.35511E0 3.298124E0 8.249442E-4 -8.143015E-7 3 -9.475434E-11 4.134872E-13 -1.012521E3 -3.294094E0 4 O2 121386O 2 G 300.0 5000.0 1000.0 1 3.697578E0 6.135197E-4 -1.258842E-7 1.775281E-11 -1.136435E-15 2 -1.23393E3 3.189166E0 3.212936E0 1.127486E-3 -5.75615E-7 3 1.313877E-9 -8.768554E-13 -1.005249E3 6.034738E0 4 OH -RUCICH 1O 1 G 300.0 5000.0 1710.0 1 2.8537604E0 1.02994334E-3 -2.32666477E-7 1.93750704E-11-3.15759847E-16 2 3.6994972E3 5.78756825E0 3.41896226E0 3.19255801E-4 -3.08292717E-7 3 3.64407494E-10-1.00195479E-13 3.45264448E3 2.54433372E0 4 H2O -20387H 2O 1 G 300.0 5000.0 1000.0 1 2.672146E0 3.056293E-3 -8.73026E-7 1.200996E-10 -6.391618E-15 2 -2.989921E4 6.862817E0 3.386842E0 3.474982E-3 -6.354696E-6 3 6.968581E-9 -2.506588E-12 -3.020811E4 2.590233E0 4 N2 121286N 2 G 300.0 5000.0 1000.0 1 2.92664E0 1.487977E-3 -5.684761E-7 1.009704E-10 -6.753351E-15 2 -9.227977E2 5.980528E0 3.298677E0 1.40824E-3 -3.963222E-6 3 5.641515E-9 -2.444855E-12 -1.0209E3 3.950372E0 4 HO2 L-5-89H 1O 2 G 200.0 3500.0 1000.0 1 4.0172109E0 2.23982013E-3 -6.3365815E-7 1.1424637E-10-1.07908535E-14 2 1.11856713E2 3.78510215E0 4.30179801E0 -4.74912051E-3 2.11582891E-5 3 -2.42763894E-8 9.29225124E-12 2.9480804E2 3.71666245E0 4 H2O2 120186H 2O 2 G 300.0 5000.0 1000.0 1 4.573167E0 4.336136E-3 -1.474689E-6 2.348904E-10 -1.431654E-14 2 -1.800696E4 5.01137E-1 3.388754E0 6.569226E-3 -1.485013E-7 3 -4.625806E-9 2.471515E-12 -1.766315E4 6.785363E0 4 CO O 1C 1 G 300.0 5000.0 1429.0 1 3.1121689E0 1.15948283E-3 -3.38480362E-7 4.41403098E-11-2.12862228E-15 2 -1.42718539E4 5.71725177E0 3.19036352E0 8.94419972E-4 -3.24927563E-8 3 -1.04599967E-10 2.41965693E-14 -1.42869054E4 5.33277914E0 4 CO2 O 2C 1 G 300.0 5000.0 1380.0 1 5.18953018E0 2.06006476E-3 -7.33575324E-7 1.17004374E-10-6.91729215E-15 2 -4.93178953E4 -5.18289303E0 2.5793049E0 8.24684987E-3 -6.42716047E-6 3 2.54637024E-9-4.12030443E-13 -4.8416283E4 8.81141041E0 4 CH2O -RUSCIH 2O 1C 1 G 300.0 5000.0 1486.0 1 4.02068394E0 5.09903417E-3 -1.7643048E-6 2.76025879E-10-1.60998042E-14 2 -1.49287258E4 1.06525547E0 3.00754197E0 3.04729496E-3 5.25109246E-6 3 -5.12019281E-9 1.27133795E-12 -1.41188397E4 8.10120233E0 4 HCO H 1O 1C 1 G 300.0 5000.0 1690.0 1 3.44148164E0 3.52157719E-3 -1.24136118E-6 1.97328644E-10-1.16538616E-14 2 3.97409684E3 6.24593456E0 3.81049965E0 8.13269825E-4 3.13164701E-6 3 -2.39478268E-9 5.06894554E-13 4.03859901E3 4.94843165E0 4 HO2CHO -THERMH 2O 3C 1 G 300.0 5000.0 1378.0 1 9.87503878E0 4.64663708E-3 -1.67230522E-6 2.68624413E-10-1.59595232E-14 2 -3.80502496E4 -2.24939155E1 2.42464726E0 2.1970638E-2 -1.68705546E-5 3 6.25612194E-9-9.11645843E-13 -3.54828006E4 1.75027796E1 4 O2CHO -THERMH 1O 3C 1 G 300.0 5000.0 1368.0 1 7.24075139E0 4.63312951E-3 -1.63693995E-6 2.59706693E-10-1.52964699E-14 2 -1.87027618E4 -6.49547212E0 3.96059309E0 1.06002279E-2 -5.25713351E-6 3 1.01716726E-9-2.87487602E-14 -1.73599383E4 1.17807483E1 4 OCHO -THERMH 1O 2C 1 G 300.0 5000.0 1412.0 1 6.4981556E0 3.22319012E-3 -1.17099595E-6 1.89272918E-10 -1.12937E-14 2 -1.81679042E4 -1.00412613E1 1.42991854E0 1.22803284E-2 -5.28461096E-6 3 -3.73026551E-10 5.07953571E-13 -1.62042814E4 1.80411779E1 4 CH3OH -THERMH 4O 1C 1 G 300.0 5000.0 1985.0 1 3.92867513E0 9.81626074E-3 -3.40615476E-6 5.35510197E-10-3.13776029E-14 2 -2.61454175E4 2.69464483E0 1.82176844E0 1.2332642E-2 -2.73742177E-6 3 -1.07387318E-9 4.23644837E-13 -2.52222207E4 1.481043E1 4 CH2OH -THERMH 3O 1C 1 G 300.0 5000.0 1399.0 1 5.41875913E0 5.66185244E-3 -1.87471136E-6 2.84441938E-10-1.62299798E-14 2 -3.6147554E3 -3.49277963E0 3.05674228E0 1.19335634E-2 -8.72501303E-6 3 3.82781054E-9-7.22887951E-13 -2.8314019E3 8.98878133E0 4 CH3O -THERMH 3O 1C 1 G 300.0 5000.0 1509.0 1 4.64787019E0 6.90830683E-3 -2.34404776E-6 3.6199457E-10-2.09253541E-14 2 -2.99208881E2 -1.57740193E0 2.23058023E0 8.53178586E-3 1.02166624E-6 3 -3.41046916E-9 9.94691038E-13 9.45939708E2 1.28377569E1 4 CH3O2H -THERMH 4O 2C 1 G 300.0 5000.0 1367.0 1 8.80409289E0 8.09427218E-3 -2.85843274E-6 4.53369754E-10-2.66980707E-14 2 -1.98512174E4 -2.17000591E1 2.83880024E0 1.86096249E-2 -8.48165412E-6 3 1.00387451E-9 1.71612429E-13 -1.74033753E4 1.16092433E1 4 CH3O2 -THERMH 3O 2C 1 G 300.0 5000.0 1365.0 1 6.34718801E0 7.92089358E-3 -2.76601913E-6 4.35360631E-10-2.54984762E-14 2 -1.83436055E3 -7.42552545E0 3.8049759E0 9.8078466E-3 -3.90940624E-7 3 -2.23072602E-9 6.4331082E-13 -4.55625796E2 7.817891E0 4 CH4 H 4C 1 G 300.0 5000.0 1462.0 1 4.09617653E0 7.44330845E-3 -2.638719E-6 4.19577604E-10 -2.4750805E-14 2 -1.13835704E4 -4.67561383E0 3.7211302E0 -2.50293289E-3 1.90246534E-5 3 -1.46871253E-8 3.43791152E-12 -1.01424099E4 1.22776596E0 4 CH3 H 3C 1 G 300.0 5000.0 1389.0 1 3.51281376E0 5.11412613E-3 -1.6763205E-6 2.52495174E-10-1.43302923E-14 2 1.61238027E4 1.62436112E0 3.43858162E0 4.07752664E-3 3.19830994E-7 3 -9.4766939E-10 2.21828166E-13 1.63164018E4 2.52807406E0 4 C2H6 -THERMH 6C 2 G 300.0 5000.0 1383.0 1 6.0597263E0 1.30382837E-2 -4.48103942E-6 6.97762095E-10-4.05606353E-14 2 -1.35751226E4 -1.28608001E1 4.78623203E-2 2.40569127E-2 -1.15155912E-5 3 2.48666238E-9-1.78343944E-13 -1.10923014E4 2.06544071E1 4 CH3CO -THERMH 3O 1C 2 G 300.0 5000.0 1371.0 1 6.56682466E0 7.55308669E-3 -2.59966784E-6 4.05334994E-10-2.35876164E-14 2 -4.76690401E3 -8.83301965E0 2.5288415E0 1.37152173E-2 -4.28607476E-6 3 -7.71684278E-10 4.8383638E-13 -3.02546532E3 1.40340315E1 4 CH3COCH3 -THERMH 6O 1C 3 G 300.0 5000.0 1382.0 1 9.62674379E0 1.45519245E-2 -4.97749457E-6 7.72794591E-10-4.48367165E-14 2 -3.11862263E4 -2.61613449E1 1.24527408E0 2.99760255E-2 -1.40026661E-5 3 2.16453512E-9 1.27637295E-13 -2.78348727E4 2.03682615E1 4 C2H3CHO -THERMH 4O 1C 3 G 300.0 5000.0 1393.0 1 1.04184959E1 9.48963321E-3 -3.29310529E-6 5.16279203E-10-3.01587291E-14 2 -1.49630281E4 -3.07235061E1 2.92355162E-1 3.54321417E-2 -2.94936324E-5 3 1.28100124E-8-2.26144108E-12 -1.16521584E4 2.2887828E1 4 IC3H7 -THERMH 7C 3 G 300.0 5000.0 1373.0 1 8.14705217E0 1.58727106E-2 -5.44611541E-6 8.47207689E-10-4.92178752E-14 2 6.18073367E3 -1.9198085E1 1.63417589E0 2.40171372E-2 -4.72808067E-6 3 -3.24354603E-9 1.23539044E-12 9.20752889E3 1.83848082E1 4 C3H6 -THERMH 6C 3 G 300.0 5000.0 1388.0 1 8.01595958E0 1.37023634E-2 -4.66249733E-6 7.21254402E-10-4.17370126E-14 2 -1.76749303E3 -2.00160668E1 3.94615444E-1 2.89107662E-2 -1.54886808E-5 3 3.88814209E-9-3.37890352E-13 1.17760132E3 2.19003736E1 4 C3H6OOH2-1 -THERMH 7O 2C 3 G 300.0 5000.0 1407.0 1 1.42163221E1 1.4338245E-2 -4.78004477E-6 7.29133134E-10-4.17761973E-14 2 -5.6738162E3 -4.35770997E1 2.0919395E0 4.69220394E-2 -3.90280831E-5 3 1.72381453E-8-3.07968979E-12 -1.89377918E3 2.00178282E1 4 C3H6OOH2-1O2 -0-TRMH 7O 4C 3 G 300.0 5000.0 1386.0 1 1.91759159E1 1.59857013E-2 -5.61306378E-6 8.86880495E-10 -5.2087704E-14 2 -2.64412115E4 -6.77512936E1 2.65196584E0 5.74638149E-2 -4.72190867E-5 3 2.05591557E-8-3.68787387E-12 -2.08829371E4 2.01547955E1 4 IC3H7O2 -THERMH 7O 2C 3 G 300.0 5000.0 1388.0 1 1.32493493E1 1.6408219E-2 -5.67432062E-6 8.8733634E-10-5.17361535E-14 2 -1.44109855E4 -4.29066213E1 1.49941639E0 4.43081205E-2 -3.22414456E-5 3 1.29687136E-8-2.23370569E-12 -1.0258798E4 2.0233649E1 4 C3KET21 -THERMH 6O 3C 3 G 300.0 5000.0 1371.0 1 1.56377776E1 1.44059342E-2 -5.08808082E-6 8.07076119E-10 -4.7529565E-14 2 -4.30657975E4 -5.13105869E1 4.55686367E0 3.57076837E-2 -1.94712054E-5 3 4.70695431E-9-3.69753807E-13 -3.86710975E4 9.97761694E0 4 TC4H9 -THERMH 9C 4 G 300.0 5000.0 1372.0 1 1.05855083E1 2.11892055E-2 -7.3166836E-6 1.14296173E-9-6.65898835E-14 2 3.18311189E2 -3.20671258E1 3.04300181E0 2.91276259E-2 -4.01386786E-6 3 -4.90273974E-9 1.64014891E-12 4.0478098E3 1.21127351E1 4 IC4H8 -THERMH 8C 4 G 300.0 5000.0 1388.0 1 1.1225833E1 1.81795798E-2 -6.20348592E-6 9.61444458E-10-5.57088057E-14 2 -7.90617899E3 -3.66411888E1 9.38433173E-1 3.90547287E-2 -2.16437148E-5 3 5.87267077E-9-6.14435479E-13 -3.95452013E3 1.98337802E1 4 IC4H7 -THERMH 7C 4 G 300.0 5000.0 1393.0 1 1.16382753E1 1.57681299E-2 -5.38538858E-6 8.35172927E-10-4.84141083E-14 2 1.0340823E4 -3.9025989E1 -7.20881697E-4 4.3649573E-2 -3.16385877E-5 3 1.23984983E-8 -2.0437836E-12 1.43654373E4 2.3323434E1 4 TC4H9O2 -THERMH 9O 2C 4 G 300.0 5000.0 1388.0 1 1.67061556E1 2.0732778E-2 -7.17596169E-6 1.12282473E-9-6.54941386E-14 2 -2.04046924E4 -6.35558608E1 1.08742583E0 5.82780709E-2 -4.33292697E-5 3 1.76892535E-8-3.06769606E-12 -1.4945664E4 2.01871963E1 4 TC4H9O -THERMH 9O 1C 4 G 300.0 5000.0 1397.0 1 1.50819361E1 1.94454128E-2 -6.6133361E-6 1.0227916E-9-5.91796928E-14 2 -1.88111456E4 -5.71658947E1 -5.32084074E-1 5.71613469E-2 -4.20177228E-5 3 1.63745425E-8 -2.641247E-12 -1.34963439E4 2.62776957E1 4 TC4H9O2H -THERMH 10O 2C 4 G 300.0 5000.0 1390.0 1 1.91617041E1 2.09157249E-2 -7.27346821E-6 1.14180989E-9-6.67577135E-14 2 -3.83201687E4 -7.78230874E1 1.14505932E-1 6.71507854E-2 -5.1557841E-5 3 2.10256365E-8-3.56467024E-12 -3.17928725E4 2.4001103E1 4 IC4H7O -THERMH 7O 1C 4 G 300.0 5000.0 1386.0 1 1.33457615E1 1.61218588E-2 -5.44376403E-6 8.38199374E-10 -4.8360828E-14 2 6.11443644E2 -4.36818838E1 1.74700687E0 4.07783436E-2 -2.44750243E-5 3 7.06502958E-9-7.51570589E-13 4.86979233E3 1.94535999E1 4 IC3H7CHO -THERMH 8O 1C 4 G 300.0 5000.0 1391.0 1 1.37501656E1 1.83126722E-2 -6.28572629E-6 9.78250756E-10-5.68538653E-14 2 -3.26936771E4 -4.77270548E1 -2.73021382E-1 4.89696307E-2 -3.12770049E-5 3 1.00052945E-8-1.27512074E-12 -2.76054737E4 2.83451139E1 4 TC3H6CHO -THERMH 7O 1C 4 G 300.0 5000.0 1389.0 1 1.31013047E1 1.66391865E-2 -5.68457623E-6 8.81808351E-10-5.11290161E-14 2 -1.30638647E4 -4.42705813E1 1.87052762E0 4.14869677E-2 -2.66815701E-5 3 9.0153161E-9-1.27870633E-12 -8.97730744E3 1.66174178E1 4 IC4H7OH -THERMH 8O 1C 4 G 300.0 5000.0 1384.0 1 1.35043419E1 1.78646968E-2 -5.99304371E-6 9.18717641E-10-5.28435302E-14 2 -2.58255688E4 -4.44645715E1 1.69099899E0 4.27168891E-2 -2.49281695E-5 3 7.00961522E-9-7.23262828E-13 -2.14512334E4 1.99500833E1 4 IC4H6OH -THERMH 7O 1C 4 G 300.0 5000.0 1390.0 1 1.40310926E1 1.55317541E-2 -5.32754961E-6 8.28785902E-10-4.81545257E-14 2 -7.69378228E3 -4.76555306E1 8.63371227E-1 4.68711282E-2 -3.43580339E-5 3 1.33031052E-8-2.13914975E-12 -3.14948305E3 2.29075523E1 4 TC3H6OCHO -THERMH 7O 2C 4 G 300.0 5000.0 1394.0 1 1.70371287E1 1.54400645E-2 -5.28332886E-6 8.21085347E-10-4.76898429E-14 2 -2.75871941E4 -6.3727123E1 3.70830259E-1 5.38475661E-2 -3.82477565E-5 3 1.32882237E-8 -1.7922873E-12 -2.18391262E4 2.58142112E1 4 IC3H6CO -THERMH 6O 1C 4 G 300.0 5000.0 1397.0 1 1.32548232E1 1.40142787E-2 -4.78910215E-6 7.42924342E-10-4.30737566E-14 2 -2.00529779E4 -4.44810221E1 2.28039055E0 4.17016989E-2 -3.25089661E-5 3 1.37243419E-8-2.40573132E-12 -1.63939712E4 1.38187714E1 4 IC4H7OOH -THERMH 8O 2C 4 G 300.0 5000.0 1392.0 1 1.69234564E1 1.78396769E-2 -6.14273279E-6 9.57895028E-10-5.57438304E-14 2 -2.00040686E4 -5.9474607E1 2.99117402E0 5.03349278E-2 -3.56280061E-5 3 1.33952154E-8-2.11053409E-12 -1.51095046E4 1.54537413E1 4 CH2CCH2OH -THERMH 5O 1C 3 G 300.0 5000.0 1372.0 1 9.70702027E0 1.1397266E-2 -3.77993962E-6 5.75209277E-10-3.29229125E-14 2 9.13212884E3 -2.25012933E1 2.88422544E0 2.42428071E-2 -1.14152268E-5 3 1.71775334E-9 1.42177454E-13 1.17935615E4 1.52102335E1 4 CH3CHCHO -THERMH 5O 1C 3 G 300.0 5000.0 1253.0 1 8.2777209E0 1.95687188E-2 -8.47575089E-6 1.53249728E-9-9.86441542E-14 2 -8.34456062E3 -2.17652483E1 -2.72811212E0 3.80354483E-2 -1.96782132E-5 3 5.0955457E-9-7.28789092E-13 -3.51122739E3 4.04496677E1 4 YC7H15 -THERMH 15C 7 G 300.0 5000.0 1384.0 1 2.04581471E1 3.43076361E-2 -1.18102635E-5 1.84129611E-9-1.07133806E-13 2 -1.34978774E4 -8.18212264E1 1.30897106E0 6.96136442E-2 -3.31150057E-5 3 5.82888256E-9 3.54427314E-14 -5.78512513E3 2.45658235E1 4 NEOC5H11 -THERMH 11C 5 G 300.0 5000.0 1449.0 1 2.03101659E1 2.14646697E-2 -7.72125763E-6 1.23982682E-9-7.36407564E-14 2 -6.45138607E3 -9.01108572E1 3.39222761E0 3.54069089E-2 1.2002008E-5 3 -2.34112635E-8 6.79995937E-12 1.81088321E3 9.54432517E0 4 NEOC5H11O2 0-THRMH 11O 2C 5 G 300.0 5000.0 1392.0 1 2.05483317E1 2.4630465E-2 -8.50918788E-6 1.32989124E-9-7.75131681E-14 2 -2.32426335E4 -8.32803718E1 -3.91775516E-1 7.52300028E-2 -5.65787545E-5 3 2.26724856E-8 -3.7844537E-12 -1.60564398E4 2.87221556E1 4 NEOC5H10OOH 0-THRMH 11O 2C 5 G 300.0 5000.0 1393.0 1 2.25938496E1 2.26535559E-2 -7.87044393E-6 1.23486461E-9-7.21749471E-14 2 -1.60940953E4 -9.13887696E1 -6.05220938E-1 7.95912576E-2 -6.23765713E-5 3 2.53893962E-8-4.22581104E-12 -8.28955104E3 3.22696177E1 4 TC4H9CHO -THERMH 10O 1C 5 G 300.0 5000.0 1396.0 1 1.84056359E1 2.15282423E-2 -7.3865553E-6 1.14941999E-9-6.68003745E-14 2 -3.84092887E4 -7.49886911E1 -1.75588233E0 6.88741216E-2 -4.97161071E-5 3 1.8292165E-8-2.72056934E-12 -3.14740629E4 3.3133448E1 4 TC4H9CO -THERMH 9O 1C 5 G 300.0 5000.0 1397.0 1 1.79864364E1 1.94014364E-2 -6.6671587E-6 1.03859646E-9-6.04064572E-14 2 -1.94463168E4 -7.10669249E1 -9.77833363E-1 6.40573484E-2 -4.66408868E-5 3 1.72142682E-8-2.55681305E-12 -1.29463546E4 3.05727393E1 4 IC8H18 -THERMH 18C 8 G 300.0 5000.0 1396.0 1 2.7137359E1 3.7900489E-2 -1.29437358E-5 2.00760372E-9 -1.1640058E-13 2 -4.07958177E4 -1.23277495E2 -4.20868893E0 1.11440581E-1 -7.91346582E-5 3 2.92406242E-8-4.43743191E-12 -2.99446875E4 4.49521701E1 4 AC8H17 -THERMH 17C 8 G 300.0 5000.0 1396.0 1 2.67069782E1 3.57660601E-2 -1.22178704E-5 1.8953663E-9-1.09907843E-13 2 -1.57229692E4 -1.17001113E2 -3.41944741E0 1.06803189E-1 -7.65411563E-5 3 2.85341682E-8-4.36478649E-12 -5.33514196E3 4.45471727E1 4 BC8H17 -THERMH 17C 8 G 300.0 5000.0 1393.0 1 2.64569179E1 3.55420752E-2 -1.20520984E-5 1.86089357E-9-1.07571894E-13 2 -1.70392791E4 -1.16245511E2 -3.09104262E0 1.02318896E-1 -6.84858873E-5 3 2.3018394E-8 -3.0701308E-12 -6.62829069E3 4.31173932E1 4 CC8H17 -THERMH 17C 8 G 300.0 5000.0 1390.0 1 2.51497158E1 3.71096845E-2 -1.26854483E-5 1.96873429E-9-1.14193894E-13 2 -1.8276179E4 -1.09056834E2 -9.73159697E-2 8.92653724E-2 -5.12873814E-5 3 1.37640528E-8-1.27788396E-12 -8.81147302E3 2.89791898E1 4 DC8H17 -THERMH 17C 8 G 300.0 5000.0 1396.0 1 2.67069782E1 3.57660601E-2 -1.22178704E-5 1.8953663E-9-1.09907843E-13 2 -1.61255862E4 -1.18098245E2 -3.41944741E0 1.06803189E-1 -7.65411563E-5 3 2.85341682E-8-4.36478649E-12 -5.73775897E3 4.34500414E1 4 IC8H16 -THERMH 16C 8 G 300.0 5000.0 1394.0 1 2.56756746E1 3.41801998E-2 -1.16002952E-5 1.79195478E-9-1.03613002E-13 2 -2.62458324E4 -1.13928273E2 -2.79610447E0 1.00836172E-1 -7.12250651E-5 3 2.60659824E-8-3.90031814E-12 -1.64002496E4 3.88854068E1 4 JC8H16 -THERMH 16C 8 G 300.0 5000.0 1397.0 1 2.60101527E1 3.39703243E-2 -1.15422451E-5 1.78422814E-9 -1.032122E-13 2 -2.65174535E4 -1.15359195E2 -3.31862122E0 1.04315305E-1 -7.64763013E-5 3 2.92169219E-8-4.56913862E-12 -1.6544825E4 4.14548253E1 4 AC8H17O2 -THERMH 17O 2C 8 G 300.0 5000.0 1393.0 1 3.02815958E1 3.78729072E-2 -1.30468383E-5 2.03524213E-9-1.18471267E-13 2 -3.48032462E4 -1.31647036E2 -1.78614072E0 1.14754903E-1 -8.50604719E-5 3 3.34040935E-8-5.45173228E-12 -2.37742056E4 4.00275514E1 4 BC8H17O2 -THERMH 17O 2C 8 G 300.0 5000.0 1394.0 1 3.09351615E1 3.74102564E-2 -1.2907097E-5 2.0154485E-9-1.17398911E-13 2 -3.77457753E4 -1.367308E2 -3.07002356E0 1.22640438E-1 -9.72202764E-5 3 4.09127625E-8-7.09102547E-12 -2.64014308E4 4.40345691E1 4 CC8H17O2 -THERMH 17O 2C 8 G 300.0 5000.0 1394.0 1 3.09721695E1 3.73366082E-2 -1.28724179E-5 2.00907464E-9-1.16989072E-13 2 -3.79648855E4 -1.38456446E2 -1.80143766E0 1.18030511E-1 -9.10630966E-5 3 3.73480361E-8-6.33999307E-12 -2.68892049E4 3.62716425E1 4 DC8H17O2 -THERMH 17O 2C 8 G 300.0 5000.0 1393.0 1 3.02815958E1 3.78729072E-2 -1.30468383E-5 2.03524213E-9-1.18471267E-13 2 -3.48032462E4 -1.32744167E2 -1.78614072E0 1.14754903E-1 -8.50604719E-5 3 3.34040935E-8-5.45173228E-12 -2.37742056E4 3.893042E1 4 AC8H16OOH-A 0-THRMH 17O 2C 8 G 300.0 5000.0 1394.0 1 3.22733666E1 3.60035914E-2 -1.24584643E-5 1.94942256E-9-1.13722419E-13 2 -2.80443391E4 -1.40571052E2 -1.84900727E0 1.18470376E-1 -8.99609127E-5 3 3.56283674E-8-5.79743151E-12 -1.64331259E4 4.17717295E1 4 AC8H16OOH-B 0-THRMH 17O 2C 8 G 300.0 5000.0 1390.0 1 3.25510943E1 3.47986732E-2 -1.1844459E-5 1.83415878E-9-1.06263255E-13 2 -2.9511989E4 -1.4156826E2 -2.0691273E0 1.16142139E-1 -8.44026727E-5 3 3.10689399E-8-4.59880303E-12 -1.76383455E4 4.40292848E1 4 AC8H16OOH-C 0-THRMH 17O 2C 8 G 300.0 5000.0 1389.0 1 3.07262781E1 3.73278652E-2 -1.29171084E-5 2.02116922E-9-1.17905143E-13 2 -2.98447203E4 -1.31584073E2 1.37822561E0 1.01363546E-1 -6.53502993E-5 3 2.12486815E-8-2.79452649E-12 -1.91404617E4 2.7738376E1 4 BC8H16OOH-C 0-THRMH 17O 2C 8 G 300.0 5000.0 1390.0 1 3.17641522E1 3.64992527E-2 -1.26438443E-5 1.97989245E-9-1.15559672E-13 2 -3.25683115E4 -1.38935214E2 4.50202986E-1 1.07139372E-1 -7.31797889E-5 3 2.55227551E-8-3.63601201E-12 -2.14096422E4 3.01864197E1 4 BC8H16OOH-A 0-THRMH 17O 2C 8 G 300.0 5000.0 1395.0 1 3.29649795E1 3.54521526E-2 -1.22760697E-5 1.92175602E-9-1.12143669E-13 2 -3.05966248E4 -1.44760131E2 -3.22207871E0 1.26635635E-1 -1.02426709E-4 3 4.32557714E-8-7.44990097E-12 -1.86411004E4 4.73182493E1 4 BC8H16OOH-D 0-THRMH 17O 2C 8 G 300.0 5000.0 1395.0 1 3.29649795E1 3.54521526E-2 -1.22760697E-5 1.92175602E-9-1.12143669E-13 2 -3.05966248E4 -1.45857263E2 -3.22207871E0 1.26635635E-1 -1.02426709E-4 3 4.32557714E-8-7.44990097E-12 -1.86411004E4 4.62211179E1 4 CC8H16OOH-A 0-THRMH 17O 2C 8 G 300.0 5000.0 1394.0 1 3.30252762E1 3.53441853E-2 -1.22263715E-5 1.91270947E-9-1.11565017E-13 2 -3.08189254E4 -1.46607038E2 -2.0575127E0 1.22565802E-1 -9.71043924E-5 3 4.02046214E-8-6.81002951E-12 -1.91154529E4 4.00197465E1 4 DC8H16OOH-C 0-THRMH 17O 2C 8 G 300.0 5000.0 1389.0 1 3.07262781E1 3.73278652E-2 -1.29171084E-5 2.02116922E-9-1.17905143E-13 2 -2.94421033E4 -1.3198669E2 1.37822561E0 1.01363546E-1 -6.53502993E-5 3 2.12486815E-8-2.79452649E-12 -1.87378447E4 2.73357589E1 4 DC8H16OOH-B 0-THRMH 17O 2C 8 G 300.0 5000.0 1390.0 1 3.25510943E1 3.47986732E-2 -1.1844459E-5 1.83415878E-9-1.06263255E-13 2 -2.9109372E4 -1.42665392E2 -2.0691273E0 1.16142139E-1 -8.44026727E-5 3 3.10689399E-8-4.59880303E-12 -1.72357285E4 4.29321534E1 4 IC8ETERAB -THERMH 16O 1C 8 G 300.0 5000.0 1403.0 1 2.76798014E1 3.59323006E-2 -1.23072657E-5 1.91269208E-9-1.11054254E-13 2 -4.05912134E4 -1.25295695E2 -7.80049041E0 1.23580877E-1 -9.58621529E-5 3 3.83545262E-8-6.21761428E-12 -2.88197649E4 6.34400053E1 4 IC8ETERAC -THERMH 16O 1C 8 G 300.0 5000.0 1401.0 1 2.74247596E1 3.63922171E-2 -1.24291523E-5 1.92815283E-9-1.11818455E-13 2 -5.27913842E4 -1.27246044E2 -9.59187284E0 1.28236477E-1 -1.00326484E-4 3 4.03884956E-8-6.57333725E-12 -4.05657072E4 6.94955343E1 4 IC8ETERBD -THERMH 16O 1C 8 G 300.0 5000.0 1403.0 1 2.76798014E1 3.59323006E-2 -1.23072657E-5 1.91269208E-9-1.11054254E-13 2 -4.05912134E4 -1.26392826E2 -7.80049041E0 1.23580877E-1 -9.58621529E-5 3 3.83545262E-8-6.21761428E-12 -2.88197649E4 6.23428739E1 4 AC8H16OOH-BO2 --0-TMH 17O 4C 8 G 300.0 5000.0 1393.0 1 3.68372436E1 3.70741924E-2 -1.28898032E-5 2.0232975E-9-1.18291456E-13 2 -4.93845688E4 -1.61072392E2 -1.29316549E0 1.32762515E-1 -1.07403628E-4 3 4.54644888E-8 -7.8697688E-12 -3.67109267E4 4.15232002E1 4 BC8H16OOH-CO2 --0-TMH 17O 4C 8 G 300.0 5000.0 1393.0 1 3.757858E1 3.64513715E-2 -1.26763216E-5 1.99010404E-9-1.16363556E-13 2 -5.25653329E4 -1.68169424E2 -1.49381512E0 1.36761538E-1 -1.14348621E-4 3 4.99098535E-8-8.85373352E-12 -3.97954365E4 3.86453145E1 4 BC8H16OOH-AO2 --0-TMH 17O 4C 8 G 300.0 5000.0 1393.0 1 3.68372436E1 3.70741924E-2 -1.28898032E-5 2.0232975E-9-1.18291456E-13 2 -4.93845688E4 -1.61072392E2 -1.29316549E0 1.32762515E-1 -1.07403628E-4 3 4.54644888E-8 -7.8697688E-12 -3.67109267E4 4.15232002E1 4 BC8H16OOH-DO2 --0-TMH 17O 4C 8 G 300.0 5000.0 1393.0 1 3.68372436E1 3.70741924E-2 -1.28898032E-5 2.0232975E-9-1.18291456E-13 2 -4.93845688E4 -1.62169524E2 -1.29316549E0 1.32762515E-1 -1.07403628E-4 3 4.54644888E-8 -7.8697688E-12 -3.67109267E4 4.04260689E1 4 DC8H16OOH-BO2 --0-TMH 17O 4C 8 G 300.0 5000.0 1393.0 1 3.68372436E1 3.70741924E-2 -1.28898032E-5 2.0232975E-9-1.18291456E-13 2 -4.93845688E4 -1.62169524E2 -1.29316549E0 1.32762515E-1 -1.07403628E-4 3 4.54644888E-8 -7.8697688E-12 -3.67109267E4 4.04260689E1 4 IC8KETAB -THERMH 16O 3C 8 G 300.0 5000.0 1394.0 1 3.47134E1 3.41945225E-2 -1.18952719E-5 1.86805496E-9-1.09255878E-13 2 -6.57745821E4 -1.5303586E2 -2.37786754E0 1.24999274E-1 -9.81048338E-5 3 3.95573283E-8-6.48097453E-12 -5.33254847E4 4.46667297E1 4 IC8KETBA -THERMH 16O 3C 8 G 300.0 5000.0 1393.0 1 3.36880261E1 3.51530815E-2 -1.22449632E-5 1.92459229E-9 -1.1262593E-13 2 -6.5750119E4 -1.47550024E2 -3.65722567E0 1.27159677E-1 -1.00732622E-4 3 4.13367943E-8-6.92386575E-12 -5.32214668E4 5.13886594E1 4 IC8KETBC -THERMH 16O 3C 8 G 300.0 5000.0 1394.0 1 3.50696425E1 3.40096645E-2 -1.18587999E-5 1.86530452E-9-1.09217949E-13 2 -6.88169429E4 -1.58744646E2 -3.14440571E0 1.26997795E-1 -9.92838921E-5 3 3.9601891E-8-6.39794193E-12 -5.59585699E4 4.5103128E1 4 IC8KETBD -THERMH 16O 3C 8 G 300.0 5000.0 1393.0 1 3.36880261E1 3.51530815E-2 -1.22449632E-5 1.92459229E-9 -1.1262593E-13 2 -6.5750119E4 -1.47957674E2 -3.65722567E0 1.27159677E-1 -1.00732622E-4 3 4.13367943E-8-6.92386575E-12 -5.32214668E4 5.09810097E1 4 IC8KETDB -THERMH 16O 3C 8 G 300.0 5000.0 1395.0 1 3.47542216E1 3.41135713E-2 -1.18569613E-5 1.86098174E-9-1.08799437E-13 2 -6.61213882E4 -1.53639919E2 -2.64616572E0 1.26354081E-1 -1.00157081E-4 3 4.07840374E-8-6.73818789E-12 -5.36421698E4 4.54596528E1 4 IC3H7COC3H6-T 96-TRMH 13O 1C 7 G 300.0 5000.0 1390.0 1 2.30231691E1 2.97793536E-2 -1.02936733E-5 1.60942385E-9 -9.3833058E-14 2 -3.05668554E4 -9.557685E1 -6.60479235E-1 8.3843017E-2 -5.79348944E-5 3 2.10237414E-8-3.18960231E-12 -2.21318078E4 3.22077356E1 4 TC4H9COC2H4S 6-THRMH 13O 1C 7 G 300.0 5000.0 1394.0 1 2.44311775E1 2.85604759E-2 -9.86991067E-6 1.54307557E-9-8.99661771E-14 2 -3.0261203E4 -1.04211609E2 -2.86500441E0 9.45587402E-2 -7.18382514E-5 3 2.84095909E-8-4.60883988E-12 -2.09863386E4 4.16255786E1 4 END REACTIONS MOLES CAL/MOLE OH+H2=H+H2O 2.16E8 1.51 3.43E3 REV/2.29E9 1.404E0 1.832E4/ H2+M=2H+M 4.577E19 -1.4 1.044E5 H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ REV/1.145E20 -1.676E0 8.2E2/ H2O+M=H+OH+M 1.907E23 -1.83 1.185E5 H2/0.73/ H2O/12.0/ CH4/2.0/ C2H6/3.0/ REV/4.5E22 -2.0E0 0.0E0/ !Troe Fall-off reaction H+O2(+M)=HO2(+M) 1.475E12 0.6 0.0E0 H2/1.3/ H2O/14.0/ CO/1.9/ CO2/3.8/ CH4/2.0/ C2H6/3.0/ LOW/3.482E16 -4.11E-1 -1.115E3/ TROE/5.0E-1 1.0E-30 1.0E30 1.0E10/ HO2+H=H2+O2 1.66E13 0.0 8.23E2 REV/3.166E12 3.48E-1 5.551E4/ HO2+H=2OH 7.079E13 0.0 2.95E2 REV/2.028E10 7.2E-1 3.684E4/ HO2+OH=H2O+O2 1.973E10 0.962 -3.284E2 REV/3.989E10 1.204E0 6.925E4/ H2O2+O2=2HO2 1.136E16 -0.347 4.973E4 REV/1.03E14 0.0E0 1.104E4/ DUP H2O2+O2=2HO2 2.141E13 -0.347 3.728E4 REV/1.94E11 0.0E0 -1.409E3/ DUP !Troe Fall-off reaction H2O2(+M)=2OH(+M) 2.951E14 0.0 4.843E4 H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ CH4/2.0/ C2H6/3.0/ LOW/1.202E17 0.0E0 4.55E4/ TROE/5.0E-1 1.0E-30 1.0E30 1.0E10/ H2O2+H=H2O+OH 2.41E13 0.0 3.97E3 REV/1.265E8 1.31E0 7.141E4/ H2O2+H=H2+HO2 2.15E10 1.0 6.0E3 REV/3.716E7 1.695E0 2.2E4/ H2O2+OH=H2O+HO2 2.0E12 0.0 4.272E2 REV/3.665E10 5.89E-1 3.132E4/ DUP H2O2+OH=H2O+HO2 1.7E18 0.0 2.941E4 REV/3.115E16 5.89E-1 6.03E4/ DUP CO+OH=CO2+H 2.23E5 1.89 -1.158E3 REV/5.896E11 6.99E-1 2.426E4/ CO+HO2=CO2+OH 3.01E13 0.0 2.3E4 REV/2.28E16 -4.7E-1 8.497E4/ HCO+M=H+CO+M 4.75E11 0.66 1.487E4 H2/2.0/ H2O/12.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ REV/3.582E10 1.041E0 -4.573E2/ HCO+O2=CO+HO2 7.58E12 0.0 4.1E2 REV/1.198E12 3.09E-1 3.395E4/ HCO+H=CO+H2 7.34E13 0.0 0.0E0 REV/2.212E12 6.56E-1 8.823E4/ HCO+OH=CO+H2O 1.02E14 0.0 0.0E0 REV/3.259E13 5.51E-1 1.031E5/ HCO+CH3=CH4+CO 2.65E13 0.0 0.0E0 REV/7.286E14 2.11E-1 8.977E4/ HCO+HO2=CH2O+O2 2.499E14 -0.061 1.392E4 REV/8.07E15 0.0E0 5.342E4/ HCO+HO2=>CO2+H+OH 3.0E13 0.0 0.0E0 O2CHO=HCO+O2 9.959E15 -1.126 4.1E4 REV/1.2E11 0.0E0 -1.1E3/ CH2O+O2CHO=HCO+HO2CHO 1.99E12 0.0 1.166E4 REV/3.908E14 -9.09E-1 1.181E4/ HO2CHO=OCHO+OH 5.01E14 0.0 4.015E4 REV/3.856E8 1.532E0 -6.372E3/ OCHO+M=H+CO2+M 5.318E14 -0.353 1.758E4 REV/7.5E13 0.0E0 2.9E4/ CH2O+CO=2HCO 9.186E13 0.37 7.304E4 REV/1.8E13 0.0E0 0.0E0/ 2HCO=>H2+2CO 3.0E12 0.0 0.0E0 !Troe Fall-off reaction HCO+H(+M)=CH2O(+M) 1.09E12 0.48 -2.6E2 H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/1.35E24 -2.57E0 1.425E3/ TROE/7.824E-1 2.71E2 2.755E3 6.57E3/ !Troe Fall-off reaction CO+H2(+M)=CH2O(+M) 4.3E7 1.5 7.96E4 H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/5.07E27 -3.42E0 8.4348E4/ TROE/9.32E-1 1.97E2 1.54E3 1.03E4/ CH2O+OH=HCO+H2O 7.82E7 1.63 -1.055E3 REV/4.896E6 1.811E0 2.903E4/ CH2O+H=HCO+H2 5.74E7 1.9 2.74E3 REV/3.39E5 2.187E0 1.793E4/ CH2O+CH3=HCO+CH4 3.83E1 3.36 4.312E3 REV/2.063E2 3.201E0 2.104E4/ CH2O+HO2=HCO+H2O2 7.1E-3 4.517 6.58E3 REV/2.426E-2 4.108E0 5.769E3/ !Troe Fall-off reaction CH3O(+M)=CH2O+H(+M) 6.8E13 0.0 2.617E4 H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/1.867E25 -3.0E0 2.4307E4/ TROE/9.0E-1 2.5E3 1.3E3 1.0E99/ CH3O+O2=CH2O+HO2 4.38E-19 9.5 -5.501E3 REV/1.416E-20 9.816E0 2.108E4/ CH2O+CH3O=CH3OH+HCO 6.62E11 0.0 2.294E3 REV/8.393E10 7.4E-2 1.771E4/ CH4+CH3O=CH3+CH3OH 6.119E2 2.867 8.248E3 REV/1.44E1 3.1E0 6.935E3/ CH3O+CH3=CH2O+CH4 1.2E13 0.0 0.0E0 REV/6.749E13 2.18E-1 8.281E4/ CH3O+H=CH2O+H2 2.0E13 0.0 0.0E0 REV/1.233E11 6.64E-1 8.127E4/ CH3O+HO2=CH2O+H2O2 3.01E11 0.0 0.0E0 REV/1.074E12 -3.1E-2 6.527E4/ !Troe Fall-off reaction CH2O+H(+M)=CH2OH(+M) 5.4E11 0.454 3.6E3 H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/1.27E32 -4.82E0 6.53E3/ TROE/7.187E-1 1.03E2 1.291E3 4.16E3/ CH2OH+O2=CH2O+HO2 1.51E15 -1.0 0.0E0 REV/1.975E14 -5.8E-1 2.006E4/ DUP CH2OH+O2=CH2O+HO2 2.41E14 0.0 5.017E3 REV/3.152E13 4.2E-1 2.508E4/ DUP CH2OH+H=CH2O+H2 6.0E12 0.0 0.0E0 REV/1.497E11 7.68E-1 7.475E4/ CH2OH+HO2=CH2O+H2O2 1.2E13 0.0 0.0E0 REV/1.732E14 7.3E-2 5.875E4/ CH2OH+HCO=2CH2O 1.8E14 0.0 0.0E0 REV/7.602E14 4.81E-1 5.956E4/ CH2OH+CH3O=CH2O+CH3OH 2.4E13 0.0 0.0E0 REV/1.285E13 5.55E-1 7.498E4/ CH2OH+CH2O=CH3OH+HCO 1.878E4 2.722 4.208E3 REV/9.63E3 2.9E0 1.311E4/ OH+CH2OH=H2O+CH2O 2.4E13 0.0 0.0E0 REV/6.347E12 6.62E-1 8.964E4/ CH2O+CH3OH=2CH2OH 6.498E12 0.659 6.846E4 REV/3.0E12 0.0E0 0.0E0/ !Troe Fall-off reaction CH3OH(+M)=CH3+OH(+M) 1.9E16 0.0 9.173E4 LOW/2.95E44 -7.35E0 9.546E4/ TROE/4.14E-1 2.79E2 5.459E3 1.0E10/ !Troe Fall-off reaction CH3OH(+M)=CH2OH+H(+M) 2.69E16 -0.08 9.894E4 LOW/2.34E40 -6.33E0 1.031E5/ TROE/7.73E-1 6.93E2 5.333E3 1.0E10/ CH3OH+H=CH3O+H2 3.6E12 0.0 6.095E3 REV/1.677E11 2.12E-1 5.868E3/ CH3OH+H=CH2OH+H2 1.204E6 2.4 2.583E3 REV/1.386E4 2.509E0 8.871E3/ CH3OH+OH=CH3O+H2O 5.13E5 2.13 2.45E3 REV/2.534E5 2.237E0 1.712E4/ CH3OH+OH=CH2OH+H2O 1.44E6 2.0 -8.39E2 REV/1.758E5 2.003E0 2.034E4/ CH3OH+O2=CH2OH+HO2 2.05E13 0.0 4.49E4 REV/1.238E12 -2.39E-1 -3.501E3/ CH3OH+HO2=CH2OH+H2O2 1.08E4 2.55 1.053E4 REV/7.195E4 1.963E0 8.19E2/ CH3OH+CH3=CH2OH+CH4 3.19E1 3.17 7.172E3 REV/3.351E2 2.833E0 1.5E4/ CH3O+CH3OH=CH2OH+CH3OH 3.0E11 0.0 4.074E3 REV/7.416E10 -1.04E-1 1.059E4/ CH3OH+CH2O=2CH3O 7.981E12 0.452 8.149E4 REV/6.03E13 0.0E0 0.0E0/ !Troe Fall-off reaction CH3+H(+M)=CH4(+M) 1.27E16 -0.6 3.83E2 H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/2.477E33 -4.76E0 2.444E3/ TROE/7.83E-1 7.4E1 2.94E3 6.96E3/ CH4+H=CH3+H2 6.14E5 2.5 9.587E3 REV/6.73E2 2.946E0 8.047E3/ CH4+OH=CH3+H2O 5.83E4 2.6 2.19E3 REV/6.776E2 2.94E0 1.554E4/ CH4+HO2=CH3+H2O2 1.13E1 3.74 2.101E4 REV/7.166E0 3.491E0 3.468E3/ CH3+OH=CH2O+H2 8.0E9 0.5 -1.755E3 REV/1.066E12 3.22E-1 6.821E4/ CH3+OH=CH3O+H 6.943E7 1.343 1.12E4 REV/1.5E12 5.0E-1 -1.1E2/ CH3+OH=CH2OH+H 3.09E7 1.596 4.506E3 REV/1.65E11 6.5E-1 -2.84E2/ CH3+HO2=CH3O+OH 1.0E12 0.269 -6.875E2 REV/6.19E12 1.47E-1 2.455E4/ CH3+HO2=CH4+O2 1.16E5 2.23 -3.022E3 REV/2.018E7 2.132E0 5.321E4/ CH3+O2=CH2O+OH 2.641E0 3.283 8.105E3 REV/5.285E-1 3.477E0 5.992E4/ !Troe Fall-off reaction CH3+O2(+M)=CH3O2(+M) 7.812E9 0.9 0.0E0 LOW/6.85E24 -3.0E0 0.0E0/ TROE/6.0E-1 1.0E3 7.0E1 1.7E3/ CH3O2+CH2O=CH3O2H+HCO 1.99E12 0.0 1.166E4 REV/1.323E14 -8.53E-1 9.259E3/ CH4+CH3O2=CH3+CH3O2H 1.81E11 0.0 1.848E4 REV/2.233E12 -6.94E-1 -6.55E2/ CH3OH+CH3O2=CH2OH+CH3O2H 1.81E12 0.0 1.371E4 REV/2.346E14 -1.031E0 2.404E3/ CH3O2+CH3=2CH3O 5.08E12 0.0 -1.411E3 REV/1.967E12 1.76E-1 2.807E4/ CH3O2+HO2=CH3O2H+O2 2.47E11 0.0 -1.57E3 REV/5.302E14 -7.92E-1 3.552E4/ 2CH3O2=>CH2O+CH3OH+O2 3.11E14 -1.61 -1.051E3 2CH3O2=>O2+2CH3O 1.4E16 -1.61 1.86E3 CH3O2+H=CH3O+OH 9.6E13 0.0 0.0E0 REV/1.72E9 1.019E0 4.078E4/ CH3O2+OH=CH3OH+O2 6.0E13 0.0 0.0E0 REV/1.536E13 4.34E-1 5.916E4/ CH3O2H=CH3O+OH 6.31E14 0.0 4.23E4 REV/2.514E6 1.883E0 -2.875E3/ !Troe Fall-off reaction 2CH3(+M)=C2H6(+M) 9.214E16 -1.17 6.358E2 H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ C2H6/3.0/ LOW/1.135E36 -5.246E0 1.705E3/ TROE/4.05E-1 1.12E3 6.96E1 1.0E10/ H2+CH3O2=H+CH3O2H 1.5E14 0.0 2.603E4 REV/1.688E18 -1.14E0 8.434E3/ !Lindemann Fall-off reaction CH3CO(+M)=CH3+CO(+M) 3.0E12 0.0 1.672E4 LOW/1.2E15 0.0E0 1.2518E4/ !Troe Fall-off reaction CH3COCH3(+M)=CH3CO+CH3(+M) 7.108E21 -1.57 8.468E4 LOW/7.013E89 -2.038E1 1.0715E5/ TROE/8.63E-1 1.0E10 4.164E2 3.29E9/ IC3H7=H+C3H6 6.919E13 -0.025 3.769E4 REV/2.64E13 0.0E0 2.16E3/ IC3H7+O2=C3H6+HO2 4.5E-19 0.0 5.02E3 REV/2.0E-19 0.0E0 1.75E4/ IC3H7+OH=C3H6+H2O 2.41E13 0.0 0.0E0 REV/2.985E12 5.7E-1 8.382E4/ IC3H7O2=IC3H7+O2 3.132E22 -2.167 3.816E4 REV/7.54E12 0.0E0 0.0E0/ IC3H7O2=C3H6OOH2-1 1.8E12 0.0 2.94E4 REV/1.122E10 1.19E-1 1.181E4/ C3H6OOH2-1=C3H6+HO2 3.239E18 -2.0 1.897E4 REV/1.0E11 0.0E0 1.175E4/ C3H6OOH2-1O2=C3H6OOH2-1+O2 5.227E22 -2.244 3.782E4 REV/4.52E12 0.0E0 0.0E0/ C3H6OOH2-1O2=C3KET21+OH 3.0E11 0.0 2.385E4 REV/1.397E3 1.834E0 4.975E4/ C3KET21=>CH2O+CH3CO+OH 1.0E16 0.0 4.3E4 IC3H7O2=C3H6+HO2 1.015E43 -9.409 4.149E4 REV/1.954E33 -7.289E0 1.667E4/ TC4H9+HO2=TC4H9O+OH 7.0E12 0.0 -1.0E3 REV/4.083E18 -1.329E0 2.865E4/ CH3O2+TC4H9=CH3O+TC4H9O 7.0E12 0.0 -1.0E3 REV/2.554E17 -1.03E0 3.289E4/ TC4H9=H+IC4H8 1.128E12 0.703 3.656E4 REV/1.06E12 5.1E-1 1.23E3/ TC4H9+O2=IC4H8+HO2 8.37E-1 3.59 1.196E4 REV/1.648E0 3.325E0 2.55E4/ TC4H9O2=TC4H9+O2 3.331E24 -2.472 3.787E4 REV/1.41E13 0.0E0 0.0E0/ TC4H9O2+IC4H8=TC4H9O2H+IC4H7 1.4E12 0.0 1.49E4 REV/3.16E11 0.0E0 1.3E4/ TC4H9O2+CH4=TC4H9O2H+CH3 1.13E13 0.0 2.046E4 REV/7.5E8 0.0E0 1.28E3/ H2+TC4H9O2=H+TC4H9O2H 3.01E13 0.0 2.603E4 REV/4.8E13 0.0E0 7.95E3/ TC4H9O2+CH3OH=TC4H9O2H+CH2OH 6.3E12 0.0 1.936E4 REV/1.0E9 0.0E0 1.0E4/ TC4H9O2+HO2=TC4H9O2H+O2 1.75E10 0.0 -3.275E3 REV/3.85E13 -7.95E-1 3.362E4/ TC4H9O2+H2O2=TC4H9O2H+HO2 2.4E12 0.0 1.0E4 REV/2.4E12 0.0E0 1.0E4/ TC4H9O2+CH2O=TC4H9O2H+HCO 1.3E11 0.0 9.0E3 REV/2.5E10 0.0E0 1.01E4/ TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 1.4E16 -1.61 1.86E3 2TC4H9O2=>O2+2TC4H9O 1.4E16 -1.61 1.86E3 TC4H9O2+HO2=>TC4H9O+OH+O2 1.4E16 -1.61 1.86E3 TC4H9O2+CH3=TC4H9O+CH3O 7.0E12 0.0 -1.0E3 REV/7.824E11 2.29E-1 2.834E4/ TC4H9O2+TC4H9=2TC4H9O 7.0E12 0.0 -1.0E3 REV/7.373E16 -9.78E-1 3.275E4/ TC4H9O2+IC4H7=TC4H9O+IC4H7O 7.0E12 0.0 -1.0E3 REV/6.172E10 4.01E-1 1.492E4/ TC4H9O2H=TC4H9O+OH 5.95E15 0.0 4.254E4 REV/6.677E6 1.939E0 -2.582E3/ TC4H9O=CH3COCH3+CH3 9.558E22 -2.548 1.865E4 REV/1.5E11 0.0E0 1.19E4/ IC3H7CHO=TC3H6CHO+H 2.304E18 -0.91 9.2E4 REV/2.0E14 0.0E0 0.0E0/ IC3H7CHO=IC3H7+HCO 1.129E17 -0.03 7.976E4 REV/1.81E13 0.0E0 0.0E0/ IC3H7CHO+HO2=TC3H6CHO+H2O2 8.0E10 0.0 1.192E4 REV/3.366E12 -4.2E-1 1.105E4/ IC3H7CHO+OH=TC3H6CHO+H2O 1.684E12 0.0 -7.81E2 REV/1.194E13 -9.0E-2 2.981E4/ TC4H9O2=IC4H8+HO2 7.612E42 -9.41 4.149E4 REV/6.344E31 -7.203E0 1.716E4/ IC4H8=IC4H7+H 3.07E55 -11.49 1.143E5 REV/1.428E55 -1.1738E1 2.64E4/ IC4H8+H=C3H6+CH3 5.68E33 -5.72 2.0E4 REV/6.093E26 -4.209E0 2.72E4/ IC4H8+H=IC4H7+H2 3.4E5 2.5 2.492E3 REV/6.32E4 2.528E0 1.816E4/ IC4H8+CH3=IC4H7+CH4 4.42E0 3.5 5.675E3 REV/7.495E2 3.082E0 2.289E4/ IC4H8+HO2=IC4H7+H2O2 1.928E4 2.6 1.391E4 REV/2.073E6 1.933E0 1.358E4/ IC4H8+O2CHO=IC4H7+HO2CHO 1.928E4 2.6 1.391E4 REV/6.514E-7 4.9E0 -3.468E3/ IC4H8+O2=IC4H7+HO2 6.0E12 0.0 3.99E4 REV/5.848E12 -3.2E-1 8.83E2/ IC4H8+OH=IC4H7+H2O 5.2E6 2.0 -2.98E2 REV/1.025E7 1.922E0 3.027E4/ IC4H8+CH3O2=IC4H7+CH3O2H 1.928E4 2.6 1.391E4 REV/4.034E7 1.488E0 1.199E4/ CH3O2+IC4H7=CH3O+IC4H7O 7.0E12 0.0 -1.0E3 REV/2.138E11 3.49E-1 1.506E4/ IC4H7+HO2=IC4H7O+OH 7.0E12 0.0 -1.0E3 REV/3.418E12 5.0E-2 1.082E4/ IC4H7O=IC4H6OH 1.391E11 0.0 1.56E4 REV/4.233E11 -1.64E-1 3.167E4/ IC4H6OH+H2=IC4H7OH+H 2.16E4 2.38 1.899E4 REV/5.614E2 2.98E0 1.399E3/ IC4H6OH+HO2=IC4H7OH+O2 5.57E13 -0.315 8.62E2 REV/6.0E13 0.0E0 3.99E4/ IC4H6OH+CH2O=IC4H7OH+HCO 6.3E8 1.9 1.819E4 REV/2.101E7 2.153E0 1.773E4/ IC4H6OH+IC4H8=IC4H7OH+IC4H7 4.7E2 3.3 1.984E4 REV/2.814E-1 3.9E0 6.521E3/ IC4H7OH=IC4H6OH+H 4.902E16 -0.4 8.985E4 REV/1.0E14 0.0E0 0.0E0/ IC4H7OH+HO2=IC4H6OH+H2O2 7.644E3 2.712 1.393E4 REV/7.83E5 2.05E0 1.358E4/ TC3H6CHO+HO2=TC3H6OCHO+OH 9.64E12 0.0 0.0E0 REV/2.018E17 -1.2E0 2.101E4/ TC3H6OCHO=CH3COCH3+HCO 3.98E13 0.0 9.7E3 REV/2.173E8 8.0E-1 1.424E4/ TC3H6CHO=IC3H6CO+H 4.086E14 -0.072 4.241E4 REV/1.3E13 0.0E0 4.8E3/ TC3H6CHO+H2=IC3H7CHO+H 2.16E5 2.38 1.899E4 REV/1.319E5 2.47E0 3.55E3/ IC4H7OOH=IC4H7O+OH 6.4E15 0.0 4.555E4 REV/1.0E11 0.0E0 0.0E0/ IC4H7OH=IC4H7O+H 5.969E16 -0.56 1.059E5 REV/4.0E13 0.0E0 0.0E0/ IC4H7O+H2=IC4H7OH+H 9.05E6 2.0 1.783E4 REV/7.16E5 2.44E0 1.631E4/ IC4H7OH=IC4H7+OH 7.31E16 -0.41 7.97E4 REV/3.0E13 0.0E0 0.0E0/ IC4H7O+CH2O=IC4H7OH+HCO 1.15E11 0.0 1.28E3 REV/3.02E11 0.0E0 1.816E4/ TC3H6CHO+CH2O=IC3H7CHO+HCO 2.52E8 1.9 1.819E4 REV/1.229E7 1.99E0 1.742E4/ TC3H6CHO+IC4H8=IC3H7CHO+IC4H7 4.7E2 3.3 1.984E4 REV/6.613E0 3.39E0 8.672E3/ IC3H6CO+OH=IC3H7+CO2 1.73E12 0.0 -1.01E3 REV/2.577E14 -4.3E-1 5.548E4/ TC3H6CHO+O2=>CH3COCH3+CO+OH 3.62E-20 0.0 0.0E0 TC3H6CHO+HO2=IC3H7CHO+O2 3.675E12 0.0 1.31E3 REV/1.236E14 -2.4E-1 4.335E4/ IC4H7O+IC4H8=IC4H7OH+IC4H7 2.7E11 0.0 4.0E3 REV/1.0E10 0.0E0 9.0E3/ IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446E13 0.0 0.0E0 IC4H7OH=CH2CCH2OH+CH3 1.247E20 -0.98 9.857E4 REV/3.0E13 0.0E0 0.0E0/ CH2CCH2OH+O2=>CH2OH+CO+CH2O 4.335E12 0.0 0.0E0 CH3CHCHO=C2H3CHO+H 3.515E15 -0.51 4.106E4 REV/6.5E12 0.0E0 2.9E3/ YC7H15=IC3H7+IC4H8 2.22E20 -2.06 3.247E4 REV/5.0E10 0.0E0 9.2E3/ NEOC5H11=IC4H8+CH3 8.466E17 -1.111 3.293E4 REV/1.3E3 2.48E0 8.52E3/ NEOC5H11O2=NEOC5H11+O2 9.747E20 -2.437 3.453E4 REV/1.99E17 -2.1E0 0.0E0/ NEOC5H11O2=NEOC5H10OOH 1.125E11 0.0 2.44E4 REV/9.144E10 -5.09E-1 8.95E3/ NEOC5H10OOH=>OH+CH2O+IC4H8 3.011E17 -1.17 2.995E4 NEOC5H10OOH=IC4H7OOH+CH3 9.027E21 -2.341 3.283E4 REV/1.25E11 0.0E0 1.01E4/ TC4H9CHO+HO2=TC4H9CO+H2O2 1.0E12 0.0 1.192E4 REV/3.852E12 -3.3E-1 1.2E4/ TC4H9CHO+CH3=TC4H9CO+CH4 3.98E12 0.0 8.7E3 REV/1.558E13 0.0E0 2.557E4/ TC4H9CHO+O2=TC4H9CO+HO2 4.0E13 0.0 3.76E4 REV/1.089E11 3.2E-1 -3.492E3/ TC4H9CHO+OH=TC4H9CO+H2O 2.69E10 0.76 -3.4E2 REV/1.746E10 7.6E-1 3.12E4/ TC4H9CO=TC4H9+CO 2.517E23 -2.881 1.349E4 REV/1.5E11 0.0E0 4.81E3/ IC8H18=AC8H17+H 5.748E17 -0.36 1.012E5 REV/1.0E14 0.0E0 0.0E0/ IC8H18=BC8H17+H 3.299E18 -0.721 9.873E4 REV/1.0E14 0.0E0 0.0E0/ IC8H18=CC8H17+H 1.146E19 -0.941 9.543E4 REV/1.0E14 0.0E0 0.0E0/ IC8H18=DC8H17+H 1.919E17 -0.36 1.004E5 REV/1.0E14 0.0E0 0.0E0/ IC8H18=YC7H15+CH3 1.635E27 -2.794 8.393E4 REV/1.63E13 0.0E0 -5.96E2/ IC8H18=NEOC5H11+IC3H7 2.455E23 -2.013 8.34E4 REV/3.59E14 -7.5E-1 0.0E0/ IC8H18+H=AC8H17+H2 7.341E5 2.768 8.147E3 REV/5.1E1 3.404E0 1.048E4/ IC8H18+H=BC8H17+H2 5.736E5 2.491 4.124E3 REV/6.942E0 3.488E0 8.954E3/ IC8H18+H=CC8H17+H2 6.02E5 2.4 2.583E3 REV/2.097E0 3.617E0 1.071E4/ IC8H18+H=DC8H17+H2 1.88E5 2.75 6.28E3 REV/3.911E1 3.386E0 9.417E3/ IC8H18+OH=AC8H17+H2O 2.63E7 1.8 1.431E3 !REV/ 1.944E+04 2.330 1.751E+04 / IC8H18+OH=BC8H17+H2O 9.0E5 2.0 -1.133E3 REV/1.159E2 2.891E0 1.859E4/ IC8H18+OH=CC8H17+H2O 1.7E6 1.9 -1.45E3 REV/6.301E1 3.011E0 2.157E4/ IC8H18+OH=DC8H17+H2O 1.78E7 1.8 1.431E3 REV/3.94E4 2.33E0 1.946E4/ IC8H18+CH3=AC8H17+CH4 4.257E-14 8.06 4.154E3 REV/2.699E-15 8.25E0 8.031E3/ IC8H18+CH3=BC8H17+CH4 2.705E4 2.26 7.287E3 REV/2.988E2 2.811E0 1.366E4/ IC8H18+CH3=CC8H17+CH4 6.01E-10 6.36 8.93E2 REV/1.911E-12 7.131E0 1.056E4/ IC8H18+CH3=DC8H17+CH4 1.47E-1 3.87 6.808E3 REV/2.791E-2 4.06E0 1.148E4/ ! ! Henry ! IC8H18+HO2=AC8H17+H2O2 6.12E1 3.59 1.716E4 !REV/ 4.886E+03 2.441 3.016E+03 / IC8H18+HO2=BC8H17+H2O2 6.32E1 3.37 1.372E4 !REV/ 4.119E+02 2.802 3.509E+03 / IC8H18+HO2=CC8H17+H2O2 4.332E2 3.01 1.209E4 !REV/ 3.024E+01 3.022 4.389E+03 / IC8H18+HO2=DC8H17+H2O2 4.08E1 3.59 1.716E4 !REV/ 9.755E+03 2.441 3.826E+03 / ! ! ! !IC8H18+HO2(=)AC8H17+H2O2 1.215E+05 2.500 1.668E+04 !REV/ 4.886E+03 2.441 3.016E+03 / !IC8H18+HO2(=)BC8H17+H2O2 5.880E+04 2.500 1.468E+04 !REV/ 4.119E+02 2.802 3.509E+03 / !IC8H18+HO2(=)CC8H17+H2O2 1.500E+04 2.500 1.226E+04 !REV/ 3.024E+01 3.022 4.389E+03 / !IC8H18+HO2(=)DC8H17+H2O2 8.100E+04 2.500 1.669E+04 !REV/ 9.755E+03 2.441 3.826E+03 / ! ! ! IC8H18+CH3O=AC8H17+CH3OH 4.74E11 0.0 7.0E3 REV/1.2E10 0.0E0 9.2E3/ IC8H18+CH3O=BC8H17+CH3OH 1.095E11 0.0 5.0E3 REV/8.9E9 0.0E0 7.2E3/ IC8H18+CH3O=CC8H17+CH3OH 1.9E10 0.0 2.8E3 REV/1.0E10 0.0E0 5.2E3/ IC8H18+CH3O=DC8H17+CH3OH 3.2E11 0.0 7.0E3 REV/1.2E10 0.0E0 9.2E3/ IC8H18+O2=AC8H17+HO2 6.3E13 0.0 5.076E4 REV/2.296E10 2.88E-1 -1.592E3/ IC8H18+O2=BC8H17+HO2 1.4E13 0.0 4.821E4 REV/8.889E8 6.49E-1 -1.649E3/ IC8H18+O2=CC8H17+HO2 7.0E12 0.0 4.606E4 REV/1.279E8 8.69E-1 -4.99E2/ IC8H18+O2=DC8H17+HO2 4.2E13 0.0 5.076E4 REV/4.584E10 2.88E-1 -7.92E2/ !!!!4.000E+02 2.500 6.130E+03 IC4H8+TC4H9=CC8H17 6.09E2 2.48 6.13E3 REV/6.245E14 -1.4E-1 2.589E4/ C3H6+NEOC5H11=DC8H17 4.0E2 2.5 8.52E3 REV/3.734E8 1.57E0 2.702E4/ ! ! ! BC8H17=IC8H16+H 1.843E12 0.376 3.524E4 REV/6.25E11 5.0E-1 2.62E3/ CC8H17=IC8H16+H 8.995E11 0.596 3.715E4 REV/1.06E12 5.0E-1 1.23E3/ CC8H17=JC8H16+H 4.213E11 0.777 3.669E4 REV/1.06E12 5.0E-1 1.23E3/ ! ! CC8H17+O2=IC8H16+HO2 3.0E-19 0.0 5.0E3 REV/2.0E-19 0.0E0 1.75E4/ CC8H17+O2=JC8H16+HO2 1.5E-19 0.0 4.0E3 REV/2.0E-19 0.0E0 1.75E4/ DC8H17=JC8H16+H 1.484E13 0.196 3.309E4 REV/6.25E11 5.0E-1 2.62E3/ AC8H17=DC8H17 1.39E11 0.0 1.54E4 REV/4.163E11 0.0E0 1.62E4/ AC8H17=CC8H17 3.708E11 0.0 2.04E4 REV/1.859E10 5.81E-1 2.619E4/ DC8H17+O2=JC8H16+HO2 2.0E-18 0.0 5.0E3 REV/2.0E-19 0.0E0 1.75E4/ IC8H16+OH=>CH3COCH3+NEOC5H11 1.0E11 0.0 -4.0E3 ! ! ! ! ! IC8H18+CH3O2=AC8H17+CH3O2H 2.079E0 3.97 1.828E4 !!REV/ 9.505E+04 1.996 1.421E+03 / IC8H18+CH3O2=BC8H17+CH3O2H 1.0165E1 3.58 1.481E4 !!REV/ 8.014E+03 2.357 1.914E+03 / IC8H18+CH3O2=CC8H17+CH3O2H 1.366E2 3.12 1.319E4 !!REV/ 5.884E+02 2.577 2.794E+03 / IC8H18+CH3O2=DC8H17+CH3O2H 1.386E0 3.97 1.828E4 IC8H18+O2CHO=AC8H17+HO2CHO 2.52E13 0.0 2.044E4 REV/5.581E2 2.3E0 3.062E3/ IC8H18+O2CHO=BC8H17+HO2CHO 5.6E12 0.0 1.769E4 REV/2.16E1 2.66E0 2.806E3/ IC8H18+O2CHO=CC8H17+HO2CHO 2.8E12 0.0 1.601E4 REV/3.109E0 2.88E0 4.633E3/ IC8H18+O2CHO=DC8H17+HO2CHO 1.68E13 0.0 2.044E4 REV/1.114E3 2.3E0 3.862E3/ IC8H18+IC4H6OH=AC8H17+IC4H7OH 7.05E2 3.3 1.984E4 REV/2.768E-1 3.903E0 6.526E3/ IC8H18+IC4H6OH=BC8H17+IC4H7OH 1.568E2 3.3 1.817E4 REV/1.072E-2 4.264E0 7.35E3/ IC8H18+IC4H6OH=CC8H17+IC4H7OH 8.44E1 3.3 1.717E4 REV/1.661E-3 4.484E0 9.648E3/ IC8H18+IC4H6OH=DC8H17+IC4H7OH 4.7E2 3.3 1.984E4 REV/5.526E-1 3.903E0 7.326E3/ ! ! ! AC8H17O2=AC8H17+O2 3.465E20 -1.653 3.572E4 REV/4.52E12 0.0E0 0.0E0/ BC8H17O2=BC8H17+O2 1.046E23 -2.323 3.884E4 REV/7.54E12 0.0E0 0.0E0/ CC8H17O2=CC8H17+O2 3.62E24 -2.56 3.601E4 REV/1.41E13 0.0E0 0.0E0/ DC8H17O2=DC8H17+O2 3.465E20 -1.653 3.492E4 REV/4.52E12 0.0E0 0.0E0/ ! ! ! !ISOMERIZATIONS ! ! AC8H17O2=AC8H16OOH-A 7.5E10 0.0 2.4E4 !REV/ 1.950E+11 -0.517 9.750E+03 / AC8H17O2=AC8H16OOH-B 2.5E10 0.0 2.045E4 !REV/ 2.257E+09 -0.088 8.620E+03 / AC8H17O2=AC8H16OOH-C 1.563E9 0.0 1.665E4 !REV/ 3.046E+09 -0.517 1.090E+04 / BC8H17O2=BC8H16OOH-A 1.125E11 0.0 2.4E4 !REV/ 8.819E+10 -0.503 8.940E+03 / BC8H17O2=BC8H16OOH-C 1.0E11 0.0 2.37E4 !REV/ 7.812E+09 -0.020 1.301E+04 / BC8H17O2=BC8H16OOH-D 7.5E10 0.0 2.4E4 !REV/ 1.761E+11 -0.503 8.940E+03 / CC8H17O2=CC8H16OOH-A 1.406E10 0.0 2.195E4 !REV/ 1.526E+09 -0.517 1.010E+04 / DC8H17O2=DC8H16OOH-B 2.5E10 0.0 2.045E4 !REV/ 2.257E+09 -0.088 7.820E+03 / DC8H17O2=DC8H16OOH-C 1.0E11 0.0 2.37E4 !REV/ 9.748E+10 -0.517 8.950E+03 / ! ! ! ! ! BC8H17O2=IC8H16+HO2 8.53E35 -7.22 4.149E4 !REV/ 2.319E+25 -4.845 1.690E+04 / CC8H17O2=IC8H16+HO2 1.0044E39 -8.11 4.249E4 !REV/ 4.850E+27 -5.718 1.743E+04 / CC8H17O2=JC8H16+HO2 2.015E43 -9.41 4.349E4 !REV/ 2.084E+32 -7.199 1.889E+04 / DC8H17O2=JC8H16+HO2 8.53E35 -7.22 4.149E4 AC8H16OOH-B=>IC8ETERAB+OH 3.0E11 0.0 1.425E4 AC8H16OOH-C=>IC8ETERAC+OH 2.7375E10 0.0 7.0E3 BC8H16OOH-A=>IC8ETERAB+OH 3.0E11 0.0 1.425E4 BC8H16OOH-D=>IC8ETERBD+OH 3.0E11 0.0 1.425E4 CC8H16OOH-A=>IC8ETERAC+OH 2.7375E10 0.0 7.0E3 DC8H16OOH-B=>IC8ETERBD+OH 3.0E11 0.0 1.425E4 ! ! ! ! BC8H16OOH-C=IC8H16+HO2 1.526E20 -2.395 2.44E4 REV/1.0E11 0.0E0 1.29E4/ DC8H16OOH-C=JC8H16+HO2 1.883E18 -1.821 1.496E4 REV/1.0E11 0.0E0 9.6E3/ BC8H16OOH-A=>OH+IC3H7CHO+IC4H8 3.118E21 -2.43 2.633E4 BC8H16OOH-D=>OH+TC4H9CHO+C3H6 1.293E21 -2.2 3.297E4 AC8H16OOH-A=IC4H7OOH+TC4H9 1.513E24 -3.08 2.684E4 REV/1.25E11 0.0E0 1.23E4/ AC8H16OOH-BO2=AC8H16OOH-B+O2 1.361E23 -2.357 3.728E4 REV/7.54E12 0.0E0 0.0E0/ BC8H16OOH-CO2=BC8H16OOH-C+O2 1.534E24 -2.437 3.662E4 REV/1.41E13 0.0E0 0.0E0/ BC8H16OOH-AO2=BC8H16OOH-A+O2 2.979E20 -1.632 3.49E4 REV/4.52E12 0.0E0 0.0E0/ BC8H16OOH-DO2=BC8H16OOH-D+O2 2.98E20 -1.632 3.49E4 REV/4.52E12 0.0E0 0.0E0/ DC8H16OOH-BO2=DC8H16OOH-B+O2 1.362E23 -2.357 3.808E4 REV/7.54E12 0.0E0 0.0E0/ !REV/ 9.533E+02 1.461 4.602E+04 / AC8H16OOH-BO2=IC8KETAB+OH 2.5E10 0.0 2.1E4 !REV/ 1.489E+01 1.461 4.717E+04 / BC8H16OOH-CO2=IC8KETBC+OH 1.0E11 0.0 2.345E4 !REV/ 6.240E+03 1.585 4.812E+04 / BC8H16OOH-AO2=IC8KETBA+OH 1.25E10 0.0 1.745E4 !REV/ 1.731E+02 1.761 4.291E+04 / BC8H16OOH-DO2=IC8KETBD+OH 1.25E10 0.0 1.745E4 !REV/ 1.806E+03 1.468 4.670E+04 / DC8H16OOH-BO2=IC8KETDB+OH 2.5E10 0.0 2.1E4 IC8ETERAC+OH=>IC4H8+TC3H6CHO+H2O 1.25E12 0.0 0.0E0 IC8ETERBD+OH=>C3H6+TC4H9CO+H2O 1.25E12 0.0 0.0E0 IC8ETERAC+HO2=>IC4H8+TC3H6CHO+H2O2 2.5E12 0.0 1.77E4 IC8ETERBD+HO2=>C3H6+TC4H9CO+H2O2 2.5E12 0.0 1.77E4 IC8KETAB=>IC3H7CHO+TC3H6CHO+OH 1.0E16 0.0 3.9E4 IC8KETBC=>CH3COCH3+TC4H9CO+OH 1.0E16 0.0 3.9E4 IC8KETBA=>CH2O+IC3H7COC3H6-T+OH 1.0E16 0.0 3.9E4 IC8KETBD=>CH2O+TC4H9COC2H4S+OH 1.0E16 0.0 3.9E4 IC8KETDB=>TC4H9CHO+CH3CHCHO+OH 1.0E16 0.0 3.9E4 IC3H7COC3H6-T=IC3H6CO+IC3H7 1.217E17 -0.63 4.205E4 REV/1.0E11 0.0E0 1.19E4/ IC4H6OH+H2O=IC4H7OH+OH 5.875E6 1.927 3.024E4 REV/3.12E6 2.0E0 -2.98E2/ IC4H6OH+CH4=IC4H7OH+CH3 3.57E2 3.087 2.287E4 REV/2.21E0 3.5E0 5.675E3/ END