!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! An experimental and modeling study of the low- and high-temperature oxidation of cyclohexane ! ! Z. Serinyel, O. Herbinet, O. Frottier, P. Dirrenberger, V. Warth, P.-A. Glaude, F. Battin-Leclerc ! ! CNRS, Laboratoire de Réactions et Génie des Procédés, 1 rue Grandville 54001 Nancy, France ! !! !! ! 14 Feb 2013 ! ! ! ! ! ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ELEMENTS H O C N HE AR END SPECIES ! 375 especes ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: C6H12#6 H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H3CHOZ C3H6O3KP C4H8O3KP C6H10O3KPZ C4H6O3KPZ C3H4O3KPZ C6H10Z2 C3H6O2PZ C4H8OA C4H8O2PZ C5H8Z2 C3H4Z2 C5H10OA C3H6O2PY C4H8O2PY C6H10O2PZ2 C6H10OAZ ! 5-hexenal ch(//o)/ch2/ch2/ch2/ch//ch2 C5H8T C5H8OKZ C5H8O2PZ2 C4H6O2PZ2 C6H10T C5H10O3KP C6H10OKZ ! 3-hexanone ch3/ch2/ch2/c(//o)/ch//ch2 C3H4O2PZ2 C5H10O3AP C4H6OAZ C5H8O2PT C5H8O3KPZ C3H4O2PT C6H10YZ C4H6OKZ C3H6O3AP C3H4OKZ C4H6T C3H4T C4H8O3AP C4H6O2PT C3H8O2P C4H10OL C5H12 C6H14 C3H6O4P2Z C4H8O4P2Z C4H10O2P C6H12O2PZ C6H12Z ! Secondary molecules : ! Cyclic primary molecules : C2H4OE#3 C6H10O#6K ! cycohexanone C6H10Z#6 ! cyclohexene C6H10O3#6EP C6H12O2#6P C6H12O#6L ! cyclohexanol ! Cyclic secondary molecules : C3H6OE#3 C4H8OE#3 C6H12OE#3 ! Benzenic primary molecules : ! Free radicals : R1H ! .h R2OH ! .oh R3OOH ! .o/oh R4CH3 ! .ch3 R5CHO ! .ch//o R6CH2OH ! .ch2/oh R7CH3O ! .o/ch3 R8CH3OO ! .o/o/ch3 R9C2HT ! .c///ch R10C2H3V ! .ch//ch2 R11C2H5 ! .ch2/ch3 R12CHCOV ! .ch//c//o R13CH2CHO ! .ch2/ch//o R14CH3CO ! .c(//o)/ch3 R15C2H5O ! .o/ch2/ch3 R16C2H4OOH ! .ch2/ch2/o/oh R17C2H5OO ! .o/o/ch2/ch3 R18CH3COOO ! .o/o/c(//o)/ch3 R19C3H7 ! .ch2/ch2/ch3 R20C4H9 ! .ch2/ch2/ch2/ch3 R21CH3OCO ! .c(//o)/o/ch3 R22CO2H ! .c(//o)/oh R23C2H3O2B ! .ch2/c(//o)/oh R24C2H4OH ! .ch2/ch2/oh R25C2H4OH ! .ch(/oh)/ch3 R26C3H7O2U ! .o/o/ch2/ch2/ch3 R27C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R28C4H9 ! .ch(/ch3)/ch2/ch3 R29C6H11Z ! .ch2/ch2/ch2/ch2/ch//ch2 R30C3H7O2P ! .ch(/o/oh)/ch2/ch3 R31C3H7O2P ! .ch(/ch3)/ch2/o/oh R32C3H7O2P ! .ch2/ch2/ch2/o/oh R33C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R34C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R35C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R36C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh R37C4H9O2U ! .o/o/ch(/ch3)/ch2/ch3 R38C6H11O2UZ ! .o/o/ch2/ch2/ch2/ch2/ch//ch2 R39C6H11Z ! .ch(/ch2/ch3)/ch2/ch//ch2 R40C6H11X ! .ch(/ch//ch2)/ch2/ch2/ch3 R41C6H11V ! .c(//ch2)/ch2/ch2/ch2/ch3 R42C6H11V ! .ch//ch/ch2/ch2/ch2/ch3 R43C4H7Z ! .ch2/ch2/ch//ch2 R44C3H7O4UP ! .o/o/ch(/o/oh)/ch2/ch3 R45C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh R46C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh R47C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 R48C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 R49C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh R50C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh R51C4H9O2P ! .c(/o/oh)(/ch3)/ch2/ch3 R52C4H9O2P ! .ch2/ch(/o/oh)/ch2/ch3 R53C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 R54C4H9O2P ! .ch2/ch2/ch(/o/oh)/ch3 R55C6H11O2PZ ! .ch2/ch2/ch2/ch2/c(/o/oh)//ch2 R56C6H11O2PZ ! .ch2/ch2/ch2/ch(/o/oh)/ch//ch2 R57C6H11O2PZ ! .ch2/ch2/ch2/ch2/ch//ch/o/oh R58C6H11O2PZ ! .ch(/o/oh)/ch2/ch2/ch2/ch//ch2 R59C6H11O2PZ ! .ch2/ch2/ch(/o/oh)/ch2/ch//ch2 R60C6H11O2PZ ! .ch(/ch2/o/oh)/ch2/ch2/ch//ch2 R61C6H11O2PZ ! .ch(/ch2/ch2/o/oh)/ch2/ch//ch2 R62C6H11O2PX ! .ch(/ch//ch2)/ch2/ch2/ch2/o/oh R63C6H11O2PV ! .c(//ch2)/ch2/ch2/ch2/ch2/o/oh R64C6H11O2UZ ! .o/o/ch(/ch2/ch3)/ch2/ch//ch2 R65C6H11O2UZ ! .o/o/ch(/ch//ch2)/ch2/ch2/ch3 R66C6H11O2UZ ! .o/o/ch2/ch//ch/ch2/ch2/ch3 R67C6H11Z ! .ch(/ch3)/ch2/ch2/ch//ch2 R68C6H11V ! .c(//ch/ch3)/ch2/ch2/ch3 R69C5H9OK ! .c(//o)/ch2/ch2/ch2/ch3 R70C4H7O2UZ ! .o/o/ch2/ch2/ch//ch2 R71C4H7V ! .c(//ch2)/ch2/ch3 R72C4H7V ! .ch//ch/ch2/ch3 R73C4H9O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch3 R74C4H9O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch3 R75C4H9O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch3 R76C4H9O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch3 R77C6H11O4UPZ ! .o/o/ch2/ch2/ch2/ch2/c(/o/oh)//ch2 R78C6H11O2PZ ! .ch(/ch2/ch3)/ch2/c(/o/oh)//ch2 R79C6H11O2PX ! .ch(/c(/o/oh)//ch2)/ch2/ch2/ch3 R80C6H11O2UZ ! .o/o/c(//ch2)/ch2/ch2/ch2/ch3 R81C6H11O2PV ! .ch//c(/o/oh)/ch2/ch2/ch2/ch3 R82C4H7O2PZ ! .ch2/ch2/c(/o/oh)//ch2 R83C6H11O4UPZ ! .o/o/ch2/ch2/ch2/ch(/o/oh)/ch//ch2 R84C6H11O2PZ ! .ch(/ch2/ch3)/ch(/o/oh)/ch//ch2 R85C6H11O2PX ! .c(/o/oh)(/ch//ch2)/ch2/ch2/ch3 R86C6H11O2PV ! .c(//ch2)/ch(/o/oh)/ch2/ch2/ch3 R87C6H11O2PV ! .ch//ch/ch(/o/oh)/ch2/ch2/ch3 R88C4H7O2PZ ! .ch2/ch(/o/oh)/ch//ch2 R89C6H11O4UPZ ! .o/o/ch2/ch2/ch2/ch2/ch//ch/o/oh R90C6H11O2PZ ! .ch(/ch2/ch3)/ch2/ch//ch/o/oh R91C6H11O2PX ! .ch(/ch//ch/o/oh)/ch2/ch2/ch3 R92C6H11O2PV ! .c(//ch/o/oh)/ch2/ch2/ch2/ch3 R93C6H11O2PV ! .c(/o/oh)//ch/ch2/ch2/ch2/ch3 R94C4H7O2PZ ! .ch2/ch2/ch//ch/o/oh R95C6H11O4UPZ ! .o/o/ch(/o/oh)/ch2/ch2/ch2/ch//ch2 R96C6H11O2PV ! .ch//ch/ch2/ch2/ch2/ch2/o/oh R97C6H11O4UPZ ! .o/o/ch2/ch2/ch(/o/oh)/ch2/ch//ch2 R98C6H11O2PZ ! .c(/o/oh)(/ch2/ch3)/ch2/ch//ch2 R99C6H11O2PX ! .ch(/ch//ch2)/ch(/o/oh)/ch2/ch3 R100C6H11O2PV ! .c(//ch2)/ch2/ch(/o/oh)/ch2/ch3 R101C6H11O2PV ! .ch//ch/ch2/ch(/o/oh)/ch2/ch3 R102C4H7O2PZ ! .ch(/o/oh)/ch2/ch//ch2 R103C6H11O4UPZ ! .o/o/ch(/ch2/o/oh)/ch2/ch2/ch//ch2 R104C3H5Y ! .ch2/ch//ch2 R105C6H11O4UPZ ! .o/o/ch(/ch2/ch2/o/oh)/ch2/ch//ch2 R106C6H11O4UPZ ! .o/o/ch(/ch//ch2)/ch2/ch2/ch2/o/oh R107C6H11O4UPZ ! .o/o/ch2/ch//ch/ch2/ch2/ch2/o/oh R108C6H11O2PV ! .c(//ch/ch3)/ch2/ch2/ch2/o/oh R109C5H9O3KP ! .c(//o)/ch2/ch2/ch2/ch2/o/oh R110C6H11O2PZ ! .ch(/ch3)/ch(/o/oh)/ch2/ch//ch2 R111C6H11O2PZ ! .ch(/ch3)/ch2/ch(/o/oh)/ch//ch2 R112C6H11O2PV ! .c(/ch2/o/oh)//ch/ch2/ch2/ch3 R113C6H11O2PV ! .c(//ch/ch2/o/oh)/ch2/ch2/ch3 R114C6H11O2UZ ! .o/o/ch(/ch3)/ch2/ch2/ch//ch2 R115C6H11Z ! .ch(/ch3)/ch2/ch//ch/ch3 R116C6H11Z ! .ch2/ch2/ch2/ch//ch/ch3 R117C4H7OK ! .c(//o)/ch2/ch2/ch3 R118C4H7O2PX ! .ch(/ch2/o/oh)/ch//ch2 R119C4H7O2PV ! .c(//ch2)/ch2/ch2/o/oh R120C4H7O2PV ! .ch//ch/ch2/ch2/o/oh R121C3H5OK ! .c(//o)/ch2/ch3 R122C4H7Y ! .ch(/ch3)/ch//ch2 R123C6H11O4UPZ ! .o/o/ch(/ch2/ch3)/ch2/c(/o/oh)//ch2 R124C6H11O4UPZ ! .o/o/ch(/c(/o/oh)//ch2)/ch2/ch2/ch3 R125C6H11O4UPZ ! .o/o/ch2/c(/o/oh)//ch/ch2/ch2/ch3 R126C6H11O2PZ ! .ch(/ch3)/ch2/ch2/c(/o/oh)//ch2 R127C6H11O2UZ ! .o/o/c(/ch3)//ch/ch2/ch2/ch3 R128C6H11O2PV ! .c(//c(/o/oh)/ch3)/ch2/ch2/ch3 R129C4H7O4UPZ ! .o/o/ch2/ch2/c(/o/oh)//ch2 R130C4H7O2UZ ! .o/o/c(//ch2)/ch2/ch3 R131C4H7O2PV ! .ch//c(/o/oh)/ch2/ch3 R132C6H11O4UPZ ! .o/o/ch(/ch2/ch3)/ch(/o/oh)/ch//ch2 R133C6H11O4UPZ ! .o/o/c(/o/oh)(/ch//ch2)/ch2/ch2/ch3 R134C6H11O4UPZ ! .o/o/ch2/ch//c(/o/oh)/ch2/ch2/ch3 R135C5H9O3KP ! .c(//o)/ch(/o/oh)/ch2/ch2/ch3 R136C4H7O4UPZ ! .o/o/ch2/ch(/o/oh)/ch//ch2 R137C4H7O2UZ ! .o/o/ch(/ch3)/ch//ch2 R138C4H7O2PV ! .c(//ch2)/ch(/o/oh)/ch3 R139C4H7O2PV ! .ch//ch/ch(/o/oh)/ch3 R140C6H11O4UPZ ! .o/o/ch(/ch2/ch3)/ch2/ch//ch/o/oh R141C6H11O4UPZ ! .o/o/ch(/ch//ch/o/oh)/ch2/ch2/ch3 R142C6H11O4UPZ ! .o/o/ch(/o/oh)/ch//ch/ch2/ch2/ch3 R143C6H11O2PZ ! .ch(/ch3)/ch2/ch2/ch//ch/o/oh R144C6H11O2UZ ! .o/o/ch//ch/ch2/ch2/ch2/ch3 R145CHO3KP ! .c(//o)/o/oh R146C4H7O4UPZ ! .o/o/ch2/ch2/ch//ch/o/oh R147C4H7O2PV ! .c(//ch/o/oh)/ch2/ch3 R148C4H7O2PV ! .c(/o/oh)//ch/ch2/ch3 R149C6H11O4UPZ ! .o/o/c(/o/oh)(/ch2/ch3)/ch2/ch//ch2 R150C6H11O4UPZ ! .o/o/ch(/ch//ch2)/ch(/o/oh)/ch2/ch3 R151C6H11O4UPZ ! .o/o/ch2/ch//ch/ch(/o/oh)/ch2/ch3 R152C6H11O2PV ! .c(//ch/ch3)/ch(/o/oh)/ch2/ch3 R153C5H9O3KP ! .c(//o)/ch2/ch(/o/oh)/ch2/ch3 R154C4H7O4UPZ ! .o/o/ch(/o/oh)/ch2/ch//ch2 R155C3H5O2UZ ! .o/o/ch2/ch//ch2 R156C3H5V ! .ch//ch/ch3 R157C6H11O2PZ ! .ch(/ch2/o/oh)/ch2/ch//ch/ch3 R158C6H11O2PZ ! .ch(/o/oh)/ch2/ch2/ch//ch/ch3 R159C6H11O2UZ ! .o/o/ch2/ch2/ch2/ch//ch/ch3 R160C4H7O3KP ! .c(//o)/ch2/ch2/ch2/o/oh R161C6H11O4UPZ ! .o/o/ch(/ch3)/ch(/o/oh)/ch2/ch//ch2 R162C6H11O4UPZ ! .o/o/ch(/ch3)/ch2/ch(/o/oh)/ch//ch2 R163C3H5O2PX ! .ch(/o/oh)/ch//ch2 R164C6H11O2PX ! .ch(/ch2/ch3)/ch//ch/ch2/o/oh R165C6H11O2PZ ! .ch(/ch3)/ch2/ch//ch/ch2/o/oh R166C6H11O2PZ ! .ch2/ch2/ch2/ch//ch/ch2/o/oh R167C2H3O3KP ! .c(//o)/ch2/o/oh R168C6H11O2PZ ! .c(/o/oh)(/ch3)/ch2/ch2/ch//ch2 R169C6H11O2PZ ! .ch2/ch(/o/oh)/ch2/ch2/ch//ch2 R170C6H11O2PZ ! .ch(/ch(/o/oh)/ch3)/ch2/ch//ch2 R171C6H11O2PX ! .ch(/ch//ch2)/ch2/ch(/o/oh)/ch3 R172C6H11O2PV ! .c(//ch2)/ch2/ch2/ch(/o/oh)/ch3 R173C6H11O2PV ! .ch//ch/ch2/ch2/ch(/o/oh)/ch3 R174C6H11O2UZ ! .o/o/ch(/ch3)/ch2/ch//ch/ch3 R175C6H11V ! .c(/ch3)//ch/ch2/ch2/ch3 R176C6H11X ! .ch(/ch2/ch3)/ch//ch/ch3 R177C4H7O4UPZ ! .o/o/ch(/ch2/o/oh)/ch//ch2 R178C4H7O4UPZ ! .o/o/ch2/ch//ch/ch2/o/oh R179C4H7O2PV ! .c(/ch2/o/oh)//ch/ch3 R180C3H5O3KP ! .c(//o)/ch2/ch2/o/oh R181C4H7O2UZ ! .o/o/ch2/ch//ch/ch3 R182C4H7V ! .c(/ch3)//ch/ch3 R183C6H11O4UPZ ! .o/o/ch(/ch3)/ch2/ch2/c(/o/oh)//ch2 R184C3H5O2PY ! .ch2/c(/o/oh)//ch2 R185C6H11O2PZ ! .ch(/ch3)/ch2/ch//c(/o/oh)/ch3 R186C6H11O2PZ ! .ch2/ch2/ch2/ch//c(/o/oh)/ch3 R187C4H7O2PY ! .ch(/ch3)/c(/o/oh)//ch2 R188C4H7O2PX ! .c(/o/oh)(/ch3)/ch//ch2 R189C3H5O3KP ! .c(//o)/ch(/o/oh)/ch3 R190C6H11O4UPZ ! .o/o/ch(/ch3)/ch2/ch2/ch//ch/o/oh R191C4H7O2UZ ! .o/o/ch//ch/ch2/ch3 R192C4H7O2PX ! .ch(/ch3)/ch//ch/o/oh R193C6H11O2UZ ! .o/o/ch(/ch2/ch3)/ch//ch/ch3 R194C6H11O2PZ ! .ch(/ch3)/ch(/o/oh)/ch//ch/ch3 R195C6H11O2PZ ! .ch2/ch2/ch(/o/oh)/ch//ch/ch3 R196C4H7O3KP ! .c(//o)/ch(/o/oh)/ch2/ch3 R197C3H5O2PV ! .c(//ch2)/ch2/o/oh R198C3H5O2PV ! .ch//ch/ch2/o/oh R199C6H11O4UPZ ! .o/o/ch(/ch2/o/oh)/ch2/ch//ch/ch3 R200C6H11O2PV ! .c(/ch3)//ch/ch2/ch2/ch2/o/oh R201C6H11O4UPZ ! .o/o/ch(/o/oh)/ch2/ch2/ch//ch/ch3 R202C6H11O2PX ! .ch(/ch2/ch2/o/oh)/ch//ch/ch3 R203C3H5O4UPZ ! .o/o/ch(/o/oh)/ch//ch2 R204C3H5O4UPZ ! .o/o/ch2/ch//ch/o/oh R205C3H5O2PV ! .c(/o/oh)//ch/ch3 R206C6H11O4UPZ ! .o/o/ch(/ch2/ch3)/ch//ch/ch2/o/oh R207C6H11O4UPZ ! .o/o/ch(/ch2/o/oh)/ch//ch/ch2/ch3 R208C6H11O2UZ ! .o/o/ch2/ch2/ch//ch/ch2/ch3 R209C6H11O2PV ! .c(/ch2/ch3)//ch/ch2/ch2/o/oh R210C6H11O4UPZ ! .o/o/ch(/ch3)/ch2/ch//ch/ch2/o/oh R211C6H11O4UPZ ! .o/o/ch2/ch2/ch2/ch//ch/ch2/o/oh R212C6H11O4UPZ ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch//ch2 R213C6H11O4UPZ ! .o/o/ch2/ch(/o/oh)/ch2/ch2/ch//ch2 R214C6H11O4UPZ ! .o/o/ch(/ch(/o/oh)/ch3)/ch2/ch//ch2 R215C6H11O4UPZ ! .o/o/ch(/ch//ch2)/ch2/ch(/o/oh)/ch3 R216C6H11O4UPZ ! .o/o/ch2/ch//ch/ch2/ch(/o/oh)/ch3 R217C6H11O2PV ! .c(//ch/ch3)/ch2/ch(/o/oh)/ch3 R218C3H7O2P ! .ch2/ch(/o/oh)/ch3 R219C5H9O3KP ! .c(//o)/ch2/ch2/ch(/o/oh)/ch3 R220C6H11O2PZ ! .c(/o/oh)(/ch3)/ch2/ch//ch/ch3 R221C6H11O2PZ ! .ch2/ch(/o/oh)/ch2/ch//ch/ch3 R222C6H11O2PX ! .ch(/ch(/o/oh)/ch3)/ch//ch/ch3 R223C6H11O2PV ! .c(/ch3)//ch/ch2/ch(/o/oh)/ch3 R224C6H11O2UZ ! .o/o/ch(/ch3)/ch//ch/ch2/ch3 R225C6H11V ! .c(/ch2/ch3)//ch/ch2/ch3 R226C4H7O2PV ! .c(/ch3)//ch/ch2/o/oh R227C3H5O4UPZ ! .o/o/ch2/c(/o/oh)//ch2 R228C3H5O2UZ ! .o/o/c(//ch2)/ch3 R229C3H5O2PV ! .ch//c(/o/oh)/ch3 R230C6H11O4UPZ ! .o/o/ch(/ch3)/ch2/ch//c(/o/oh)/ch3 R231C6H11O4UPZ ! .o/o/ch2/ch2/ch2/ch//c(/o/oh)/ch3 R232C6H11O2PX ! .ch(/ch2/ch3)/ch//c(/o/oh)/ch3 R233C4H7O4UPZ ! .o/o/ch(/ch3)/c(/o/oh)//ch2 R234C4H7O4UPZ ! .o/o/ch2/c(/o/oh)//ch/ch3 R235C4H7O2UZ ! .o/o/c(/ch3)//ch/ch3 R236C4H7O2PV ! .c(/ch3)//c(/o/oh)/ch3 R237C4H7O4UPZ ! .o/o/c(/o/oh)(/ch3)/ch//ch2 R238C4H7O4UPZ ! .o/o/ch2/ch//c(/o/oh)/ch3 R239C4H7O4UPZ ! .o/o/ch(/ch3)/ch//ch/o/oh R240C4H7O4UPZ ! .o/o/ch(/o/oh)/ch//ch/ch3 R241C6H11O2PX ! .c(/o/oh)(/ch2/ch3)/ch//ch/ch3 R242C6H11O2PV ! .c(/ch3)//ch/ch(/o/oh)/ch2/ch3 R243C6H11O4UPZ ! .o/o/ch(/ch3)/ch(/o/oh)/ch//ch/ch3 R244C6H11O4UPZ ! .o/o/ch2/ch2/ch(/o/oh)/ch//ch/ch3 R245C6H11O4UPZ ! .o/o/ch(/ch2/ch2/o/oh)/ch//ch/ch3 R246C6H11O4UPZ ! .o/o/ch(/ch3)/ch//ch/ch2/ch2/o/oh R247C6H11O2PV ! .c(/ch2/ch2/o/oh)//ch/ch2/ch3 R248C3H5O2UZ ! .o/o/ch//ch/ch3 R249C6H11O2PZ ! .ch(/o/oh)/ch2/ch//ch/ch2/ch3 R250C6H11Z ! .ch2/ch2/ch//ch/ch2/ch3 R251C6H11O2PZ ! .ch2/ch2/ch//ch/ch2/ch2/o/oh R252C4H7O3KP ! .c(//o)/ch2/ch(/o/oh)/ch3 R253C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3 R254C3H7O2U ! .o/o/ch(/ch3)2 R255C6H11O4UPZ ! .o/o/c(/o/oh)(/ch3)/ch2/ch//ch/ch3 R256C6H11O4UPZ ! .o/o/ch2/ch(/o/oh)/ch2/ch//ch/ch3 R257C6H11O4UPZ ! .o/o/ch(/ch(/o/oh)/ch3)/ch//ch/ch3 R258C6H11O4UPZ ! .o/o/ch(/ch3)/ch//ch/ch(/o/oh)/ch3 R259C6H11O2PV ! .c(/ch(/o/oh)/ch3)//ch/ch2/ch3 R260C6H11O2PZ ! .ch2/ch(/o/oh)/ch//ch/ch2/ch3 R261C6H11O2PV ! .c(/ch2/ch3)//ch/ch(/o/oh)/ch3 R262C3H5V ! .c(//ch2)/ch3 R263C6H11O4UPZ ! .o/o/ch(/ch2/ch3)/ch//c(/o/oh)/ch3 R264C6H11O4UPZ ! .o/o/c(/o/oh)(/ch3)/ch//ch/ch2/ch3 R265C6H11O4UPZ ! .o/o/c(/o/oh)(/ch2/ch3)/ch//ch/ch3 R266C6H11O4UPZ ! .o/o/ch(/ch3)/ch//c(/o/oh)/ch2/ch3 R267C3H5O2PV ! .c(/ch3)//ch/o/oh R268C6H11O4UPZ ! .o/o/ch(/o/oh)/ch2/ch//ch/ch2/ch3 R269C6H11O4UPZ ! .o/o/ch2/ch2/ch//ch/ch2/ch2/o/oh R270C3H7O2P ! .c(/o/oh)(/ch3)2 R271C3H7 ! .ch(/ch3)2 R272C6H11O2PZ ! .ch2/ch2/ch//ch/ch(/o/oh)/ch3 R273C6H11O4UPZ ! .o/o/ch2/ch(/o/oh)/ch//ch/ch2/ch3 R274C3H7O4UP ! .o/o/c(/o/oh)(/ch3)2 R275C6H11O4UPZ ! .o/o/ch2/ch2/ch//ch/ch(/o/oh)/ch3 !Cyclic free radicals: RC1C6H11#6 ! c(#1)h2/ch2/ch2/ch2/ch2/c(.)h/1 RC2C6H11O2#6U ! c(#1)h(/o/o(.))/ch2/ch2/ch2/ch2/ch2/1 RC3C6H11O2#6P ! c(.)(#1)(/o/oh)/ch2/ch2/ch2/ch2/ch2/1 RC4C6H11O2#6P ! c(#1)h(/o/oh)/ch2/ch2/ch2/ch2/c(.)h/1 RC5C6H11O2#6P ! c(#1)h(/o/oh)/ch2/ch2/ch2/c(.)h/ch2/1 ! define the below RC9C6H11O2#6P ! c(#1)h(/o/oh)/ch2/ch2/c(.)h/ch2/ch2/1 RC6C6H11O4#6UP ! c(#1)(/o/o(.))(/o/oh)/ch2/ch2/ch2/ch2/ch2/1 RC7C6H11O4#6UP ! c(#1)h(/o/oh)/ch(/o/o(.))/ch2/ch2/ch2/ch2/1 RC8C6H11O4#6UP ! c(#1)h(/o/oh)/ch2/ch(/o/o(.))/ch2/ch2/ch2/1 RCDC6H11O4#6UP !Benzenic free radicals: ! lumped Free radicals : RC6H9OZ RC4H5OZ RC6H9O3Z RC4H5O3Z ! lumped Cyclic free radicals : N2 HE AR !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! additional species to be integrated into EXGAS !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H10#6O#3 !1,2-epoxycyclohexane C6H10#6O#5 !1,4-epoxycyclohexane C6H10OAZ !5-hexenal RC6H9#6OK ROC6H11#6 RC6H11O#6 !cyclohexene fuel radicals RC1C6H9#6Z RC2C6H9#6Y RC3C6H9#6V ! RC6H9ZX RC6H9ZY ! Mecanisme des C6H8#6 C6H8#6-13 !1,3-cyclohexadiene C6H8#6-14 !1,4-cyclohexadiene RC6H7#6 !C6H8#6-13 fuel radical !MECHANISM OF BENZENE C6H6# C4H4O C5H4O# C5H5OH# C6H5OH# OC6H4O toluene C6H5#C2H etC6H5 styrene C6H5C3H3 C6H5CHO biphenyl C5H3O# C5H5O# C5H4OH# C6H5O# C6H5O2 C6H4OH# OC6H4OH C6H5# sC3H5 ! !R37C3H5Y nC4H5 iC4H5 lC6H7 lC6H5 lC6H4 C3H3 ! C4H4 ! C4H6(12) ! 1,2-butadiene aC3H4 ! allene pC3H4 ! propyne C3H2 iC4H8Y iC4H7 ! C5H8#5 C5H6#5 R1C5H7#5Z R2C5H7#5Y RC5H5#5 C6H9#OOHZ C6H8O#6KZ R2C6H9OZ END THERMO ALL 300.000 1000.000 5000.000 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1014.00 1 5.4773972E+00 0.26651844E-02-0.69380576E-06 0.91391290E-10-0.49374605E-14 2 -1.8283678E+04 -4.3962604E+00 0.25265224E+01 0.11391788E-01-0.89037285E-05 3 0.24531213E-08 0.71861218E-13-0.17565287E+05 0.10559545E+02 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1015.00 1 1.6080833E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.0063071E+04 1.0071469E+01 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.4432197E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.41114E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.2627246E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.5878233E+04 6.7000162E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1005.00 1 4.1987614E+00 0.34902790E-02-0.14128319E-05 0.25480168E-09-0.17105678E-13 2 -4.8815925E+04 5.6029915E-01 0.22576122E+01 0.95094619E-02-0.73198071E-05 3 0.20577067E-08 0.10320530E-13-0.48371590E+05 0.10295759E+02 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.3680096E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.8426159E+04 -6.0734210E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2T C 2H 2O 0 G 0300.00 5000.00 1000.00 1 4.4367751E+00 0.05376039e-01-0.01912817e-04 0.03286379e-08-0.02156710e-12 2 2.5667661E+04 -2.8003706E+00 0.02013562e+02 0.01519045e+00-0.01616319e-03 3 0.09078992e-07-0.01912746e-10 0.02612444e+06 0.08805378e+02 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1090.00 1 3.1468116E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.7249923E+03 2.0362721E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1250.00 1 3.1208877E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.0989168E+04 2.0203765E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.2598129E+00 0.13486034E-01-0.49183418E-05 0.82515045E-09-0.52694343E-13 2 -2.2171378E+04 2.9348453E+00 0.26969113E+01 0.12334284E-01 0.56746453E-05 3 -0.10870704E-07 0.37648248E-11-0.21403137E+05 0.12530482E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.6164565E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.1041093E+04 -3.5594338E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.8514770E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.3452357E+04 -1.7367763E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.8670144E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.3975652E+04 -9.6455347E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! Ajout produits en C2+ !C3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 ! .54693928E+01 .12151568E-01 -.43443515E-05 .71433565E-09 -.44747395E-13 2 ! .19852377E+05 -.54474335E+01 .22271647E+01 .19307628E-01 -.70081351E-05 3 !-.27282026E-08 .21393857E-11 .20828311E+05 .11726395E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 4.9872200E+00 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -2.5513286E+02 -2.3657628E+00 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 5.4507891E+00 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -1.5616278E+04 -6.1404564E+00 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 9.2846956E+00 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -4.6494723E+03 -2.4153237E+01 -0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 7.6947069E+00 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -1.9406615E+04 -1.6133800E+01 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHOZ 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 .12311886E+02 .12961588E-01 -.61774654E-05 .12501405E-08 -.91169971E-13 2 -.15218951E+05 -.42303177E+02 .93137437E+00 .35574418E-01 -.33347264E-04 3 .28398034E-07 -.11395644E-10 -.10614329E+05 .21059492E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 6.9979400E+00 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -2.5678625E+04 -9.4601872E+00 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 7.1550134E+00 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -3.4674319E+04 -9.4533205E+00 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 5.9760363E+00 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -2.9341093E+04 -5.3765272E+00 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.7691955E+00 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -3.2998668E+04 -1.7683408E+01 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 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C6H8#6-13 C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.14348906E+02 0.22355305E-01-0.78442017E-05 0.12768860E-08-0.79641792E-13 2 0.65331211E+04-0.55479118E+02-0.19681283E+01 0.64869180E-01-0.42724627E-04 3 0.86322496E-08 0.12262384E-11 0.11120009E+05 0.29383038E+02 4 C6H8#6-14 C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.13758581E+02 0.22514623E-01-0.78106050E-05 0.12614226E-08-0.78257672E-13 2 0.66658203E+04-0.49768173E+02-0.18172704E+01 0.60129013E-01-0.35855297E-04 3 0.57507745E-08 0.14162408E-11 0.11361468E+05 0.32363884E+02 4 RC6H7#6 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16160069E+02 0.16076842E-01-0.46392893E-05 0.65612432E-09-0.37083770E-13 2 0.18594037E+05-0.63074673E+02-0.11001967E+01 0.60652319E-01-0.41787876E-04 3 0.99168647E-08 0.52658436E-12 0.23521510E+05 0.26926006E+02 4 C6H6# C 6H 6O 0 G 0300.00 5000.00 1000.00 1 0.87855539E+01 0.24007780E-01-0.89817968E-05 0.15290967E-08-0.98381555E-13 2 0.52728438E+04-0.27027435E+02-0.46098137E+01 0.58742289E-01-0.36557733E-04 3 0.59800462E-08 0.16549968E-11 0.90295186E+04 0.42635956E+02 4 C6H5# C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.10562999E+02 0.17326031E-01-0.53726535E-05 0.80094376E-09-0.46991735E-13 2 0.35612875E+05-0.33390987E+02-0.35054851E+01 0.51216062E-01-0.28497903E-04 3 0.13292909E-08 0.27157382E-11 0.39760125E+05 0.40596451E+02 4 ! !MECHANISM OF BENZENE C4H4O 0C 4H 4O 1G 0300.00 5000.00 1000.00 1 1.36386386E+01 6.89022360E-03-1.03436771E-06 0.00000E+00 0.00000E+00 2 -3.45021873E+04-4.36919417E+01 4.05255258E+00 2.05688699E-02 2.14189191E-05 3 -4.94497422E-08 2.29044834E-11-1.31226264E+04 6.23872791E+00 4 C5H4O# 0C 5H 4O 1 G 0300.00 5000.00 1000.00 1 1.47720000E+01 8.59433333E-03-1.39533333E-06 0.00000E+00 0.00000E+00 2 1.83525352E+03-5.33783424E+01-4.00879600E+00 0.60674250E-01-5.52271933E-05 3 2.48997029E-08-4.36698246E-12 5.54730158E+03 4.02769996E+01 4 C5H5OH# 0C 5H 6O 1 G 0300.00 5000.00 1000.00 1 1.62967968E+01 1.06748415E-02-1.59125793E-06 0.00000E+00 0.00000E+00 2 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0.28934540E-01-0.10644716E-04 0.17906390E-08-0.11423150E-12 2 -0.34422266E+03-0.41137535E+02-0.48577561E+01 0.70124537E-01-0.43211745E-04 3 0.92291188E-08 0.55434552E-12 0.46851802E+04 0.47097549E+02 4 C6H5#C2H C 8H 6O 0 G 0300.00 5000.00 1000.00 1 0.12258185E+02 0.27216924E-01-0.10409091E-04 0.18004911E-08-0.11718595E-12 2 0.32418647E+05-0.39125702E+02-0.31247649E+01 0.70376232E-01-0.47815116E-04 3 0.96082839E-08 0.16667345E-11 0.35400140E+05 0.37239438E+02 4 etC6H5 0C 8H 10O 0G 0300.00 5000.00 1000.00 1 0.15652943E+02 0.31103252E-01-0.10768533E-04 0.17365137E-08-0.10760791E-12 2 -0.42719316E+04-0.59025787E+02-0.44416370E+01 0.80284387E-01-0.48162310E-04 3 0.81840819E-08 0.17228618E-11 0.17186896E+04 0.46691605E+02 4 styrene 0C 8H 8O 0G 0300.00 5000.00 1000.00 1 0.14527099E+02 0.28132908E-01-0.10051117E-04 0.16562113E-08-0.10413746E-12 2 0.10674016E+05-0.52857262E+02-0.36050019E+01 0.74985504E-01-0.48912687E-04 3 0.10911444E-07 0.75314467E-12 0.15848407E+05 0.41673645E+02 4 C6H5C3H3 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2.03939516E+04 4.36794452E+01 4 C5H4OH# 0C 5H 5O 1 G 0300.00 5000.00 1000.00 1 1.73527456E+01 7.58919635E-03-1.01337052E-06 0.00000E+00 0.00000E+00 2 2.45880341E+03-6.39997216E+01-1.04398319E+00 4.67863680E-02-7.51753376E-06 3 -3.69241000E-08 2.26277976E-11 6.32013214E+03 2.96973060E+01 4 C6H5O# C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13414198E+02 0.16568124E-01-0.49319242E-05 0.71277612E-09-0.40864390E-13 2 -0.22550586E+03-0.46381676E+02-0.33557405E+01 0.61883949E-01-0.43446184E-04 3 0.92753298E-08 0.13507817E-11 0.43056396E+04 0.40200157E+02 4 C6H4OH# 0C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13779563E+02 0.16367508E-01-0.48971697E-05 0.71227574E-09-0.41120438E-13 2 0.11955674E+05-0.47630394E+02-0.19387069E+01 0.56718133E-01-0.35267523E-04 3 0.36526806E-08 0.27459495E-11 0.16329568E+05 0.34105225E+02 4 C6H5O2 0C 6H 5O 2G 0300.00 5000.00 1000.00 1 1.07410605E+01 2.54907970E-02-9.14497104E-06 1.18857745E-09 0.00000E+00 2 1.08933309E+04-2.74475670E+01 3.38459938E+01-1.59878692E-01 4.59395807E-04 3 -4.73572629E-07 1.68468973E-10 1.48704195E+04-1.20786752E+02 4 OC6H4OH 0C 6H 5O 2 G 0300.00 5000.00 1000.00 1 -0.28680062E+01 0.48046511E-01-0.20213529E-04 0.37413366E-08-0.25561183E-12 2 -0.14314042E+05 0.47972626E+02-0.32664216E+01 0.72835639E-01-0.57968322E-04 3 0.14403440E-07 0.23487022E-11-0.16911648E+05 0.40607937E+02 4 sC3H5 H 5C 3 0 0G 300.00 4000.00 1000.00 1 0.78482885E+01 0.95748352E-02-0.23817731E-05 0.30328015E-09-0.16003082E-13 2 0.28245344E+05-0.16577957E+02 0.37793621E+00 0.30234547E-01-0.27463551E-04 3 0.17104586E-07-0.49195583E-11 0.30526816E+05 0.22532042E+02 4 ! !R37C3H5Y C 3H 5O 0 G 0300.00 5000.00 1000.00 1 ! 7.00547E+00 1.19577E-02 -3.39297E-06 4.71139E-10 -2.61334E-14 2 ! 1.72524E+04 -1.38148E+01 -6.49541E-01 3.35109E-02 -2.65086E-05 3 ! 1.20219E-08 -2.36108E-12 1.94154E+04 2.58023E+01 4 iC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 9.05000000E+00 1.29567000E-02-3.72000000E-06 3.33333333E-10-0.00000000E+00 2 0.34153009E+05-0.20803606E+02 4.12679000E-01 3.52968000E-02-2.27193000E-05 3 5.62976000E-09 0.00000000E+00 0.35892140E+05 0.22543554E+02 4 nC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.87693729E+01 0.12676305E-01-0.35977159E-05 0.50347698E-09-0.28290782E-13 2 0.38532445E+05-0.19949425E+02-0.11109806E+01 0.46597324E-01-0.45865116E-04 3 0.23767367E-07-0.50623750E-11 0.40732270E+05 0.29018211E+02 4 lC6H5 C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15886463E+02 0.10358742E-01-0.26210487E-05 0.33680408E-09-0.17818234E-13 2 0.64264773E+05-0.56288445E+02-0.65283889E+00 0.60272861E-01-0.56178018E-04 3 0.24491065E-07-0.39886753E-11 0.68454945E+05 0.27766666E+02 4 lC6H7 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16082298E+02 0.14652845E-01-0.39246302E-05 0.52668248E-09-0.28757744E-13 2 0.42251578E+05-0.57395111E+02-0.18988532E+01 0.69014795E-01-0.62372797E-04 3 0.26989447E-07-0.44227855E-11 0.46797590E+05 0.33954002E+02 4 lC6H4 C 6H 4O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 C3H3 C 3H 3O 0 G 0300.00 5000.00 1000.00 1 0.78096647E+01 0.56143333E-02-0.12791088E-05 0.15269974E-09-0.77161059E-14 2 0.38026500E+05-0.16579403E+02 0.19126261E+01 0.23730382E-01-0.23743514E-04 3 0.13903455E-07-0.35110623E-11 0.39616629E+05 0.13564302E+02 4 ! RC6H11O#6 C 6H 11O 1 G 0300.00 5000.00 1000.00 1 0.16145977E+02 0.32662604E-01-0.11143473E-04 0.17757597E-08-0.10899197E-12 2 -0.17303688E+05-0.69061310E+02-0.74839983E+01 0.88771552E-01-0.57175916E-04 3 0.16925179E-07-0.17326667E-11-0.98466562E+04 0.56432175E+02 4 ! C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 0.63549404E+01 0.15122039E-01-0.57226539E-05 0.98267505E-09-0.63638168E-13 2 0.33896547E+05-0.74671631E+01 0.15192467E+01 0.29964752E-01-0.19455949E-04 3 0.39837320E-08 0.64256348E-12 0.34997141E+05 0.16783657E+02 4 ! C4H6(12) 0C 4H 6 G 0300.00 5000.00 1000.00 1 .88417616E+01 .15843917E-01 -.53288832E-05 .83887475E-09 -.50956042E-13 2 .15358018E+05 -.21569241E+02 .13161099E+01 .32781690E-01 -.17367984E-04 3 .31549054E-08 .24441525E-12 .17789736E+05 .18652039E+02 4 aC3H4 C 3H 4O 0 G 0300.00 5000.00 1000.00 1 3.59892E+00 1.55848E-02 -6.08395E-06 1.06612E-09 -6.99451E-14 2 2.13571E+04 4.33746E+00 1.68397E+00 1.99118E-02 -3.50524E-06 3 -8.91297E-09 4.90637E-12 2.17485E+04 1.40314E+01 4 pC3H4 C 3H 4O 0 G 0300.00 5000.00 1000.00 1 3.61575E+00 1.52556E-02 -5.86875E-06 1.01768E-09 -6.62643E-14 2 2.05903E+04 4.91889E+00 2.37186E+00 1.81987E-02 -4.02551E-06 3 -6.08428E-09 3.48171E-12 2.08141E+04 1.11270E+01 4 C3H2 0H 2C 3 0 0G 0150.00 4000.00 1000.00 1 7.67098100E+00 2.74874900E-03-4.37094300E-07-6.45559900E-11 1.66388700E-14 2 6.25972200E+04-1.23689000E+01 3.16671400E+00 2.48257200E-02-4.59163700E-05 3 4.26801900E-08-1.48215200E-11 6.35042100E+04 8.86944600E+00 4 iC4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.1023354E+02 0.1841231E-01 -0.59174949E-05 0.9051230E-09 -0.54064721E-13 2 -0.6996591E+04 -0.3079703E+02 0.87209290E+00 0.3834953E-01 -0.18825667E-04 3 0.2737372E-08 0.4339873E-12 -0.38566992E+04 0.1965368E+02 4 iC4H7 C 4H 7O 0 G 0300.00 5000.00 1000.00 1 .11759228E+02 .13549635E-01 -.35852806E-05 .47239779E-09 -.25222505E-13 2 .89615527E+04 -.37862537E+02 .29105818E+00 .40609065E-01 -.27449156E-04 3 .11065969E-07 -.23460866E-11 .12670413E+05 .23278307E+02 4 C5H8#5 C 5H 8 0 0G 300.000 5000.000 1398.000 1 1.27525879e+01 2.01602949e-02-6.86564327e-06 1.06303695e-09-6.15663048e-14 2 -3.09810152e+03-4.85501459e+01-5.44615258e+00 6.33154620e-02-4.59351514e-05 3 1.71229729e-08-2.58907474e-12 3.11839629e+03 4.88944865e+01 4 C5H6#5 C 5H 6 G 300.00 5000.00 1000.00 1 .968996604E+01 .183826200E-01-.626488420E-05 .939337720E-09-.508770810E-13 2 .110211212E+05-.312300997E+02-.319673900E+01 .408136100E-01 .681650480E-06 3 -.313745900E-07 .157722310E-10 .152906800E+05 .386993800E+02 4 R1C5H7#5Z C 5H 7O 0 G 0300.00 5000.00 1000.00 1 1.26641E+01 2.65164E-02 -8.65527E-06 1.33258E-09 -7.96315E-14 2 1.67861E+04 -4.44998E+01 -5.31626E+00 7.13256E-02 -3.95134E-05 3 -4.40608E-10 5.72503E-12 2.19303E+04 4.94639E+01 4 R2C5H7#5Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13230055E+02 0.25476102E-01-0.82115375E-05 0.12589454E-08-0.75337733E-13 2 0.86126428E+04-0.47774246E+02-0.56114020E+01 0.73584810E-01-0.48274313E-04 3 0.11749711E-07 0.21426784E-12 0.14073709E+05 0.50731293E+02 4 RC5H5#5 C 5H 5 G 300.00 5000.00 1000.00 1 .968996604E+01 .183826200E-01-.626488420E-05 .939337720E-09-.508770810E-13 2 .256233512E+05-.312300997E+02-.319673900E+01 .408136100E-01 .681650480E-06 3 -.313745900E-07 .157722310E-10 .298929100E+05 .386993800E+02 4 RCDC6H11O4#6UP C 6H 11O 4 G 0300.00 5000.00 1000.00 1 0.25848804E+02 0.28416572E-01-0.88782972E-05 0.13331760E-08-0.78744709E-13 2 -0.33762504E+05-0.10783014E+03-0.36953681E+01 0.99775374E-01-0.60145630E-04 3 0.59578018E-08 0.47510208E-11-0.24930730E+05 0.47779667E+02 4 C6H9#OOHZ C 6H 10O 2 G 0300.00 5000.00 1000.00 1 0.19768095E+02 0.26278792E-01-0.87629505E-05 0.13738717E-08-0.83369082E-13 2 -0.21446949E+05-0.77619331E+02-0.38509231E+01 0.85363194E-01-0.55158271E-04 3 0.10409193E-07 0.17852342E-11-0.14537576E+05 0.46169395E+02 4 C6H8O#6KZ C 6H 8O 1 G 0300.00 5000.00 1000.00 1 0.19768095E+02 0.26278792E-01-0.87629505E-05 0.13738717E-08-0.83369082E-13 2 -0.21446949E+05-0.77619331E+02-0.38509231E+01 0.85363194E-01-0.55158271E-04 3 0.10409193E-07 0.17852342E-11-0.14537576E+05 0.46169395E+02 4 R2C6H9OZ 4/25/ 6 C 6H 9O 1 0G 300.000 5000.000 1371.000 41 1.82743378e+01 2.08902400e-02-7.01791204e-06 1.07770371e-09-6.20902691e-14 2 -1.28424612e+02-6.29645134e+01 2.54246274e+00 5.23409541e-02-2.84010485e-05 3 6.30416404e-09-2.49765669e-13 5.81545356e+03 2.33251110e+01 4 END REACTIONS ! 1344 reactions ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! unimolecular initiations : C6H12#6=>R1H+RC1C6H11#6 3.0E+0015 0.000 98698.8 ! UI 1 KB ! bimolecular initiations : C6H12#6+O2=>RC1C6H11#6+R3OOH 1.2E+0014 0.000 50649.2 ! BI 2 CW ! additions : ! additions with oxygen: R19C3H7+O2=R26C3H7O2U 9.0E+0018 -2.500 0.0 ! ADO 3 CN R20C4H9+O2=R27C4H9O2U 9.0E+0018 -2.500 0.0 ! ADO 4 CN R28C4H9+O2=R37C4H9O2U 1.7E+0019 -2.500 0.0 ! ADO 5 CN R29C6H11Z+O2=R38C6H11O2UZ 9.0E+0018 -2.500 0.0 ! ADO 6 CN R30C3H7O2P+O2=R44C3H7O4UP 1.0E+0019 -2.500 0.0 ! ADO 7 CN R31C3H7O2P+O2=R45C3H7O4UP 1.7E+0019 -2.500 0.0 ! ADO 8 CN R32C3H7O2P+O2=R46C3H7O4UP 9.0E+0018 -2.500 0.0 ! ADO 9 CN R33C4H9O2P+O2=R47C4H9O4UP 1.0E+0019 -2.500 0.0 ! ADO 10 CN R34C4H9O2P+O2=R48C4H9O4UP 1.8E+0019 -2.500 0.0 ! ADO 11 CN R35C4H9O2P+O2=R49C4H9O4UP 1.7E+0019 -2.500 0.0 ! ADO 12 CN R36C4H9O2P+O2=R50C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 13 CN R39C6H11Z+O2=R64C6H11O2UZ 1.8E+0019 -2.500 0.0 ! ADO 14 CN R40C6H11X+O2=R65C6H11O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 15 CN R40C6H11X+O2=R66C6H11O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 16 CN R43C4H7Z+O2=R70C4H7O2UZ 9.0E+0018 -2.500 0.0 ! ADO 17 CN R51C4H9O2P+O2=R73C4H9O4UP 1.8E+0019 -2.500 0.0 ! ADO 18 CN R52C4H9O2P+O2=R74C4H9O4UP 1.5E+0018 -2.500 0.0 ! ADO 19 CN R53C4H9O2P+O2=R75C4H9O4UP 9.5E+0018 -2.500 0.0 ! ADO 20 CN R54C4H9O2P+O2=R76C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 21 CN R55C6H11O2PZ+O2=R77C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 22 CN R56C6H11O2PZ+O2=R83C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 23 CN R57C6H11O2PZ+O2=R89C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 24 CN R58C6H11O2PZ+O2=R95C6H11O4UPZ 1.0E+0019 -2.500 0.0 ! ADO 25 CN R59C6H11O2PZ+O2=R97C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 26 CN R60C6H11O2PZ+O2=R103C6H11O4UPZ 1.8E+0019 -2.500 0.0 ! ADO 27 CN R61C6H11O2PZ+O2=R105C6H11O4UPZ 1.8E+0019 -2.500 0.0 ! ADO 28 CN R62C6H11O2PX+O2=R106C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 29 CN R62C6H11O2PX+O2=R107C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 30 CN R67C6H11Z+O2=R114C6H11O2UZ 1.7E+0019 -2.500 0.0 ! ADO 31 CN R78C6H11O2PZ+O2=R123C6H11O4UPZ 1.8E+0019 -2.500 0.0 ! ADO 32 CN R79C6H11O2PX+O2=R124C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 33 CN R79C6H11O2PX+O2=R125C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 34 CN R82C4H7O2PZ+O2=R129C4H7O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 35 CN R84C6H11O2PZ+O2=R132C6H11O4UPZ 1.0E+0019 -2.500 0.0 ! ADO 36 CN R85C6H11O2PX+O2=R133C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 37 CN R85C6H11O2PX+O2=R134C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 38 CN R88C4H7O2PZ+O2=R136C4H7O4UPZ 1.5E+0018 -2.500 0.0 ! ADO 39 CN R90C6H11O2PZ+O2=R140C6H11O4UPZ 1.8E+0019 -2.500 0.0 ! ADO 40 CN R91C6H11O2PX+O2=R141C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 41 CN R91C6H11O2PX+O2=R142C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 42 CN R94C4H7O2PZ+O2=R146C4H7O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 43 CN R98C6H11O2PZ+O2=R149C6H11O4UPZ 1.9E+0019 -2.500 0.0 ! ADO 44 CN R99C6H11O2PX+O2=R150C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 45 CN R99C6H11O2PX+O2=R151C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 46 CN R102C4H7O2PZ+O2=R154C4H7O4UPZ 1.0E+0019 -2.500 0.0 ! ADO 47 CN R104C3H5Y+O2=R155C3H5O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 48 CN R110C6H11O2PZ+O2=R161C6H11O4UPZ 9.5E+0018 -2.500 0.0 ! ADO 49 CN R111C6H11O2PZ+O2=R162C6H11O4UPZ 1.7E+0019 -2.500 0.0 ! ADO 50 CN R115C6H11Z+O2=R174C6H11O2UZ 1.7E+0019 -2.500 0.0 ! ADO 51 CN R116C6H11Z+O2=R159C6H11O2UZ 9.0E+0018 -2.500 0.0 ! ADO 52 CN R118C4H7O2PX+O2=R177C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 53 CN R118C4H7O2PX+O2=R178C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 54 CN R122C4H7Y+O2=R137C4H7O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 55 CN R122C4H7Y+O2=R181C4H7O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 56 CN R126C6H11O2PZ+O2=R183C6H11O4UPZ 1.7E+0019 -2.500 0.0 ! ADO 57 CN R143C6H11O2PZ+O2=R190C6H11O4UPZ 1.7E+0019 -2.500 0.0 ! ADO 58 CN R157C6H11O2PZ+O2=R199C6H11O4UPZ 1.8E+0019 -2.500 0.0 ! ADO 59 CN R158C6H11O2PZ+O2=R201C6H11O4UPZ 1.0E+0019 -2.500 0.0 ! ADO 60 CN R163C3H5O2PX+O2=R203C3H5O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 61 CN R163C3H5O2PX+O2=R204C3H5O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 62 CN R164C6H11O2PX+O2=R206C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 63 CN R164C6H11O2PX+O2=R207C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 64 CN R165C6H11O2PZ+O2=R210C6H11O4UPZ 1.7E+0019 -2.500 0.0 ! ADO 65 CN R166C6H11O2PZ+O2=R211C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 66 CN R168C6H11O2PZ+O2=R212C6H11O4UPZ 1.8E+0019 -2.500 0.0 ! ADO 67 CN R169C6H11O2PZ+O2=R213C6H11O4UPZ 1.5E+0018 -2.500 0.0 ! ADO 68 CN R170C6H11O2PZ+O2=R214C6H11O4UPZ 1.0E+0019 -2.500 0.0 ! ADO 69 CN R171C6H11O2PX+O2=R215C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 70 CN R171C6H11O2PX+O2=R216C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 71 CN !R176C6H11X+O2=R193C6H11O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 72 CN !R176C6H11X+O2=R224C6H11O2UZ 1.2E+0010 0.000 -2300.0 ! ADO 73 CN R184C3H5O2PY+O2=R227C3H5O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 74 CN R185C6H11O2PZ+O2=R230C6H11O4UPZ 1.7E+0019 -2.500 0.0 ! ADO 75 CN R186C6H11O2PZ+O2=R231C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 76 CN R187C4H7O2PY+O2=R233C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 77 CN R187C4H7O2PY+O2=R234C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 78 CN R188C4H7O2PX+O2=R237C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 79 CN R188C4H7O2PX+O2=R238C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 80 CN R192C4H7O2PX+O2=R239C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 81 CN R192C4H7O2PX+O2=R240C4H7O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 82 CN R194C6H11O2PZ+O2=R243C6H11O4UPZ 9.5E+0018 -2.500 0.0 ! ADO 83 CN R195C6H11O2PZ+O2=R244C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 84 CN R202C6H11O2PX+O2=R245C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 85 CN R202C6H11O2PX+O2=R246C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 86 CN R218C3H7O2P+O2=R253C3H7O4UP 1.5E+0018 -2.500 0.0 ! ADO 87 CN R220C6H11O2PZ+O2=R255C6H11O4UPZ 1.8E+0019 -2.500 0.0 ! ADO 88 CN R221C6H11O2PZ+O2=R256C6H11O4UPZ 1.5E+0018 -2.500 0.0 ! ADO 89 CN R222C6H11O2PX+O2=R257C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 90 CN R222C6H11O2PX+O2=R258C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 91 CN R232C6H11O2PX+O2=R263C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 92 CN R232C6H11O2PX+O2=R264C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 93 CN R241C6H11O2PX+O2=R265C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 94 CN R241C6H11O2PX+O2=R266C6H11O4UPZ 1.2E+0010 0.000 -2300.0 ! ADO 95 CN R249C6H11O2PZ+O2=R268C6H11O4UPZ 1.0E+0019 -2.500 0.0 ! ADO 96 CN R250C6H11Z+O2=R208C6H11O2UZ 9.0E+0018 -2.500 0.0 ! ADO 97 CN R251C6H11O2PZ+O2=R269C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 98 CN R260C6H11O2PZ+O2=R273C6H11O4UPZ 1.5E+0018 -2.500 0.0 ! ADO 99 CN R270C3H7O2P+O2=R274C3H7O4UP 1.7E+0019 -2.500 0.0 ! ADO 100 CN R271C3H7+O2=R254C3H7O2U 1.6E+0019 -2.500 0.0 ! ADO 101 CN R272C6H11O2PZ+O2=R275C6H11O4UPZ 9.0E+0018 -2.500 0.0 ! ADO 102 CN !RC1C6H11#6+O2=RC2C6H11O2#6U 1.0E+0019 -2.500 0.0 ! ADO 103 CN RC1C6H11#6+O2=RC2C6H11O2#6U 1.8E+0019 -2.500 0.0 ! as in Buda RC3C6H11O2#6P+O2=RC6C6H11O4#6UP 1.8E+0019 -2.500 0.0 !RC4C6H11O2#6P+O2=RC7C6H11O4#6UP 1.1E+0019 -2.500 0.0 ! ADO 105 CN RC4C6H11O2#6P+O2=RC7C6H11O4#6UP 1.8E+0019 -2.500 0.0 RC5C6H11O2#6P+O2=RC8C6H11O4#6UP 1.8E+0019 -2.500 0.0 ! ADO 106 CN RC9C6H11O2#6P+O2=RCDC6H11O4#6UP 1.8E+0019 -2.500 0.0 ! isomerisations : R20C4H9=R28C4H9 3.3E+0009 1.000 37000.0 ! IS 107 KB R26C3H7O2U=R30C3H7O2P 1.9E+0010 1.000 38000.0 ! IS 108 KB R26C3H7O2U=R31C3H7O2P 3.3E+0009 1.000 32500.0 ! IS 109 KB R26C3H7O2U=R32C3H7O2P 8.6E+0008 1.000 28500.0 ! IS 110 KB R27C4H9O2U=R33C4H9O2P 1.9E+0010 1.000 38000.0 ! IS 111 KB R27C4H9O2U=R34C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 112 KB R27C4H9O2U=R35C4H9O2P 5.7E+0008 1.000 25500.0 ! IS 113 KB R27C4H9O2U=R36C4H9O2P 1.5E+0008 1.000 25000.0 ! IS 114 KB R29C6H11Z=R39C6H11Z 3.3E+0009 1.000 37000.0 ! IS 115 KB R29C6H11Z=R40C6H11X 5.7E+0008 1.000 12800.0 ! IS 116 KB R29C6H11Z=R41C6H11V 4.9E+0007 1.000 13800.0 ! IS 117 KB R29C6H11Z=R42C6H11V 9.9E+0007 1.000 20200.0 ! IS 118 KB ! Attention R30C3H7O2P=R32C3H7O2P 5.0E+0009 1.000 45500.0 ! IS 119 KB R33C4H9O2P=R35C4H9O2P 3.3E+0009 1.000 43000.0 ! IS 120 KB R33C4H9O2P=R36C4H9O2P 8.6E+0008 1.000 25800.0 ! IS 121 KB R34C4H9O2P=R36C4H9O2P 5.0E+0009 1.000 39500.0 ! IS 122 KB R37C4H9O2U=R51C4H9O2P 9.7E+0009 1.000 35000.0 ! IS 123 KB R37C4H9O2U=R52C4H9O2P 5.0E+0009 1.000 35500.0 ! IS 124 KB R37C4H9O2U=R53C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 125 KB R37C4H9O2U=R54C4H9O2P 8.6E+0008 1.000 28500.0 ! IS 126 KB R38C6H11O2UZ=R58C6H11O2PZ 1.9E+0010 1.000 38000.0 ! IS 127 KB R38C6H11O2UZ=R60C6H11O2PZ 3.3E+0009 1.000 32500.0 ! IS 128 KB R38C6H11O2UZ=R61C6H11O2PZ 5.7E+0008 1.000 25500.0 ! IS 129 KB R38C6H11O2UZ=R62C6H11O2PX 9.9E+0007 1.000 19500.0 ! IS 130 KB R38C6H11O2UZ=R63C6H11O2PV 8.5E+0006 1.000 25300.0 ! IS 131 KB R39C6H11Z=R41C6H11V 1.7E+0009 1.000 38800.0 ! IS 132 KB R39C6H11Z=R42C6H11V 3.3E+0009 1.000 20700.0 ! IS 133 KB ! Attention R40C6H11X=R42C6H11V 1.9E+0010 1.000 54600.0 ! IS 134 KB ! Attention R40C6H11X=R67C6H11Z 3.3E+0009 1.000 47000.0 ! IS 135 KB R40C6H11X=R68C6H11V 9.7E+0009 1.000 52600.0 ! IS 136 KB ! Attention R41C6H11V=R67C6H11Z 5.7E+0008 1.000 17300.0 ! IS 137 KB R42C6H11V=R67C6H11Z 5.7E+0008 1.000 12400.0 ! IS 138 KB ! Attention R43C4H7Z=R71C4H7V 1.7E+0009 1.000 38800.0 ! IS 139 KB R43C4H7Z=R72C4H7V 3.3E+0009 1.000 20700.0 ! IS 140 KB ! Attention R51C4H9O2P=R54C4H9O2P 5.0E+0009 1.000 45500.0 ! IS 141 KB R52C4H9O2P=R53C4H9O2P 3.3E+0009 1.000 37000.0 ! IS 142 KB R52C4H9O2P=R54C4H9O2P 8.6E+0008 1.000 19800.0 ! IS 143 KB R55C6H11O2PZ=R78C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 144 KB R55C6H11O2PZ=R79C6H11O2PX 5.7E+0008 1.000 12800.0 ! IS 145 KB R80C6H11O2UZ=R55C6H11O2PZ 2.5E+0007 1.000 22000.0 ! IS 146 KB R55C6H11O2PZ=R81C6H11O2PV 9.9E+0007 1.000 20200.0 ! IS 147 KB ! Attention R56C6H11O2PZ=R84C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 148 KB R56C6H11O2PZ=R85C6H11O2PX 2.9E+0008 1.000 9800.0 ! IS 149 KB R65C6H11O2UZ=R56C6H11O2PZ 1.5E+0008 1.000 23000.0 ! IS 150 KB R56C6H11O2PZ=R86C6H11O2PV 4.9E+0007 1.000 13800.0 ! IS 151 KB R56C6H11O2PZ=R87C6H11O2PV 9.9E+0007 1.000 20200.0 ! IS 152 KB ! Attention R57C6H11O2PZ=R90C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 153 KB R57C6H11O2PZ=R91C6H11O2PX 5.7E+0008 1.000 12800.0 ! IS 154 KB R57C6H11O2PZ=R92C6H11O2PV 4.9E+0007 1.000 13800.0 ! IS 155 KB R57C6H11O2PZ=R93C6H11O2PV 4.9E+0007 1.000 16200.0 ! IS 156 KB ! Attention R58C6H11O2PZ=R61C6H11O2PZ 3.3E+0009 1.000 43000.0 ! IS 157 KB R58C6H11O2PZ=R62C6H11O2PX 5.7E+0008 1.000 18800.0 ! IS 158 KB R58C6H11O2PZ=R63C6H11O2PV 4.9E+0007 1.000 19800.0 ! IS 159 KB R58C6H11O2PZ=R96C6H11O2PV 9.9E+0007 1.000 26200.0 ! IS 160 KB ! Attention R59C6H11O2PZ=R98C6H11O2PZ 1.7E+0009 1.000 33000.0 ! IS 161 KB R64C6H11O2UZ=R59C6H11O2PZ 8.6E+0008 1.000 26500.0 ! IS 162 KB R59C6H11O2PZ=R99C6H11O2PX 5.7E+0008 1.000 12800.0 ! IS 163 KB R59C6H11O2PZ=R100C6H11O2PV 4.9E+0007 1.000 13800.0 ! IS 164 KB R59C6H11O2PZ=R101C6H11O2PV 9.9E+0007 1.000 20200.0 ! IS 165 KB ! Attention R60C6H11O2PZ=R62C6H11O2PX 3.3E+0009 1.000 32500.0 ! IS 166 KB R60C6H11O2PZ=R63C6H11O2PV 2.9E+0008 1.000 19100.0 ! IS 167 KB R60C6H11O2PZ=R96C6H11O2PV 5.7E+0008 1.000 16200.0 ! IS 168 KB ! Attention R61C6H11O2PZ=R63C6H11O2PV 1.7E+0009 1.000 38800.0 ! IS 169 KB R61C6H11O2PZ=R96C6H11O2PV 3.3E+0009 1.000 20700.0 ! IS 170 KB ! Attention R62C6H11O2PX=R96C6H11O2PV 1.9E+0010 1.000 54600.0 ! IS 171 KB ! Attention R62C6H11O2PX=R108C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 172 KB ! Attention R64C6H11O2UZ=R98C6H11O2PZ 9.7E+0009 1.000 35000.0 ! IS 173 KB R64C6H11O2UZ=R110C6H11O2PZ 3.3E+0009 1.000 32500.0 ! IS 174 KB R64C6H11O2UZ=R99C6H11O2PX 3.3E+0009 1.000 30000.0 ! IS 175 KB R64C6H11O2UZ=R100C6H11O2PV 2.9E+0008 1.000 29800.0 ! IS 176 KB R64C6H11O2UZ=R101C6H11O2PV 5.7E+0008 1.000 27800.0 ! IS 177 KB ! Attention R65C6H11O2UZ=R85C6H11O2PX 9.7E+0009 1.000 33000.0 ! IS 178 KB R65C6H11O2UZ=R86C6H11O2PV 1.7E+0009 1.000 36800.0 ! IS 179 KB R65C6H11O2UZ=R87C6H11O2PV 3.3E+0009 1.000 33700.0 ! IS 180 KB ! Attention R65C6H11O2UZ=R84C6H11O2PZ 3.3E+0009 1.000 32500.0 ! IS 181 KB R65C6H11O2UZ=R111C6H11O2PZ 5.7E+0008 1.000 25500.0 ! IS 182 KB R66C6H11O2UZ=R91C6H11O2PX 1.9E+0010 1.000 35500.0 ! IS 183 KB R66C6H11O2UZ=R112C6H11O2PV 1.7E+0009 1.000 36800.0 ! IS 184 KB R66C6H11O2UZ=R113C6H11O2PV 1.7E+0009 1.000 31200.0 ! IS 185 KB ! Attention R68C6H11V=R115C6H11Z 3.3E+0009 1.000 37000.0 ! IS 186 KB R68C6H11V=R116C6H11Z 8.6E+0008 1.000 19800.0 ! IS 187 KB R70C4H7O2UZ=R102C4H7O2PZ 1.9E+0010 1.000 38000.0 ! IS 188 KB R70C4H7O2UZ=R118C4H7O2PX 3.3E+0009 1.000 30000.0 ! IS 189 KB R70C4H7O2UZ=R119C4H7O2PV 2.9E+0008 1.000 29800.0 ! IS 190 KB R70C4H7O2UZ=R120C4H7O2PV 5.7E+0008 1.000 27800.0 ! IS 191 KB ! Attention R72C4H7V=R122C4H7Y 1.9E+0010 1.000 36300.0 ! IS 192 KB ! Attention R80C6H11O2UZ=R78C6H11O2PZ 5.7E+0008 1.000 26500.0 ! IS 193 KB R78C6H11O2PZ=R81C6H11O2PV 3.3E+0009 1.000 20700.0 ! IS 194 KB ! Attention R80C6H11O2UZ=R79C6H11O2PX 3.3E+0009 1.000 33500.0 ! IS 195 KB R79C6H11O2PX=R81C6H11O2PV 1.9E+0010 1.000 54600.0 ! IS 196 KB ! Attention R79C6H11O2PX=R126C6H11O2PZ 3.3E+0009 1.000 47000.0 ! IS 197 KB R127C6H11O2UZ=R79C6H11O2PX 1.9E+0010 1.000 33500.0 ! IS 198 KB R79C6H11O2PX=R128C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 199 KB ! Attention R80C6H11O2UZ=R81C6H11O2PV 1.9E+0010 1.000 38900.0 ! IS 200 KB ! Attention R80C6H11O2UZ=R126C6H11O2PZ 9.9E+0007 1.000 22000.0 ! IS 201 KB R81C6H11O2PV=R126C6H11O2PZ 5.7E+0008 1.000 12400.0 ! IS 202 KB ! Attention R130C4H7O2UZ=R82C4H7O2PZ 8.6E+0008 1.000 26500.0 ! IS 203 KB R82C4H7O2PZ=R131C4H7O2PV 3.3E+0009 1.000 20700.0 ! IS 204 KB ! Attention R84C6H11O2PZ=R86C6H11O2PV 1.7E+0009 1.000 38800.0 ! IS 205 KB R84C6H11O2PZ=R87C6H11O2PV 3.3E+0009 1.000 20700.0 ! IS 206 KB ! Attention R85C6H11O2PX=R87C6H11O2PV 1.9E+0010 1.000 60600.0 ! IS 207 KB ! Attention R85C6H11O2PX=R111C6H11O2PZ 3.3E+0009 1.000 53000.0 ! IS 208 KB R86C6H11O2PV=R111C6H11O2PZ 5.7E+0008 1.000 17300.0 ! IS 209 KB R87C6H11O2PV=R111C6H11O2PZ 5.7E+0008 1.000 12400.0 ! IS 210 KB ! Attention R137C4H7O2UZ=R88C4H7O2PZ 5.0E+0009 1.000 33500.0 ! IS 211 KB R88C4H7O2PZ=R138C4H7O2PV 1.7E+0009 1.000 38800.0 ! IS 212 KB R88C4H7O2PZ=R139C4H7O2PV 3.3E+0009 1.000 20700.0 ! IS 213 KB ! Attention R90C6H11O2PZ=R92C6H11O2PV 1.7E+0009 1.000 38800.0 ! IS 214 KB R90C6H11O2PZ=R93C6H11O2PV 1.7E+0009 1.000 16700.0 ! IS 215 KB ! Attention R91C6H11O2PX=R93C6H11O2PV 9.7E+0009 1.000 50600.0 ! IS 216 KB ! Attention R91C6H11O2PX=R143C6H11O2PZ 3.3E+0009 1.000 47000.0 ! IS 217 KB R91C6H11O2PX=R113C6H11O2PV 9.7E+0009 1.000 58600.0 ! IS 218 KB ! Attention R144C6H11O2UZ=R92C6H11O2PV 9.7E+0009 1.000 33100.0 ! IS 219 KB ! Attention R92C6H11O2PV=R143C6H11O2PZ 5.7E+0008 1.000 17300.0 ! IS 220 KB R144C6H11O2UZ=R93C6H11O2PV 9.7E+0009 1.000 47000.0 ! IS 221 KB R93C6H11O2PV=R143C6H11O2PZ 5.7E+0008 1.000 18400.0 ! IS 222 KB ! Attention R94C4H7O2PZ=R147C4H7O2PV 1.7E+0009 1.000 38800.0 ! IS 223 KB R94C4H7O2PZ=R148C4H7O2PV 1.7E+0009 1.000 16700.0 ! IS 224 KB ! Attention R98C6H11O2PZ=R100C6H11O2PV 1.7E+0009 1.000 44800.0 ! IS 225 KB R98C6H11O2PZ=R101C6H11O2PV 3.3E+0009 1.000 26700.0 ! IS 226 KB ! Attention R99C6H11O2PX=R101C6H11O2PV 1.9E+0010 1.000 54600.0 ! IS 227 KB ! Attention R99C6H11O2PX=R110C6H11O2PZ 3.3E+0009 1.000 47000.0 ! IS 228 KB R99C6H11O2PX=R152C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 229 KB ! Attention R100C6H11O2PV=R110C6H11O2PZ 5.7E+0008 1.000 17300.0 ! IS 230 KB R101C6H11O2PV=R110C6H11O2PZ 5.7E+0008 1.000 12400.0 ! IS 231 KB ! Attention R102C4H7O2PZ=R119C4H7O2PV 1.7E+0009 1.000 44800.0 ! IS 232 KB R102C4H7O2PZ=R120C4H7O2PV 3.3E+0009 1.000 26700.0 ! IS 233 KB ! Attention R104C3H5Y=R156C3H5V 1.9E+0010 1.000 54600.0 ! IS 234 KB ! Attention R108C6H11O2PV=R157C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 235 KB R108C6H11O2PV=R158C6H11O2PZ 5.7E+0008 1.000 15300.0 ! IS 236 KB R159C6H11O2UZ=R108C6H11O2PV 4.9E+0007 1.000 23000.0 ! IS 237 KB R112C6H11O2PV=R164C6H11O2PX 1.9E+0010 1.000 36300.0 ! IS 238 KB ! Attention R112C6H11O2PV=R165C6H11O2PZ 3.3E+0009 1.000 16900.0 ! IS 239 KB ! Attention R112C6H11O2PV=R166C6H11O2PZ 8.6E+0008 1.000 14900.0 ! IS 240 KB ! Attention R113C6H11O2PV=R165C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 241 KB R113C6H11O2PV=R166C6H11O2PZ 8.6E+0008 1.000 19800.0 ! IS 242 KB R114C6H11O2UZ=R168C6H11O2PZ 9.7E+0009 1.000 35000.0 ! IS 243 KB R114C6H11O2UZ=R169C6H11O2PZ 5.0E+0009 1.000 35500.0 ! IS 244 KB R114C6H11O2UZ=R170C6H11O2PZ 3.3E+0009 1.000 32500.0 ! IS 245 KB R114C6H11O2UZ=R171C6H11O2PX 5.7E+0008 1.000 23000.0 ! IS 246 KB R114C6H11O2UZ=R172C6H11O2PV 4.9E+0007 1.000 26300.0 ! IS 247 KB R114C6H11O2UZ=R173C6H11O2PV 9.9E+0007 1.000 23800.0 ! IS 248 KB ! Attention R115C6H11Z=R175C6H11V 1.7E+0009 1.000 18700.0 ! IS 249 KB ! Attention R116C6H11Z=R176C6H11X 3.3E+0009 1.000 32500.0 ! IS 250 KB R116C6H11Z=R175C6H11V 2.9E+0008 1.000 14200.0 ! IS 251 KB ! Attention R118C4H7O2PX=R120C4H7O2PV 1.9E+0010 1.000 54600.0 ! IS 252 KB ! Attention R118C4H7O2PX=R179C4H7O2PV 9.7E+0009 1.000 52600.0 ! IS 253 KB ! Attention R122C4H7Y=R182C4H7V 9.7E+0009 1.000 52600.0 ! IS 254 KB ! Attention R127C6H11O2UZ=R128C6H11O2PV 9.7E+0009 1.000 36400.0 ! IS 255 KB ! Attention R128C6H11O2PV=R185C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 256 KB R128C6H11O2PV=R186C6H11O2PZ 8.6E+0008 1.000 19800.0 ! IS 257 KB R130C4H7O2UZ=R131C4H7O2PV 1.9E+0010 1.000 38900.0 ! IS 258 KB ! Attention R130C4H7O2UZ=R187C4H7O2PY 3.3E+0009 1.000 30000.0 ! IS 259 KB R131C4H7O2PV=R187C4H7O2PY 1.9E+0010 1.000 36300.0 ! IS 260 KB ! Attention R137C4H7O2UZ=R188C4H7O2PX 9.7E+0009 1.000 33000.0 ! IS 261 KB R137C4H7O2UZ=R138C4H7O2PV 1.7E+0009 1.000 36800.0 ! IS 262 KB R137C4H7O2UZ=R139C4H7O2PV 3.3E+0009 1.000 33700.0 ! IS 263 KB ! Attention R139C4H7O2PV=R188C4H7O2PX 9.7E+0009 1.000 33300.0 ! IS 264 KB ! Attention R191C4H7O2UZ=R147C4H7O2PV 9.7E+0009 1.000 33100.0 ! IS 265 KB ! Attention R191C4H7O2UZ=R148C4H7O2PV 9.7E+0009 1.000 47000.0 ! IS 266 KB R148C4H7O2PV=R192C4H7O2PX 1.9E+0010 1.000 42300.0 ! IS 267 KB ! Attention R193C6H11O2UZ=R152C6H11O2PV 1.7E+0009 1.000 33500.0 ! IS 268 KB R152C6H11O2PV=R194C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 269 KB R152C6H11O2PV=R195C6H11O2PZ 8.6E+0008 1.000 19800.0 ! IS 270 KB R155C3H5O2UZ=R163C3H5O2PX 1.9E+0010 1.000 35500.0 ! IS 271 KB R155C3H5O2UZ=R197C3H5O2PV 1.7E+0009 1.000 36800.0 ! IS 272 KB R155C3H5O2UZ=R198C3H5O2PV 3.3E+0009 1.000 33700.0 ! IS 273 KB ! Attention R159C6H11O2UZ=R157C6H11O2PZ 3.3E+0009 1.000 33500.0 ! IS 274 KB R157C6H11O2PZ=R200C6H11O2PV 1.7E+0009 1.000 18700.0 ! IS 275 KB ! Attention R159C6H11O2UZ=R158C6H11O2PZ 1.9E+0010 1.000 47000.0 ! IS 276 KB R158C6H11O2PZ=R202C6H11O2PX 3.3E+0009 1.000 38500.0 ! IS 277 KB R158C6H11O2PZ=R200C6H11O2PV 2.9E+0008 1.000 20200.0 ! IS 278 KB ! Attention R159C6H11O2UZ=R202C6H11O2PX 5.7E+0008 1.000 23000.0 ! IS 279 KB R159C6H11O2UZ=R200C6H11O2PV 4.9E+0007 1.000 21300.0 ! IS 280 KB ! Attention R163C3H5O2PX=R198C3H5O2PV 1.9E+0010 1.000 60600.0 ! IS 281 KB ! Attention R163C3H5O2PX=R205C3H5O2PV 9.7E+0009 1.000 50600.0 ! IS 282 KB ! Attention R164C6H11O2PX=R166C6H11O2PZ 8.6E+0008 1.000 49500.0 ! IS 283 KB R208C6H11O2UZ=R164C6H11O2PX 0.0E+0000 1.000 33500.0 ! IS 284 KB R164C6H11O2PX=R209C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 285 KB ! Attention R168C6H11O2PZ=R171C6H11O2PX 3.3E+0009 1.000 38500.0 ! IS 286 KB R168C6H11O2PZ=R172C6H11O2PV 2.9E+0008 1.000 25100.0 ! IS 287 KB R168C6H11O2PZ=R173C6H11O2PV 5.7E+0008 1.000 22200.0 ! IS 288 KB ! Attention R169C6H11O2PZ=R170C6H11O2PZ 3.3E+0009 1.000 37000.0 ! IS 289 KB R169C6H11O2PZ=R171C6H11O2PX 5.7E+0008 1.000 12800.0 ! IS 290 KB R169C6H11O2PZ=R172C6H11O2PV 4.9E+0007 1.000 13800.0 ! IS 291 KB R169C6H11O2PZ=R173C6H11O2PV 9.9E+0007 1.000 20200.0 ! IS 292 KB ! Attention R170C6H11O2PZ=R172C6H11O2PV 1.7E+0009 1.000 38800.0 ! IS 293 KB R170C6H11O2PZ=R173C6H11O2PV 3.3E+0009 1.000 20700.0 ! IS 294 KB ! Attention R171C6H11O2PX=R173C6H11O2PV 1.9E+0010 1.000 54600.0 ! IS 295 KB ! Attention R171C6H11O2PX=R217C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 296 KB ! Attention R174C6H11O2UZ=R220C6H11O2PZ 9.7E+0009 1.000 35000.0 ! IS 297 KB R174C6H11O2UZ=R221C6H11O2PZ 5.0E+0009 1.000 35500.0 ! IS 298 KB R174C6H11O2UZ=R222C6H11O2PX 3.3E+0009 1.000 30000.0 ! IS 299 KB R174C6H11O2UZ=R217C6H11O2PV 2.9E+0008 1.000 29800.0 ! IS 300 KB R174C6H11O2UZ=R223C6H11O2PV 2.9E+0008 1.000 25300.0 ! IS 301 KB ! Attention R175C6H11V=R176C6H11X 1.9E+0010 1.000 36300.0 ! IS 302 KB ! Attention R176C6H11X=R225C6H11V 9.7E+0009 1.000 52600.0 ! IS 303 KB ! Attention R181C4H7O2UZ=R179C4H7O2PV 1.7E+0009 1.000 33500.0 ! IS 304 KB R181C4H7O2UZ=R192C4H7O2PX 1.9E+0010 1.000 35500.0 ! IS 305 KB R181C4H7O2UZ=R226C4H7O2PV 1.7E+0009 1.000 31200.0 ! IS 306 KB ! Attention R228C3H5O2UZ=R184C3H5O2PY 5.0E+0009 1.000 33500.0 ! IS 307 KB R184C3H5O2PY=R229C3H5O2PV 1.9E+0010 1.000 54600.0 ! IS 308 KB ! Attention R186C6H11O2PZ=R232C6H11O2PX 3.3E+0009 1.000 32500.0 ! IS 309 KB R235C4H7O2UZ=R187C4H7O2PY 1.9E+0010 1.000 33500.0 ! IS 310 KB R187C4H7O2PY=R236C4H7O2PV 9.7E+0009 1.000 52600.0 ! IS 311 KB ! Attention R187C4H7O2PY=R188C4H7O2PX 5.0E+0009 1.000 23900.0 ! IS 312 KB ! Attention R192C4H7O2PX=R226C4H7O2PV 9.7E+0009 1.000 58600.0 ! IS 313 KB ! Attention R193C6H11O2UZ=R241C6H11O2PX 9.7E+0009 1.000 33000.0 ! IS 314 KB R193C6H11O2UZ=R194C6H11O2PZ 3.3E+0009 1.000 32500.0 ! IS 315 KB R193C6H11O2UZ=R195C6H11O2PZ 8.6E+0008 1.000 28500.0 ! IS 316 KB R193C6H11O2UZ=R242C6H11O2PV 1.7E+0009 1.000 31200.0 ! IS 317 KB ! Attention R194C6H11O2PZ=R242C6H11O2PV 1.7E+0009 1.000 18700.0 ! IS 318 KB ! Attention R195C6H11O2PZ=R241C6H11O2PX 1.7E+0009 1.000 29500.0 ! IS 319 KB R195C6H11O2PZ=R242C6H11O2PV 2.9E+0008 1.000 14200.0 ! IS 320 KB ! Attention R200C6H11O2PV=R202C6H11O2PX 1.9E+0010 1.000 36300.0 ! IS 321 KB ! Attention R202C6H11O2PX=R247C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 322 KB ! Attention R248C3H5O2UZ=R205C3H5O2PV 9.7E+0009 1.000 47000.0 ! IS 323 KB R208C6H11O2UZ=R249C6H11O2PZ 1.9E+0010 1.000 38000.0 ! IS 324 KB R208C6H11O2UZ=R247C6H11O2PV 2.9E+0008 1.000 29800.0 ! IS 325 KB R208C6H11O2UZ=R209C6H11O2PV 2.9E+0008 1.000 25300.0 ! IS 326 KB ! Attention R209C6H11O2PV=R251C6H11O2PZ 5.0E+0009 1.000 39500.0 ! IS 327 KB R209C6H11O2PV=R249C6H11O2PZ 3.3E+0009 1.000 14900.0 ! IS 328 KB ! Attention R217C6H11O2PV=R220C6H11O2PZ 1.7E+0009 1.000 33000.0 ! IS 329 KB R217C6H11O2PV=R221C6H11O2PZ 8.6E+0008 1.000 19800.0 ! IS 330 KB R254C3H7O2U=R218C3H7O2P 1.0E+0010 1.000 33500.0 ! IS 331 KB R220C6H11O2PZ=R223C6H11O2PV 1.7E+0009 1.000 24700.0 ! IS 332 KB ! Attention R221C6H11O2PZ=R222C6H11O2PX 3.3E+0009 1.000 32500.0 ! IS 333 KB R221C6H11O2PZ=R223C6H11O2PV 2.9E+0008 1.000 14200.0 ! IS 334 KB ! Attention R222C6H11O2PX=R223C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 335 KB ! Attention R222C6H11O2PX=R259C6H11O2PV 9.7E+0009 1.000 52600.0 ! IS 336 KB ! Attention R224C6H11O2UZ=R232C6H11O2PX 9.7E+0009 1.000 33000.0 ! IS 337 KB R224C6H11O2UZ=R260C6H11O2PZ 5.0E+0009 1.000 35500.0 ! IS 338 KB R224C6H11O2UZ=R259C6H11O2PV 1.7E+0009 1.000 36800.0 ! IS 339 KB R224C6H11O2UZ=R261C6H11O2PV 1.7E+0009 1.000 31200.0 ! IS 340 KB ! Attention R225C6H11V=R250C6H11Z 5.0E+0009 1.000 39500.0 ! IS 341 KB R228C3H5O2UZ=R229C3H5O2PV 1.9E+0010 1.000 38900.0 ! IS 342 KB ! Attention R232C6H11O2PX=R261C6H11O2PV 9.7E+0009 1.000 58600.0 ! IS 343 KB ! Attention R235C4H7O2UZ=R236C4H7O2PV 9.7E+0009 1.000 36400.0 ! IS 344 KB ! Attention R241C6H11O2PX=R242C6H11O2PV 9.7E+0009 1.000 58600.0 ! IS 345 KB ! Attention R247C6H11O2PV=R249C6H11O2PZ 3.3E+0009 1.000 35000.0 ! IS 346 KB R247C6H11O2PV=R251C6H11O2PZ 5.0E+0009 1.000 19400.0 ! IS 347 KB ! Attention R248C3H5O2UZ=R267C3H5O2PV 9.7E+0009 1.000 36400.0 ! IS 348 KB ! Attention R254C3H7O2U=R270C3H7O2P 9.7E+0009 1.000 35000.0 ! IS 349 KB R259C6H11O2PV=R260C6H11O2PZ 5.0E+0009 1.000 39500.0 ! IS 350 KB R259C6H11O2PV=R272C6H11O2PZ 5.0E+0009 1.000 19400.0 ! IS 351 KB ! Attention R260C6H11O2PZ=R261C6H11O2PV 1.7E+0009 1.000 18700.0 ! IS 352 KB ! Attention R261C6H11O2PV=R272C6H11O2PZ 5.0E+0009 1.000 39500.0 ! IS 353 KB ! these are generated rate constants (I deleted RC3) !RC2C6H11O2#6U=RC4C6H11O2#6P 2.6E+0014 1.000 32500.0 ! IS 355 KB !RC2C6H11O2#6U=RC5C6H11O2#6P 4.5E+0013 1.000 25500.0 ! IS 356 KB ! these are corrected k's RC2C6H11O2#6U=RC3C6H11O2#6P 1.05D+09 1.355 38850.0 RC2C6H11O2#6U=RC9C6H11O2#6P 1.05D+07 1.739 30250.0 RC2C6H11O2#6U=RC4C6H11O2#6P 3.63D+08 1.401 31740.0 RC2C6H11O2#6U=RC5C6H11O2#6P 1.82D+07 1.668 25100.0 ! Decomposition of OOQOOH into branching agents: R44C3H7O4UP=>R2OH+C3H6O3KP 9.7E+0009 1.000 34000.0 ! 357 KB DUPLICATE R44C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 358 KB DUPLICATE R44C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 359 KB DUPLICATE R45C3H7O4UP=>R2OH+C3H6O3KP 9.7E+0009 1.000 35000.0 ! 360 KB DUPLICATE R45C3H7O4UP=>R2OH+C3H6O3KP 5.0E+0009 1.000 35500.0 ! 361 KB DUPLICATE R45C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 30500.0 ! 362 KB DUPLICATE R46C3H7O4UP=>R2OH+C3H6O3KP 5.7E+0008 1.000 38000.0 ! 363 KB DUPLICATE R46C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 364 KB DUPLICATE R46C3H7O4UP=>R2OH+C3H6O3KP 5.7E+0008 1.000 23500.0 ! 365 KB DUPLICATE R47C4H9O4UP=>R2OH+C4H8O3KP 9.7E+0009 1.000 34000.0 ! 366 KB DUPLICATE R47C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 367 KB DUPLICATE R47C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 368 KB DUPLICATE R47C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 369 KB DUPLICATE R48C4H9O4UP=>R2OH+C4H8O3KP 9.7E+0009 1.000 35000.0 ! 370 KB DUPLICATE R48C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 30500.0 ! 371 KB DUPLICATE R48C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 372 KB DUPLICATE R48C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 373 KB DUPLICATE R49C4H9O4UP=>R2OH+C4H8O3KP 9.7E+0009 1.000 35000.0 ! 374 KB DUPLICATE R49C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 35500.0 ! 375 KB DUPLICATE R49C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 376 KB DUPLICATE R49C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 23500.0 ! 377 KB DUPLICATE R50C4H9O4UP=>R2OH+C4H8O3KP 9.9E+0007 1.000 38000.0 ! 378 KB DUPLICATE R50C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 32500.0 ! 379 KB DUPLICATE R50C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 380 KB DUPLICATE R50C4H9O4UP=>R2OH+C4H8O3KP 9.9E+0007 1.000 20000.0 ! 381 KB DUPLICATE R73C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 35500.0 ! 382 KB DUPLICATE R73C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 383 KB DUPLICATE R73C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 384 KB DUPLICATE R74C4H9O4UP=>R2OH+C4H8O3KP 1.9E+0010 1.000 38000.0 ! 385 KB DUPLICATE R74C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 27500.0 ! 386 KB DUPLICATE R74C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 387 KB DUPLICATE R74C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 388 KB DUPLICATE R75C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 35000.0 ! 389 KB DUPLICATE R75C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 35500.0 ! 390 KB DUPLICATE R75C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 27500.0 ! 391 KB DUPLICATE R75C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 392 KB DUPLICATE R76C4H9O4UP=>R2OH+C4H8O3KP 1.9E+0010 1.000 38000.0 ! 393 KB DUPLICATE R76C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 394 KB DUPLICATE R76C4H9O4UP=>R2OH+C4H8O3KP 2.9E+0008 1.000 20500.0 ! 395 KB DUPLICATE R76C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 396 KB DUPLICATE R77C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0007 1.000 38000.0 ! 397 KB DUPLICATE R77C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 32500.0 ! 398 KB DUPLICATE R77C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 399 KB DUPLICATE R77C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 19500.0 ! 400 KB DUPLICATE R83C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 401 KB DUPLICATE R83C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 402 KB DUPLICATE R83C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 403 KB DUPLICATE R83C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 15000.0 ! 404 KB DUPLICATE R83C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.5E+0006 1.000 25300.0 ! 405 KB DUPLICATE R89C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 406 KB DUPLICATE R89C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 407 KB DUPLICATE R89C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 408 KB DUPLICATE R89C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 19500.0 ! 409 KB DUPLICATE R89C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.5E+0006 1.000 25300.0 ! 410 KB DUPLICATE R95C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 34000.0 ! 411 KB DUPLICATE R95C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 412 KB DUPLICATE R95C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 413 KB DUPLICATE R95C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 19500.0 ! 414 KB DUPLICATE R95C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.5E+0006 1.000 25300.0 ! 415 KB DUPLICATE R97C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 416 KB DUPLICATE R97C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 417 KB DUPLICATE R97C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 20500.0 ! 418 KB DUPLICATE R97C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 19500.0 ! 419 KB DUPLICATE R97C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.5E+0006 1.000 25300.0 ! 420 KB DUPLICATE R103C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 421 KB DUPLICATE R103C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30500.0 ! 422 KB DUPLICATE R103C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 423 KB DUPLICATE R103C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 424 KB DUPLICATE R103C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 425 KB DUPLICATE R103C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 23800.0 ! 426 KB DUPLICATE R105C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 427 KB DUPLICATE R105C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 428 KB DUPLICATE R105C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23500.0 ! 429 KB DUPLICATE R105C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 430 KB DUPLICATE R105C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 431 KB DUPLICATE R105C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 27800.0 ! 432 KB DUPLICATE R106C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 433 KB DUPLICATE R106C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 434 KB DUPLICATE R106C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 33700.0 ! 435 KB DUPLICATE R106C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 436 KB DUPLICATE R106C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 437 KB DUPLICATE R106C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 20000.0 ! 438 KB DUPLICATE R107C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 35500.0 ! 439 KB DUPLICATE R107C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 440 KB DUPLICATE R107C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 441 KB DUPLICATE R107C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 442 KB DUPLICATE R107C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 17000.0 ! 443 KB DUPLICATE R123C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 444 KB DUPLICATE R123C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 445 KB DUPLICATE R123C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 446 KB DUPLICATE R123C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 447 KB DUPLICATE R123C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 27800.0 ! 448 KB DUPLICATE R124C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 449 KB DUPLICATE R124C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 33700.0 ! 450 KB DUPLICATE R124C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 451 KB DUPLICATE R124C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 452 KB DUPLICATE R124C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 25000.0 ! 453 KB DUPLICATE R125C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 35500.0 ! 454 KB DUPLICATE R125C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 455 KB DUPLICATE R125C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 456 KB DUPLICATE R125C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 17000.0 ! 457 KB DUPLICATE R129C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.9E+0010 1.000 38000.0 ! 458 KB DUPLICATE R129C4H7O4UPZ=>R2OH+C4H6O3KPZ 3.3E+0009 1.000 30000.0 ! 459 KB DUPLICATE R129C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.7E+0008 1.000 27800.0 ! 460 KB DUPLICATE R132C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 461 KB DUPLICATE R132C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 462 KB DUPLICATE R132C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 463 KB DUPLICATE R132C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 25500.0 ! 464 KB DUPLICATE R132C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 465 KB DUPLICATE R132C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 27800.0 ! 466 KB DUPLICATE R133C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 467 KB DUPLICATE R133C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 33700.0 ! 468 KB DUPLICATE R133C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 469 KB DUPLICATE R133C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 470 KB DUPLICATE R133C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 25000.0 ! 471 KB DUPLICATE R134C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 35500.0 ! 472 KB DUPLICATE R134C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 473 KB DUPLICATE R134C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 474 KB DUPLICATE R134C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 17000.0 ! 475 KB DUPLICATE R136C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.9E+0010 1.000 38000.0 ! 476 KB DUPLICATE R136C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 25500.0 ! 477 KB DUPLICATE R136C4H7O4UPZ=>R2OH+C4H6O3KPZ 2.9E+0008 1.000 29800.0 ! 478 KB DUPLICATE R136C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.7E+0008 1.000 27800.0 ! 479 KB DUPLICATE R140C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 480 KB DUPLICATE R140C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 481 KB DUPLICATE R140C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 482 KB DUPLICATE R140C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 483 KB DUPLICATE R140C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 484 KB DUPLICATE R140C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 23300.0 ! 485 KB DUPLICATE R141C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 486 KB DUPLICATE R141C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 487 KB DUPLICATE R141C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 29200.0 ! 488 KB DUPLICATE R141C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 489 KB DUPLICATE R141C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 490 KB DUPLICATE R141C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 25000.0 ! 491 KB DUPLICATE R142C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 32000.0 ! 492 KB DUPLICATE R142C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 493 KB DUPLICATE R142C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 494 KB DUPLICATE R142C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 495 KB DUPLICATE R142C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 17000.0 ! 496 KB DUPLICATE R146C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.9E+0010 1.000 38000.0 ! 497 KB DUPLICATE R146C4H7O4UPZ=>R2OH+C4H6O3KPZ 3.3E+0009 1.000 30000.0 ! 498 KB DUPLICATE R146C4H7O4UPZ=>R2OH+C4H6O3KPZ 2.9E+0008 1.000 29800.0 ! 499 KB DUPLICATE R146C4H7O4UPZ=>R2OH+C4H6O3KPZ 2.9E+0008 1.000 23300.0 ! 500 KB DUPLICATE R149C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 501 KB DUPLICATE R149C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 502 KB DUPLICATE R149C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 503 KB DUPLICATE R149C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 504 KB DUPLICATE R149C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 27800.0 ! 505 KB DUPLICATE R150C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 506 KB DUPLICATE R150C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 507 KB DUPLICATE R150C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 33700.0 ! 508 KB DUPLICATE R150C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 27500.0 ! 509 KB DUPLICATE R150C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 510 KB DUPLICATE R150C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 25000.0 ! 511 KB DUPLICATE R151C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 35500.0 ! 512 KB DUPLICATE R151C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 513 KB DUPLICATE R151C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 514 KB DUPLICATE R151C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 14000.0 ! 515 KB DUPLICATE R151C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 17000.0 ! 516 KB DUPLICATE R154C4H7O4UPZ=>R2OH+C4H6O3KPZ 9.7E+0009 1.000 34000.0 ! 517 KB DUPLICATE R154C4H7O4UPZ=>R2OH+C4H6O3KPZ 3.3E+0009 1.000 30000.0 ! 518 KB DUPLICATE R154C4H7O4UPZ=>R2OH+C4H6O3KPZ 2.9E+0008 1.000 29800.0 ! 519 KB DUPLICATE R154C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.7E+0008 1.000 27800.0 ! 520 KB DUPLICATE R161C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 521 KB DUPLICATE R161C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 522 KB DUPLICATE R161C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 27500.0 ! 523 KB DUPLICATE R161C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 524 KB DUPLICATE R161C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 525 KB DUPLICATE R161C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 23800.0 ! 526 KB DUPLICATE R162C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 527 KB DUPLICATE R162C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 528 KB DUPLICATE R162C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 529 KB DUPLICATE R162C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 18500.0 ! 530 KB DUPLICATE R162C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 531 KB DUPLICATE R162C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 23800.0 ! 532 KB DUPLICATE R177C4H7O4UPZ=>R2OH+C4H6O3KPZ 9.7E+0009 1.000 33000.0 ! 533 KB DUPLICATE R177C4H7O4UPZ=>R2OH+C4H6O3KPZ 3.3E+0009 1.000 30500.0 ! 534 KB DUPLICATE R177C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 36800.0 ! 535 KB DUPLICATE R177C4H7O4UPZ=>R2OH+C4H6O3KPZ 3.3E+0009 1.000 33700.0 ! 536 KB DUPLICATE R178C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.7E+0008 1.000 35500.0 ! 537 KB DUPLICATE R178C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 36800.0 ! 538 KB DUPLICATE R178C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 31200.0 ! 539 KB DUPLICATE R178C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.7E+0008 1.000 16500.0 ! 540 KB DUPLICATE R183C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 541 KB DUPLICATE R183C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 542 KB DUPLICATE R183C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 543 KB DUPLICATE R183C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 544 KB DUPLICATE R183C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 23800.0 ! 545 KB DUPLICATE R190C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 546 KB DUPLICATE R190C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 547 KB DUPLICATE R190C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 548 KB DUPLICATE R190C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 549 KB DUPLICATE R190C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 550 KB DUPLICATE R190C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 19300.0 ! 551 KB DUPLICATE R199C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 552 KB DUPLICATE R199C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30500.0 ! 553 KB DUPLICATE R199C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 554 KB DUPLICATE R199C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 555 KB DUPLICATE R199C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 556 KB DUPLICATE R199C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 17000.0 ! 557 KB DUPLICATE R201C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 34000.0 ! 558 KB DUPLICATE R201C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 559 KB DUPLICATE R201C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 560 KB DUPLICATE R201C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 561 KB DUPLICATE R201C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 21300.0 ! 562 KB DUPLICATE R203C3H5O4UPZ=>R2OH+C3H4O3KPZ 9.7E+0009 1.000 32000.0 ! 563 KB DUPLICATE R203C3H5O4UPZ=>R2OH+C3H4O3KPZ 1.7E+0009 1.000 36800.0 ! 564 KB DUPLICATE R203C3H5O4UPZ=>R2OH+C3H4O3KPZ 3.3E+0009 1.000 33700.0 ! 565 KB DUPLICATE R204C3H5O4UPZ=>R2OH+C3H4O3KPZ 1.9E+0010 1.000 35500.0 ! 566 KB DUPLICATE R204C3H5O4UPZ=>R2OH+C3H4O3KPZ 1.7E+0009 1.000 36800.0 ! 567 KB DUPLICATE R204C3H5O4UPZ=>R2OH+C3H4O3KPZ 1.7E+0009 1.000 29200.0 ! 568 KB DUPLICATE R206C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 569 KB DUPLICATE R206C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 570 KB DUPLICATE R206C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 571 KB DUPLICATE R206C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 572 KB DUPLICATE R206C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 573 KB DUPLICATE R206C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 16500.0 ! 574 KB DUPLICATE R207C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 575 KB DUPLICATE R207C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30500.0 ! 576 KB DUPLICATE R207C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 577 KB DUPLICATE R207C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 578 KB DUPLICATE R207C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 579 KB DUPLICATE R207C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 20000.0 ! 580 KB DUPLICATE R210C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 581 KB DUPLICATE R210C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 582 KB DUPLICATE R210C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 583 KB DUPLICATE R210C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 584 KB DUPLICATE R210C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 585 KB DUPLICATE R210C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 12500.0 ! 586 KB DUPLICATE R211C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 587 KB DUPLICATE R211C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 588 KB DUPLICATE R211C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 589 KB DUPLICATE R211C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 590 KB DUPLICATE R211C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 21300.0 ! 591 KB DUPLICATE R212C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 592 KB DUPLICATE R212C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 593 KB DUPLICATE R212C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 594 KB DUPLICATE R212C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 595 KB DUPLICATE R212C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 23800.0 ! 596 KB DUPLICATE R213C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 597 KB DUPLICATE R213C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 27500.0 ! 598 KB DUPLICATE R213C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 25500.0 ! 599 KB DUPLICATE R213C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 19500.0 ! 600 KB DUPLICATE R213C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.5E+0006 1.000 25300.0 ! 601 KB DUPLICATE R214C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 602 KB DUPLICATE R214C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 27500.0 ! 603 KB DUPLICATE R214C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 604 KB DUPLICATE R214C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 605 KB DUPLICATE R214C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 606 KB DUPLICATE R214C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 27800.0 ! 607 KB DUPLICATE R215C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 608 KB DUPLICATE R215C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 609 KB DUPLICATE R215C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 33700.0 ! 610 KB DUPLICATE R215C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 611 KB DUPLICATE R215C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 20500.0 ! 612 KB DUPLICATE R215C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 25000.0 ! 613 KB DUPLICATE R216C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 35500.0 ! 614 KB DUPLICATE R216C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 615 KB DUPLICATE R216C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 616 KB DUPLICATE R216C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 617 KB DUPLICATE R216C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 12000.0 ! 618 KB DUPLICATE R227C3H5O4UPZ=>R2OH+C3H4O3KPZ 1.9E+0010 1.000 35500.0 ! 619 KB DUPLICATE R227C3H5O4UPZ=>R2OH+C3H4O3KPZ 3.3E+0009 1.000 33700.0 ! 620 KB DUPLICATE R230C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 35000.0 ! 621 KB DUPLICATE R230C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 622 KB DUPLICATE R230C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 623 KB DUPLICATE R230C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 624 KB DUPLICATE R230C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 17000.0 ! 625 KB DUPLICATE R231C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 626 KB DUPLICATE R231C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 627 KB DUPLICATE R231C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 628 KB DUPLICATE R231C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 629 KB DUPLICATE R233C4H7O4UPZ=>R2OH+C4H6O3KPZ 9.7E+0009 1.000 33000.0 ! 630 KB DUPLICATE R233C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.0E+0009 1.000 35500.0 ! 631 KB DUPLICATE R233C4H7O4UPZ=>R2OH+C4H6O3KPZ 3.3E+0009 1.000 33700.0 ! 632 KB DUPLICATE R234C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.9E+0010 1.000 35500.0 ! 633 KB DUPLICATE R234C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 31200.0 ! 634 KB DUPLICATE R234C4H7O4UPZ=>R2OH+C4H6O3KPZ 8.6E+0008 1.000 21000.0 ! 635 KB DUPLICATE R237C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.0E+0009 1.000 35500.0 ! 636 KB DUPLICATE R237C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 36800.0 ! 637 KB DUPLICATE R237C4H7O4UPZ=>R2OH+C4H6O3KPZ 3.3E+0009 1.000 33700.0 ! 638 KB DUPLICATE R238C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.9E+0010 1.000 35500.0 ! 639 KB DUPLICATE R238C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 36800.0 ! 640 KB DUPLICATE R238C4H7O4UPZ=>R2OH+C4H6O3KPZ 8.6E+0008 1.000 21000.0 ! 641 KB DUPLICATE R239C4H7O4UPZ=>R2OH+C4H6O3KPZ 9.7E+0009 1.000 33000.0 ! 642 KB DUPLICATE R239C4H7O4UPZ=>R2OH+C4H6O3KPZ 5.0E+0009 1.000 35500.0 ! 643 KB DUPLICATE R239C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 36800.0 ! 644 KB DUPLICATE R239C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 29200.0 ! 645 KB DUPLICATE R240C4H7O4UPZ=>R2OH+C4H6O3KPZ 9.7E+0009 1.000 32000.0 ! 646 KB DUPLICATE R240C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 36800.0 ! 647 KB DUPLICATE R240C4H7O4UPZ=>R2OH+C4H6O3KPZ 1.7E+0009 1.000 31200.0 ! 648 KB DUPLICATE R240C4H7O4UPZ=>R2OH+C4H6O3KPZ 8.6E+0008 1.000 21000.0 ! 649 KB DUPLICATE R243C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 35000.0 ! 650 KB DUPLICATE R243C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 35500.0 ! 651 KB DUPLICATE R243C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 25500.0 ! 652 KB DUPLICATE R243C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 653 KB DUPLICATE R243C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 654 KB DUPLICATE R243C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 17000.0 ! 655 KB DUPLICATE R244C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 656 KB DUPLICATE R244C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 657 KB DUPLICATE R244C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 18500.0 ! 658 KB DUPLICATE R244C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 659 KB DUPLICATE R244C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 21300.0 ! 660 KB DUPLICATE R245C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 661 KB DUPLICATE R245C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 662 KB DUPLICATE R245C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23500.0 ! 663 KB DUPLICATE R245C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 664 KB DUPLICATE R245C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 665 KB DUPLICATE R245C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 21000.0 ! 666 KB DUPLICATE R246C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 667 KB DUPLICATE R246C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 668 KB DUPLICATE R246C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 669 KB DUPLICATE R246C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 670 KB DUPLICATE R246C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 671 KB DUPLICATE R246C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 15000.0 ! 672 KB DUPLICATE R253C3H7O4UP=>R2OH+C3H6O3KP 1.9E+0010 1.000 38000.0 ! 673 KB DUPLICATE R253C3H7O4UP=>R2OH+C3H6O3KP 1.7E+0009 1.000 27500.0 ! 674 KB DUPLICATE R253C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 675 KB DUPLICATE R255C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 676 KB DUPLICATE R255C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 677 KB DUPLICATE R255C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 678 KB DUPLICATE R255C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 679 KB DUPLICATE R255C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 17000.0 ! 680 KB DUPLICATE R256C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 681 KB DUPLICATE R256C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 27500.0 ! 682 KB DUPLICATE R256C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 23000.0 ! 683 KB DUPLICATE R256C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 26300.0 ! 684 KB DUPLICATE R256C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 21300.0 ! 685 KB DUPLICATE R257C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 33000.0 ! 686 KB DUPLICATE R257C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 27500.0 ! 687 KB DUPLICATE R257C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 688 KB DUPLICATE R257C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 36800.0 ! 689 KB DUPLICATE R257C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 31200.0 ! 690 KB DUPLICATE R257C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 21000.0 ! 691 KB DUPLICATE R258C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 33000.0 ! 692 KB DUPLICATE R258C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 35500.0 ! 693 KB DUPLICATE R258C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 694 KB DUPLICATE R258C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 695 KB DUPLICATE R258C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 14000.0 ! 696 KB DUPLICATE R258C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 20000.0 ! 697 KB DUPLICATE R263C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 698 KB DUPLICATE R263C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 699 KB DUPLICATE R263C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 700 KB DUPLICATE R263C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 701 KB DUPLICATE R263C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 21000.0 ! 702 KB DUPLICATE R264C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 703 KB DUPLICATE R264C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 704 KB DUPLICATE R264C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 705 KB DUPLICATE R264C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 706 KB DUPLICATE R264C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 20000.0 ! 707 KB DUPLICATE R265C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 32500.0 ! 708 KB DUPLICATE R265C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 28500.0 ! 709 KB DUPLICATE R265C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 710 KB DUPLICATE R265C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 31200.0 ! 711 KB DUPLICATE R265C6H11O4UPZ=>R2OH+C6H10O3KPZ 8.6E+0008 1.000 21000.0 ! 712 KB DUPLICATE R266C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 33000.0 ! 713 KB DUPLICATE R266C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.0E+0009 1.000 35500.0 ! 714 KB DUPLICATE R266C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 36800.0 ! 715 KB DUPLICATE R266C6H11O4UPZ=>R2OH+C6H10O3KPZ 5.7E+0008 1.000 18500.0 ! 716 KB DUPLICATE R266C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.5E+0008 1.000 20000.0 ! 717 KB DUPLICATE R268C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.7E+0009 1.000 34000.0 ! 718 KB DUPLICATE R268C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 719 KB DUPLICATE R268C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 720 KB DUPLICATE R268C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 721 KB DUPLICATE R268C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 14500.0 ! 722 KB DUPLICATE R269C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 723 KB DUPLICATE R269C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 30000.0 ! 724 KB DUPLICATE R269C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 725 KB DUPLICATE R269C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 726 KB DUPLICATE R269C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 14500.0 ! 727 KB DUPLICATE R273C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 728 KB DUPLICATE R273C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.7E+0009 1.000 25500.0 ! 729 KB DUPLICATE R273C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 730 KB DUPLICATE R273C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 731 KB DUPLICATE R273C6H11O4UPZ=>R2OH+C6H10O3KPZ 9.9E+0007 1.000 14500.0 ! 732 KB DUPLICATE R274C3H7O4UP=>R2OH+C3H6O3KP 1.0E+0010 1.000 35500.0 ! 733 KB R275C6H11O4UPZ=>R2OH+C6H10O3KPZ 1.9E+0010 1.000 38000.0 ! 734 KB DUPLICATE R275C6H11O4UPZ=>R2OH+C6H10O3KPZ 3.3E+0009 1.000 30000.0 ! 735 KB DUPLICATE R275C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 29800.0 ! 736 KB DUPLICATE R275C6H11O4UPZ=>R2OH+C6H10O3KPZ 2.9E+0008 1.000 25300.0 ! 737 KB DUPLICATE R275C6H11O4UPZ=>R2OH+C6H10O3KPZ 4.9E+0007 1.000 10000.0 ! 738 KB DUPLICATE RC6C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.0E+09 1.355 38850.0 DUPLICATE RC6C6H11O4#6UP=>R2OH+C6H10O3#6EP 3.6E+08 1.401 31740.0 DUPLICATE RC6C6H11O4#6UP=>R2OH+C6H10O3#6EP 4.5E+06 1.668 20100.0 DUPLICATE RC6C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.0E+07 1.739 30250.0 DUPLICATE RC6C6H11O4#6UP=>R2OH+C6H10O3#6EP 9.0E+06 1.668 25100.0 DUPLICATE RC7C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.0E+09 1.355 38850.0 DUPLICATE RC7C6H11O4#6UP=>R2OH+C6H10O3#6EP 9.0E+07 1.401 26740.0 DUPLICATE RC7C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.8E+07 1.668 25100.0 DUPLICATE RC7C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.0E+07 1.739 30250.0 DUPLICATE RC7C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.8E+08 1.401 31740.0 DUPLICATE RC8C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.0E+09 1.355 38850.0 DUPLICATE RC8C6H11O4#6UP=>R2OH+C6H10O3#6EP 3.6E+08 1.401 31740.0 DUPLICATE RC8C6H11O4#6UP=>R2OH+C6H10O3#6EP 1.8E+07 1.668 25100.0 DUPLICATE RC8C6H11O4#6UP=>R2OH+C6H10O3#6EP 5.0E+06 1.739 25250.0 DUPLICATE ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 753 CN R19C3H7=>R1H+C3H6Y 3.0E+0013 0.000 38000.0 ! DE 754 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 755 CW R20C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 756 CN R28C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 757 CN R28C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 758 CN DUPLICATE R28C4H9=>R1H+C4H8Y 3.0E+0013 0.000 39000.0 ! DE 759 CN DUPLICATE R29C6H11Z=>R43C4H7Z+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 760 CW (Rp + alcene) !sensitive c2h4 and c2h2 R30C3H7O2P=>R2OH+C2H5CHO 1.0E+0009 0.000 7500.0 ! DE 761 CW R31C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 762 CR R33C4H9O2P=>R2OH+C4H8OA 1.0E+0009 0.000 7500.0 ! DE 763 CW R34C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 764 CR R34C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 765 CN R36C4H9O2P=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 766 CW R39C6H11Z=>R10C2H3V+C4H8Y 2.0E+0013 0.000 35500.0 ! DE 767 CN R39C6H11Z=>R4CH3+C5H8Z2 1.3E+12 0.000 35900.0 ! (Rp + 1,3-diene) R40C6H11X=>R11C2H5+C4H6Z2 1.3E+0013 0.000 40000.0 ! (+ 1kcal) R40C6H11X=>R1H+C6H10Z2 1.4E+0013 0.000 60000.0 R41C6H11V=>R19C3H7+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 771 CN R42C6H11V=>R20C4H9+C2H2T 2.0E+0013 0.000 33000.0 ! DE 772 CN (Rp + alcyne) R43C4H7Z=>R10C2H3V+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 773 CN R51C4H9O2P=>R2OH+C3H8CO 1.0E+0009 0.000 7500.0 ! DE 774 CW R51C4H9O2P=>R4CH3+C3H6O2PY 2.0E+0013 0.000 31000.0 ! DE 775 CN R52C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 776 CR R53C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 777 CR R53C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 778 CN R55C6H11O2PZ=>R82C4H7O2PZ+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 779 CW R56C6H11O2PZ=>R88C4H7O2PZ+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 780 CW R57C6H11O2PZ=>R94C4H7O2PZ+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 781 CW R58C6H11O2PZ=>R2OH+C6H10OAZ 1.0E+0009 0.000 7500.0 ! DE 782 CW R59C6H11O2PZ=>R102C4H7O2PZ+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 783 R60C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 784 CR R60C6H11O2PZ=>R104C3H5Y+C3H6O2PZ 3.3E+0013 0.000 22500.0 ! DE 785 CN R61C6H11O2PZ=>R10C2H3V+C4H8O2PZ 2.0E+0013 0.000 35500.0 ! DE 786 CN R62C6H11O2PX=>R16C2H4OOH+C4H6Z2 1.0E+0013 0.000 28700.0 ! DE 787 CW R63C6H11O2PV=>R32C3H7O2P+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 788 CN R67C6H11Z=>R104C3H5Y+C3H6Y 3.3E+0013 0.000 22500.0 ! DE 789 CN R68C6H11V=>R11C2H5+C4H6Z2 2.0E+0013 0.000 31000.0 ! DE 790 CN R68C6H11V=>R4CH3+C5H8T 2.0E+0013 0.000 31500.0 ! DE 791 CN R71C4H7V=>R4CH3+C3H4Z2 2.0E+0013 0.000 32500.0 ! DE 792 CN R72C4H7V=>R11C2H5+C2H2T 2.0E+0013 0.000 33000.0 ! DE 793 CN R78C6H11O2PZ=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 31000.0 ! DE 794 CN R79C6H11O2PX=>R3OOH+C6H10Z2 4.3E+0012 0.000 26000.0 ! DE 795 CR R79C6H11O2PX=>R11C2H5+C4H6O2PZ2 1.0E+0013 0.000 28700.0 ! DE 796 CW R81C6H11O2PV=>R3OOH+C6H10T 8.5E+0012 0.000 28000.0 ! DE 797 CN R84C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 798 CR R84C6H11O2PZ=>R10C2H3V+C4H8O2PZ 2.0E+0013 0.000 35500.0 ! DE 799 CN R84C6H11O2PZ=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 31000.0 ! DE 800 CN R85C6H11O2PX=>R1H+C6H10O2PZ2 7.5E+0012 0.000 37500.0 ! DE 801 CN R85C6H11O2PX=>R11C2H5+C4H6O2PZ2 1.0E+0013 0.000 28700.0 ! DE 802 CW R85C6H11O2PX=>R2OH+C6H10OKZ 5.0E+0008 0.000 7500.0 ! DE 803 CW R86C6H11O2PV=>R3OOH+C6H10Z2 8.5E+0012 0.000 28000.0 ! DE 804 CN R86C6H11O2PV=>R19C3H7+C3H4O2PZ2 2.0E+0013 0.000 31000.0 ! DE 805 CN R87C6H11O2PV=>R33C4H9O2P+C2H2T 2.0E+0013 0.000 31000.0 ! DE 806 CN R88C4H7O2PZ=>R3OOH+C4H6Z2 8.5E+0012 0.000 26000.0 ! DE 807 CR R90C6H11O2PZ=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 31000.0 ! DE 808 CN R91C6H11O2PX=>R2OH+C6H10OAZ 5.0E+0008 0.000 7500.0 ! DE 809 CW R91C6H11O2PX=>R11C2H5+C4H6O2PZ2 1.0E+0013 0.000 28700.0 ! DE 810 CW R92C6H11O2PV=>R3OOH+C6H10T 8.5E+0012 0.000 28000.0 ! DE 811 CN R92C6H11O2PV=>R19C3H7+C3H4O2PZ2 2.0E+0013 0.000 31000.0 ! DE 812 CN R93C6H11O2PV=>R2OH+C6H10OKZ 1.0E+0009 0.000 9500.0 ! DE 813 CN R96C6H11O2PV=>R36C4H9O2P+C2H2T 2.0E+0013 0.000 33000.0 ! DE 814 CN R98C6H11O2PZ=>R10C2H3V+C4H8O2PY 2.0E+0013 0.000 35500.0 ! DE 815 CN R98C6H11O2PZ=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 31000.0 ! DE 816 CN R98C6H11O2PZ=>R2OH+C6H10OKZ 1.0E+0009 0.000 7500.0 ! DE 817 CW R99C6H11O2PX=>R3OOH+C6H10Z2 4.3E+0012 0.000 26000.0 ! DE 818 CR R99C6H11O2PX=>R11C2H5+C4H6O2PZ2 1.0E+0013 0.000 28700.0 ! DE 819 CW R100C6H11O2PV=>R30C3H7O2P+C3H4Z2 2.0E+0013 0.000 30000.0 ! DE 820 CN R101C6H11O2PV=>R52C4H9O2P+C2H2T 2.0E+0013 0.000 33000.0 ! DE 821 CN R102C4H7O2PZ=>R2OH+C4H6OAZ 1.0E+0009 0.000 7500.0 ! DE 822 CW R108C6H11O2PV=>R16C2H4OOH+C4H6Z2 2.0E+0013 0.000 31000.0 ! DE 823 CN R108C6H11O2PV=>R4CH3+C5H8O2PT 2.0E+0013 0.000 31500.0 ! DE 824 CN R110C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 825 CR R110C6H11O2PZ=>R104C3H5Y+C3H6O2PZ 3.3E+0013 0.000 22500.0 ! DE 826 CN R111C6H11O2PZ=>R163C3H5O2PX+C3H6Y 3.3E+0013 0.000 22500.0 ! DE 827 CN R112C6H11O2PV=>R3OOH+C6H10Z2 8.5E+0012 0.000 28000.0 ! DE 828 CN R112C6H11O2PV=>R19C3H7+C3H4O2PT 2.0E+0013 0.000 33000.0 ! DE 829 CN R113C6H11O2PV=>R11C2H5+C4H6O2PZ2 2.0E+0013 0.000 31000.0 ! DE 830 CN R115C6H11Z=>R156C3H5V+C3H6Y 2.0E+0013 0.000 35500.0 ! DE 831 CN R116C6H11Z=>R122C4H7Y+C2H4Z 3.3E+0013 0.000 22500.0 ! DE 832 CN R118C4H7O2PX=>R3OOH+C4H6Z2 4.3E+0012 0.000 26000.0 ! DE 833 CR R120C4H7O2PV=>R16C2H4OOH+C2H2T 2.0E+0013 0.000 33000.0 ! DE 834 CN R126C6H11O2PZ=>R184C3H5O2PY+C3H6Y 3.3E+0013 0.000 22500.0 ! DE 835 CN R128C6H11O2PV=>R11C2H5+C4H6O2PZ2 2.0E+0013 0.000 31000.0 ! DE 836 CN R128C6H11O2PV=>R3OOH+C6H10T 8.5E+0012 0.000 28000.0 ! DE 837 CN R128C6H11O2PV=>R4CH3+C5H8O2PT 2.0E+0013 0.000 31500.0 ! DE 838 CN R131C4H7O2PV=>R3OOH+C4H6T 8.5E+0012 0.000 28000.0 ! DE 839 CN R138C4H7O2PV=>R3OOH+C4H6Z2 8.5E+0012 0.000 28000.0 ! DE 840 CN R138C4H7O2PV=>R4CH3+C3H4O2PZ2 2.0E+0013 0.000 32500.0 ! DE 841 CN R143C6H11O2PZ=>R163C3H5O2PX+C3H6Y 3.3E+0013 0.000 22500.0 ! DE 842 CN R147C4H7O2PV=>R4CH3+C3H4O2PZ2 2.0E+0013 0.000 32500.0 ! DE 843 CN R147C4H7O2PV=>R3OOH+C4H6T 8.5E+0012 0.000 28000.0 ! DE 844 CN R148C4H7O2PV=>R2OH+C4H6OKZ 1.0E+0009 0.000 9500.0 ! DE 845 CN R152C6H11O2PV=>R3OOH+C6H10Z2 8.5E+0012 0.000 28000.0 ! DE 846 CN R152C6H11O2PV=>R11C2H5+C4H6O2PZ2 2.0E+0013 0.000 31000.0 ! DE 847 CN R152C6H11O2PV=>R4CH3+C5H8O2PT 2.0E+0013 0.000 31500.0 ! DE 848 CN R156C3H5V=>R4CH3+C2H2T 2.0E+0013 0.000 31500.0 ! DE 849 CN R157C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 850 CR R157C6H11O2PZ=>R156C3H5V+C3H6O2PZ 2.0E+0013 0.000 35500.0 ! DE 851 CN R158C6H11O2PZ=>R2OH+C6H10OAZ 1.0E+0009 0.000 7500.0 ! DE 852 CW R163C3H5O2PX=>R2OH+C2H3CHOZ 5.0E+0008 0.000 7500.0 ! DE 853 CW R164C6H11O2PX=>R3OOH+C6H10Z2 4.3E+0012 0.000 26000.0 ! DE 854 CR R164C6H11O2PX=>R4CH3+C5H8O2PZ2 1.0E+0013 0.000 31000.0 ! DE 855 CN R165C6H11O2PZ=>R198C3H5O2PV+C3H6Y 2.0E+0013 0.000 35500.0 ! DE 856 CN R166C6H11O2PZ=>R118C4H7O2PX+C2H4Z 3.3E+0013 0.000 22500.0 ! DE 857 CN R168C6H11O2PZ=>R104C3H5Y+C3H6O2PY 3.3E+0013 0.000 22500.0 ! DE 858 CN R168C6H11O2PZ=>R2OH+C6H10OKZ 1.0E+0009 0.000 7500.0 ! DE 859 CW R169C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 860 CR R170C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 861 CR R170C6H11O2PZ=>R10C2H3V+C4H8O2PZ 2.0E+0013 0.000 35500.0 ! DE 862 CN R170C6H11O2PZ=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 31000.0 ! DE 863 CN R171C6H11O2PX=>R1H+C6H10O2PZ2 7.5E+0012 0.000 37500.0 ! DE 864 CN R172C6H11O2PV=>R218C3H7O2P+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 865 CN R173C6H11O2PV=>R54C4H9O2P+C2H2T 2.0E+0013 0.000 33000.0 ! DE 866 CN R175C6H11V=>R19C3H7+C3H4T 2.0E+0013 0.000 33000.0 ! DE 867 CN R176C6H11X=>R4CH3+C5H8Z2 1.0E+0013 0.000 31000.0 ! DE 868 CN R179C4H7O2PV=>R3OOH+C4H6Z2 8.5E+0012 0.000 28000.0 ! DE 869 CN R179C4H7O2PV=>R4CH3+C3H4O2PT 2.0E+0013 0.000 31500.0 ! DE 870 CN R182C4H7V=>R4CH3+C3H4T 2.0E+0013 0.000 31500.0 ! DE 871 CN R184C3H5O2PY=>R3OOH+C3H4Z2 8.5E+0012 0.000 33200.0 ! DE 872 CN R185C6H11O2PZ=>R229C3H5O2PV+C3H6Y 2.0E+0013 0.000 35500.0 ! DE 873 CN R186C6H11O2PZ=>R188C4H7O2PX+C2H4Z 3.3E+0013 0.000 22500.0 ! DE 874 CN R187C4H7O2PY=>R3OOH+C4H6Z2 4.3E+0012 0.000 33200.0 ! DE 875 CN R188C4H7O2PX=>R2OH+C4H6OKZ 5.0E+0008 0.000 7500.0 ! DE 876 CW R192C4H7O2PX=>R2OH+C4H6OAZ 5.0E+0008 0.000 7500.0 ! DE 877 CW R194C6H11O2PZ=>R156C3H5V+C3H6O2PZ 2.0E+0013 0.000 35500.0 ! DE 878 CN R194C6H11O2PZ=>R3OOH+C6H10YZ 8.5E+0012 0.000 26000.0 ! DE 879 CR R195C6H11O2PZ=>R192C4H7O2PX+C2H4Z 3.3E+0013 0.000 22500.0 ! DE 880 CN R197C3H5O2PV=>R3OOH+C3H4Z2 8.5E+0012 0.000 28000.0 ! DE 881 CN R200C6H11O2PV=>R32C3H7O2P+C3H4T 2.0E+0013 0.000 33000.0 ! DE 882 CN R205C3H5O2PV=>R2OH+C3H4OKZ 1.0E+0009 0.000 9500.0 ! DE 883 CN R209C6H11O2PV=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 32500.0 ! DE 884 CN R209C6H11O2PV=>R16C2H4OOH+C4H6T 2.0E+0013 0.000 33000.0 ! DE 885 CN R217C6H11O2PV=>R4CH3+C5H8O2PT 2.0E+0013 0.000 31500.0 ! DE 886 CN R218C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 887 CR R220C6H11O2PZ=>R156C3H5V+C3H6O2PY 2.0E+0013 0.000 35500.0 ! DE 888 CN R220C6H11O2PZ=>R2OH+C6H10OKZ 1.0E+0009 0.000 7500.0 ! DE 889 CW R221C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 890 CR R222C6H11O2PX=>R4CH3+C5H8O2PZ2 1.0E+0013 0.000 31000.0 ! DE 891 CN R222C6H11O2PX=>R3OOH+C6H10YZ 4.3E+0012 0.000 26000.0 ! DE 892 CR R223C6H11O2PV=>R218C3H7O2P+C3H4T 2.0E+0013 0.000 33000.0 ! DE 893 CN R225C6H11V=>R4CH3+C5H8Z2 2.0E+0013 0.000 32500.0 ! DE 894 CN R225C6H11V=>R11C2H5+C4H6T 2.0E+0013 0.000 33000.0 ! DE 895 CN R229C3H5O2PV=>R3OOH+C3H4T 8.5E+0012 0.000 28000.0 ! DE 896 CN R232C6H11O2PX=>R4CH3+C5H8O2PZ2 1.0E+0013 0.000 31000.0 ! DE 897 CN R232C6H11O2PX=>R2OH+C6H10OKZ 5.0E+0008 0.000 7500.0 ! DE 898 CW R236C4H7O2PV=>R4CH3+C3H4O2PT 2.0E+0013 0.000 31500.0 ! DE 899 CN R236C4H7O2PV=>R3OOH+C4H6T 8.5E+0012 0.000 28000.0 ! DE 900 CN R241C6H11O2PX=>R1H+C6H10O2PZ2 7.5E+0012 0.000 37500.0 ! DE 901 CN DUPLICATE R241C6H11O2PX=>R1H+C6H10O2PZ2 1.5E+0013 0.000 39000.0 ! DE 902 CN DUPLICATE R241C6H11O2PX=>R4CH3+C5H8O2PZ2 1.0E+0013 0.000 31000.0 ! DE 903 CN R241C6H11O2PX=>R2OH+C6H10OKZ 5.0E+0008 0.000 7500.0 ! DE 904 CW R242C6H11O2PV=>R30C3H7O2P+C3H4T 2.0E+0013 0.000 31000.0 ! DE 905 CN R247C6H11O2PV=>R11C2H5+C4H6O2PT 2.0E+0013 0.000 33000.0 ! DE 906 CN R249C6H11O2PZ=>R2OH+C6H10OAZ 1.0E+0009 0.000 7500.0 ! DE 907 CW R250C6H11Z=>R72C4H7V+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 908 CN R251C6H11O2PZ=>R120C4H7O2PV+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 909 CN R259C6H11O2PV=>R3OOH+C6H10Z2 8.5E+0012 0.000 28000.0 ! DE 910 CN R259C6H11O2PV=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 32500.0 ! DE 911 CN R259C6H11O2PV=>R11C2H5+C4H6O2PT 2.0E+0013 0.000 33000.0 ! DE 912 CN R260C6H11O2PZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 913 CR R261C6H11O2PV=>R4CH3+C5H8O2PZ2 2.0E+0013 0.000 32500.0 ! DE 914 CN R267C3H5O2PV=>R3OOH+C3H4T 8.5E+0012 0.000 28000.0 ! DE 915 CN R270C3H7O2P=>R2OH+C2H6CO 2.0E+0009 0.000 7500.0 ! DE 916 CW R271C3H7=>R1H+C3H6Y 6.0E+0013 0.000 39000.0 ! DE 917 CN R272C6H11O2PZ=>R139C4H7O2PV+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 918 CN R32C3H7O2P=>R2OH+HCHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 919 CW R35C4H9O2P=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 920 CW R54C4H9O2P=>R2OH+CH3CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 921 R61C6H11O2PZ=>R2OH+HCHO+C5H8Z2 2.0E+0013 0.000 28700.0 ! DE 922 CW R113C6H11O2PV=>R2OH+HCHO+C5H8T 2.0E+0013 0.000 33000.0 ! DE 923 CN R119C4H7O2PV=>R2OH+HCHO+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 924 CN R139C4H7O2PV=>R2OH+CH3CHO+C2H2T 2.0E+0013 0.000 31000.0 ! DE 925 CN R171C6H11O2PX=>R2OH+CH3CHO+C4H6Z2 1.0E+0013 0.000 27700.0 ! DE 926 R198C3H5O2PV=>R2OH+HCHO+C2H2T 2.0E+0013 0.000 33000.0 ! DE 927 CN R202C6H11O2PX=>R2OH+HCHO+C5H8Z2 1.0E+0013 0.000 28700.0 ! DE 928 CW R217C6H11O2PV=>R2OH+CH3CHO+C4H6Z2 2.0E+0013 0.000 30000.0 ! DE 929 CN R226C4H7O2PV=>R2OH+HCHO+C3H4T 2.0E+0013 0.000 33000.0 ! DE 930 CN R247C6H11O2PV=>R2OH+HCHO+C5H8Z2 2.0E+0013 0.000 31000.0 ! DE 931 CN R261C6H11O2PV=>R2OH+CH3CHO+C4H6T 2.0E+0013 0.000 31000.0 ! DE 932 CN R30C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 933 CN R33C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 934 CW R52C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 935 CW R58C6H11O2PZ=>R2OH+R13CH2CHO+R43C4H7Z 2.0E+0013 0.000 28700.0 ! DE 936 CW R88C4H7O2PZ=>R2OH+R13CH2CHO+R10C2H3V 2.0E+0013 0.000 35500.0 ! DE 937 CN R102C4H7O2PZ=>R2OH+R13CH2CHO+R10C2H3V 2.0E+0013 0.000 35500.0 ! DE 938 CN R158C6H11O2PZ=>R2OH+R13CH2CHO+R122C4H7Y 3.3E+0013 0.000 22500.0 ! DE 939 CN R169C6H11O2PZ=>R2OH+R13CH2CHO+R43C4H7Z 2.0E+0013 0.000 28700.0 ! DE 940 CW R218C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 941 CN R221C6H11O2PZ=>R2OH+R13CH2CHO+R122C4H7Y 3.3E+0013 0.000 22500.0 ! DE 942 CN R249C6H11O2PZ=>R2OH+R13CH2CHO+R72C4H7V 2.0E+0013 0.000 35500.0 ! DE 943 CN R260C6H11O2PZ=>R2OH+R13CH2CHO+R72C4H7V 2.0E+0013 0.000 35500.0 ! DE 944 CN RC4C6H11O2#6P=>R3OOH+C6H10Z#6 8.5E+0012 0.000 26000.0 ! DE 946 CR RC3C6H11O2#6P=>R2OH+C6H10O#6K 1.0E+09 0.000 7500.0 RC3C6H11O2#6P=R55C6H11O2PZ 8.9D+11 0.834 36340.0 RC4C6H11O2#6P=R56C6H11O2PZ 8.9D+11 0.834 36340.0 RC4C6H11O2#6P=R57C6H11O2PZ 8.9D+11 0.834 36340.0 RC5C6H11O2#6P=R58C6H11O2PZ 8.9D+11 0.834 36340.0 RC5C6H11O2#6P=R59C6H11O2PZ 8.9D+11 0.834 36340.0 ! decomposition of R(.)CO free radicals R69C5H9OK=>R20C4H9+B2CO 2.8E+0013 0.000 17150.0 ! DE 953 CN R109C5H9O3KP=>R36C4H9O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 954 CN R117C4H7OK=>R19C3H7+B2CO 2.8E+0013 0.000 17150.0 ! DE 955 CN R121C3H5OK=>R11C2H5+B2CO 2.8E+0013 0.000 17150.0 ! DE 956 CN R135C5H9O3KP=>R33C4H9O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 957 CN R153C5H9O3KP=>R52C4H9O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 958 CN R160C4H7O3KP=>R32C3H7O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 959 CN R180C3H5O3KP=>R16C2H4OOH+B2CO 2.8E+0013 0.000 17150.0 ! DE 960 CN R196C4H7O3KP=>R30C3H7O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 961 CN R219C5H9O3KP=>R54C4H9O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 962 CN R252C4H7O3KP=>R218C3H7O2P+B2CO 2.8E+0013 0.000 17150.0 ! DE 963 CN R189C3H5O3KP=>R2OH+CH3CHO+B2CO 2.8E+0013 0.000 17150.0 ! DE 964 CN ! decomposition to o-rings : ! oxidations : R19C3H7+O2=>C3H6Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 965 CW R20C4H9+O2=>C4H8Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 966 CW R28C4H9+O2=>C4H8Y+R3OOH 2.8E+0012 0.000 5000.0 ! OX 967 CW DUPLICATE R28C4H9+O2=>C4H8Y+R3OOH 1.2E+0012 0.000 5000.0 ! OX 968 CW DUPLICATE R29C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 969 CN R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 970 CW R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 971 CW DUPLICATE R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.2E+0012 0.000 5000.0 ! OX 972 CW DUPLICATE R32C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 973 CW R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 974 CW R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 975 CW DUPLICATE R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 976 CW DUPLICATE R35C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 977 CW DUPLICATE R35C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.2E+0012 0.000 5000.0 ! OX 978 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 979 CW R39C6H11Z+O2=>C6H10Z2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 980 CN DUPLICATE R39C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 981 CN DUPLICATE R40C6H11X+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 15200.0 DUPLICATE R40C6H11X+O2=>C6H10Z2+R3OOH 1.0E+0012 0.000 22730.0 DUPLICATE R41C6H11V+O2=>HCHO+R69C5H9OK 4.6E+0016 -1.390 1010.0 ! OX 984 CN R42C6H11V+O2=>C5H10OA+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 985 CN R43C4H7Z+O2=>C4H6Z2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 986 CN R51C4H9O2P+O2=>C4H8O2PY+R3OOH 2.8E+0012 0.000 5000.0 ! OX 987 CW DUPLICATE R51C4H9O2P+O2=>C4H8O2PY+R3OOH 1.2E+0012 0.000 5000.0 ! OX 988 CW DUPLICATE R52C4H9O2P+O2=>C4H8O2PY+R3OOH 9.7E+0011 0.000 5000.0 ! OX 989 CW R53C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.2E+0012 0.000 5000.0 ! OX 990 CW R53C4H9O2P+O2=>C4H8O2PY+R3OOH 9.7E+0011 0.000 5000.0 ! OX 991 CW R54C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 992 CW R55C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 993 CN R56C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 994 CN R57C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 995 CN R58C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 996 CN R59C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 997 CN R60C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 998 CN DUPLICATE R60C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 999 CN DUPLICATE R61C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1000 CN DUPLICATE R61C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1001 CN DUPLICATE R62C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1002 CN DUPLICATE R62C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1003 CN DUPLICATE R63C6H11O2PV+O2=>HCHO+R109C5H9O3KP 4.6E+0016 -1.390 1010.0 ! OX 1004 CN R67C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1005 CN DUPLICATE R67C6H11Z+O2=>C6H10Z2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1006 CN DUPLICATE R68C6H11V+O2=>CH3CHO+R117C4H7OK 4.6E+0016 -1.390 1010.0 ! OX 1007 CN R69C5H9OK+O2=>C5H8OKZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1008 CN R71C4H7V+O2=>HCHO+R121C3H5OK 4.6E+0016 -1.390 1010.0 ! OX 1009 CN R72C4H7V+O2=>C2H5CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1010 CN R78C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1011 CN DUPLICATE R78C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1012 CN DUPLICATE R79C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1013 CN R81C6H11O2PV+O2=>C5H10O3KP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1014 CN R82C4H7O2PZ+O2=>C4H6O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1015 CN R84C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 7.5E+0010 0.000 2500.0 ! OX 1016 CN DUPLICATE R84C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1017 CN DUPLICATE R85C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1018 CN DUPLICATE R85C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1019 CN DUPLICATE R86C6H11O2PV+O2=>HCHO+R135C5H9O3KP 4.6E+0016 -1.390 1010.0 ! OX 1020 CN R87C6H11O2PV+O2=>C5H10O3AP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1021 CN R88C4H7O2PZ+O2=>C4H6O2PZ2+R3OOH 7.5E+0010 0.000 2500.0 ! OX 1022 CN R90C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1023 CN DUPLICATE R90C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1024 CN DUPLICATE R91C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1025 CN DUPLICATE R91C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1026 CN DUPLICATE R93C6H11O2PV+O2=>C5H10OA+R145CHO3KP 4.6E+0016 -1.390 1010.0 ! OX 1027 CN R94C4H7O2PZ+O2=>C4H6O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1028 CN R96C6H11O2PV+O2=>C5H10O3AP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1029 CN R98C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1030 CN DUPLICATE R98C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1031 CN DUPLICATE R99C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 2.3E+0011 0.000 15200.0 ! OX 1032 CN DUPLICATE R99C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1033 CN DUPLICATE R100C6H11O2PV+O2=>HCHO+R153C5H9O3KP 4.6E+0016 -1.390 1010.0 ! OX 1034 CN R101C6H11O2PV+O2=>C5H10O3AP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1035 CN R102C4H7O2PZ+O2=>C4H6O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1036 CN R104C3H5Y+O2=>C3H4Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1037 CN R108C6H11O2PV+O2=>CH3CHO+R160C4H7O3KP 4.6E+0016 -1.390 1010.0 ! OX 1038 CN R109C5H9O3KP+O2=>C5H8O3KPZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1039 CN R110C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 4.5E+0011 0.000 5000.0 ! OX 1040 CN DUPLICATE R110C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1041 CN DUPLICATE R111C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1042 CN DUPLICATE R111C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1043 CN DUPLICATE R112C6H11O2PV+O2=>C4H8OA+R167C2H3O3KP 4.6E+0016 -1.390 1010.0 ! OX 1044 CN R115C6H11Z+O2=>C6H10Z2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1045 CN R115C6H11Z+O2=>C6H10YZ+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1046 CN R116C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1047 CN R117C4H7OK+O2=>C4H6OKZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 1048 CW R118C4H7O2PX+O2=>C4H6O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1049 CN DUPLICATE R118C4H7O2PX+O2=>C4H6O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1050 CN DUPLICATE R119C4H7O2PV+O2=>HCHO+R180C3H5O3KP 4.6E+0016 -1.390 1010.0 ! OX 1051 CN R120C4H7O2PV+O2=>C3H6O3AP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1052 CN R121C3H5OK+O2=>C3H4OKZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 1053 CW R122C4H7Y+O2=>C4H6Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1054 CN DUPLICATE R122C4H7Y+O2=>C4H6Z2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1055 CN DUPLICATE R126C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1056 CN DUPLICATE R126C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1057 CN DUPLICATE R128C6H11O2PV+O2=>CH3COOOH+R117C4H7OK 4.6E+0016 -1.390 1010.0 ! OX 1058 CN R131C4H7O2PV+O2=>C3H6O3KP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1059 CN R135C5H9O3KP+O2=>C5H8O3KPZ+R3OOH 6.4E+0011 0.000 5000.0 ! OX 1060 CN R138C4H7O2PV+O2=>HCHO+R189C3H5O3KP 4.6E+0016 -1.390 1010.0 ! OX 1061 CN R139C4H7O2PV+O2=>C3H6O3AP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1062 CN R143C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1063 CN DUPLICATE R143C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1064 CN DUPLICATE R148C4H7O2PV+O2=>C2H5CHO+R145CHO3KP 4.6E+0016 -1.390 1010.0 ! OX 1065 CN R152C6H11O2PV+O2=>CH3CHO+R196C4H7O3KP 4.6E+0016 -1.390 1010.0 ! OX 1066 CN R153C5H9O3KP+O2=>C5H8O3KPZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1067 CN R156C3H5V+O2=>CH3CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1068 CN R157C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1069 CN DUPLICATE R157C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1070 CN DUPLICATE R158C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1071 CN R160C4H7O3KP+O2=>C4H6O3KPZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 1072 CW R163C3H5O2PX+O2=>C3H4O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1073 CN R164C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1074 CN DUPLICATE R164C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1075 CN DUPLICATE R164C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1076 CN DUPLICATE R165C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1077 CN DUPLICATE R165C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1078 CN DUPLICATE R166C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1079 CN R168C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1080 CN DUPLICATE R168C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1081 CN DUPLICATE R169C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 4.5E+0011 0.000 5000.0 ! OX 1082 CN R170C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1083 CN DUPLICATE R170C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 4.5E+0011 0.000 5000.0 ! OX 1084 CN DUPLICATE R171C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1085 CN DUPLICATE R171C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1086 CN DUPLICATE R172C6H11O2PV+O2=>HCHO+R219C5H9O3KP 4.6E+0016 -1.390 1010.0 ! OX 1087 CN R173C6H11O2PV+O2=>C5H10O3AP+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1088 CN R175C6H11V+O2=>C4H8OA+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1089 CN R176C6H11X+O2=>C6H10Z2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1090 CN DUPLICATE R176C6H11X+O2=>C6H10Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1091 CN DUPLICATE R176C6H11X+O2=>C6H10YZ+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1092 CN R179C4H7O2PV+O2=>CH3CHO+R167C2H3O3KP 4.6E+0016 -1.390 1010.0 ! OX 1093 CN R180C3H5O3KP+O2=>C3H4O3KPZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 1094 CW R182C4H7V+O2=>CH3CHO+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1095 CN R185C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1096 CN DUPLICATE R185C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1097 CN DUPLICATE R186C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1098 CN R187C4H7O2PY+O2=>C4H6O2PZ2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1099 CN R188C4H7O2PX+O2=>C4H6O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1100 CN DUPLICATE R188C4H7O2PX+O2=>C4H6O2PZ2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1101 CN DUPLICATE R189C3H5O3KP+O2=>C3H4O3KPZ+R3OOH 9.7E+0011 0.000 5000.0 ! OX 1102 CW R192C4H7O2PX+O2=>C4H6O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1103 CN DUPLICATE R192C4H7O2PX+O2=>C4H6O2PZ2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1104 CN DUPLICATE R194C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 7.5E+0010 0.000 2500.0 ! OX 1105 CN DUPLICATE R194C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1106 CN DUPLICATE R195C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 1107 CN R196C4H7O3KP+O2=>C4H6O3KPZ+R3OOH 9.7E+0011 0.000 5000.0 ! OX 1108 CW R197C3H5O2PV+O2=>HCHO+R167C2H3O3KP 4.6E+0016 -1.390 1010.0 ! OX 1109 CN R200C6H11O2PV+O2=>C4H8O3AP+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1110 CN R202C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1111 CN DUPLICATE R202C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1112 CN DUPLICATE R202C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1113 CN DUPLICATE R205C3H5O2PV+O2=>CH3CHO+R145CHO3KP 4.6E+0016 -1.390 1010.0 ! OX 1114 CN R209C6H11O2PV+O2=>C3H6O3AP+R121C3H5OK 4.6E+0016 -1.390 1010.0 ! OX 1115 CN R217C6H11O2PV+O2=>CH3CHO+R252C4H7O3KP 4.6E+0016 -1.390 1010.0 ! OX 1116 CN R218C3H7O2P+O2=>C3H6O2PY+R3OOH 9.7E+0011 0.000 5000.0 ! OX 1117 CW R219C5H9O3KP+O2=>C5H8O3KPZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1118 CN R220C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1119 CN DUPLICATE R220C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 1120 CN DUPLICATE R221C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 4.5E+0011 0.000 5000.0 ! OX 1121 CN R222C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1122 CN DUPLICATE R222C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 2.3E+0011 0.000 15200.0 ! OX 1123 CN DUPLICATE R222C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1124 CN DUPLICATE R223C6H11O2PV+O2=>C4H8O3AP+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1125 CN R225C6H11V+O2=>C2H5CHO+R121C3H5OK 4.6E+0016 -1.390 1010.0 ! OX 1126 CN R229C3H5O2PV+O2=>CH3COOOH+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 1127 CN R232C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1128 CN DUPLICATE R232C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1129 CN DUPLICATE R232C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1130 CN DUPLICATE R236C4H7O2PV+O2=>CH3COOOH+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1131 CN R241C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 1132 CN DUPLICATE R241C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.6E+0012 0.000 15200.0 ! OX 1133 CN DUPLICATE R241C6H11O2PX+O2=>C6H10O2PZ2+R3OOH 1.4E+0012 0.000 15200.0 ! OX 1134 CN DUPLICATE R242C6H11O2PV+O2=>C4H8O3AP+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1135 CN R247C6H11O2PV+O2=>C2H5CHO+R180C3H5O3KP 4.6E+0016 -1.390 1010.0 ! OX 1136 CN R249C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1137 CN R250C6H11Z+O2=>C6H10Z2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1138 CN R251C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1139 CN R252C4H7O3KP+O2=>C4H6O3KPZ+R3OOH 2.8E+0012 0.000 5000.0 ! OX 1140 CW R259C6H11O2PV+O2=>C2H5CHO+R189C3H5O3KP 4.6E+0016 -1.390 1010.0 ! OX 1141 CN R260C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 7.5E+0010 0.000 2500.0 ! OX 1142 CN R261C6H11O2PV+O2=>C3H6O3AP+R121C3H5OK 4.6E+0016 -1.390 1010.0 ! OX 1143 CN R262C3H5V+O2=>HCHO+R14CH3CO 4.6E+0016 -1.390 1010.0 ! OX 1144 CN R270C3H7O2P+O2=>C3H6O2PY+R3OOH 2.3E+0012 0.000 5000.0 ! OX 1145 CW R271C3H7+O2=>C3H6Y+R3OOH 2.3E+0012 0.000 5000.0 ! OX 1146 CW R272C6H11O2PZ+O2=>C6H10O2PZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 1147 CN ! oxidations of R(.)(OH) radicals: ! metathesis : C6H12#6+R1H=>RC1C6H11#6+H2 5.4E+07 2.000 5000.0 ! ME 1149 CN C6H12#6+R2OH=>RC1C6H11#6+H2O 1.6E+07 2.000 -765.0 ! ME 1150 CN !C6H12#6+R3OOH=>RC1C6H11#6+H2O2 2.40E+12 0.000 15500.0 ! ME 1151 CN C6H12#6+R3OOH=>RC1C6H11#6+H2O2 4.80E+12 0.000 15500.0 C6H12#6+R4CH3=>RC1C6H11#6+CH4 1.2E+12 0.000 9600.0 ! ME 1152 CN C6H12#6+R5CHO=>RC1C6H11#6+HCHO 6.5E+07 1.900 17000.0 ! ME 1153 CN C6H12#6+R6CH2OH=>RC1C6H11#6+CH3OH 3.6E+02 2.950 12000.0 ! ME 1154 CN C6H12#6+R7CH3O=>RC1C6H11#6+CH3OH 8.7E+11 0.000 4500.0 ! ME 1155 CN C6H12#6+R8CH3OO=>RC1C6H11#6+CH3OOH 1.8E+13 0.000 17500.0 ! ME 1156 CN C6H12#6+R11C2H5=>RC1C6H11#6+C2H6 1.2E+12 0.000 11000.0 ! ME 1157 CN C6H12#6+R271C3H7=>RC1C6H11#6+C3H8 1.7E-02 4.200 8000.0 ! ME 1158 CN C6H12#6+RC2C6H11O2#6U=>RC1C6H11#6+C6H12O2#6P 7.20E+13 0.000 17500.0 ! (A x 2) C6H12#6+R10C2H3V=>RC1C6H11#6+C2H4Z 6.0E+12 0.00 6900. ! combinations : R1H+R271C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 1159 KB R2OH+R271C3H7=>C3H7OH 5.9E+0012 0.000 0.0 ! CO 1160 KB R3OOH+R271C3H7=>C3H8O2P 4.8E+0012 0.000 0.0 ! CO 1161 KB R4CH3+R271C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 1162 KB R5CHO+R271C3H7=>C4H8OA 5.2E+0012 0.000 0.0 ! CO 1163 KB R6CH2OH+R271C3H7=>C4H10OL 5.1E+0012 0.000 0.0 ! CO 1164 KB R11C2H5+R271C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 1165 KB R271C3H7+R271C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 1166 KB R104C3H5Y+R3OOH=>C3H6O2PZ 4.0E+0015 -0.800 0.0 ! CO 1167 CN R122C4H7Y+R3OOH=>C4H8O2PZ 4.0E+0015 -0.800 0.0 ! CO 1168 CN R184C3H5O2PY+R3OOH=>C3H6O4P2Z 4.0E+0015 -0.800 0.0 ! CO 1169 CN R187C4H7O2PY+R3OOH=>C4H8O4P2Z 4.0E+0015 -0.800 0.0 ! CO 1170 CN ! dismutations : R26C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1171 CN R27C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1172 CN R37C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1173 CN R38C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1174 CN R64C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1175 CN R65C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1176 CN R66C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1177 CN R70C4H7O2UZ+R3OOH=>C4H8O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1178 CN R80C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1179 CN R114C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1180 CN R127C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1181 CN R130C4H7O2UZ+R3OOH=>C4H8O2PY+O2 2.0E+0011 0.000 -1300.0 ! DI 1182 CN R137C4H7O2UZ+R3OOH=>C4H8O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1183 CN R144C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1184 CN R155C3H5O2UZ+R3OOH=>C3H6O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1185 CN R159C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1186 CN R174C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1187 CN R181C4H7O2UZ+R3OOH=>C4H8O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1188 CN R191C4H7O2UZ+R3OOH=>C4H8O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1189 CN R193C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1190 CN R208C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1191 CN R224C6H11O2UZ+R3OOH=>C6H12O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1192 CN R228C3H5O2UZ+R3OOH=>C3H6O2PY+O2 2.0E+0011 0.000 -1300.0 ! DI 1193 CN R235C4H7O2UZ+R3OOH=>C4H8O2PY+O2 2.0E+0011 0.000 -1300.0 ! DI 1194 CN R248C3H5O2UZ+R3OOH=>C3H6O2PZ+O2 2.0E+0011 0.000 -1300.0 ! DI 1195 CN R254C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1196 CN R40C6H11X+R3OOH=>C6H12Z+O2 2.5E+0010 1.000 3460.0 ! DI 1197 CN R62C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1198 CN R79C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1199 CN R85C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1200 CN R91C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1201 CN R99C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1202 CN R104C3H5Y+R3OOH=>C3H6Y+O2 2.5E+0010 1.000 3460.0 ! DI 1203 CN R118C4H7O2PX+R3OOH=>C4H8O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1204 CN R122C4H7Y+R3OOH=>C4H8Y+O2 2.5E+0010 1.000 3460.0 ! DI 1205 CN R163C3H5O2PX+R3OOH=>C3H6O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1206 CN R164C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1207 CN R171C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1208 CN R176C6H11X+R3OOH=>C6H12Z+O2 2.5E+0010 1.000 3460.0 ! DI 1209 CN R184C3H5O2PY+R3OOH=>C3H6O2PY+O2 2.5E+0010 1.000 3460.0 ! DI 1210 CN R187C4H7O2PY+R3OOH=>C4H8O2PY+O2 2.5E+0010 1.000 3460.0 ! DI 1211 CN R188C4H7O2PX+R3OOH=>C4H8O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1212 CN R192C4H7O2PX+R3OOH=>C4H8O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1213 CN R202C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1214 CN R222C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1215 CN R232C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1216 CN R241C6H11O2PX+R3OOH=>C6H12O2PZ+O2 2.5E+0010 1.000 3460.0 ! DI 1217 CN RC2C6H11O2#6U+R3OOH=>C6H12O2#6P+O2 2.0E+0011 0.000 -1300.0 ! DI 1218 CN !RC2C6H11O2#6U+RC2C6H11O2#6U=>C6H10O#6K+C6H12O#6L+O2 1.4E+0010 0.000 -725.0 ! DI 1219 RC2C6H11O2#6U+RC2C6H11O2#6U=>C6H10O#6K+C6H12O#6L+O2 6.3E+0010 0.000 -725.0 ! increased A RC2C6H11O2#6U+R8CH3OO=>C6H10O#6K+CH3OH+O2 1.4E+0010 0.000 -725.0 ! DI 1220 RC2C6H11O2#6U+R8CH3OO=>C6H12O#6L+HCHO+O2 1.4E+0010 0.000 -725.0 ! DI 1221 RC2C6H11O2#6U+R17C2H5OO=>C6H10O#6K+C2H5OH+O2 1.4E+0010 0.000 -725.0 ! DI 1222 RC2C6H11O2#6U+R17C2H5OO=>C6H12O#6L+CH3CHO+O2 1.4E+0010 0.000 -725.0 ! DI 1223 RC2C6H11O2#6U+R26C3H7O2U=>C6H10O#6K+C3H7OH+O2 1.4E+0010 0.000 -725.0 ! DI 1224 RC2C6H11O2#6U+R26C3H7O2U=>C6H12O#6L+C2H5CHO+O2 1.4E+0010 0.000 -725.0 ! DI 1225 RC2C6H11O2#6U+R27C4H9O2U=>C6H10O#6K+C4H10OL+O2 1.4E+0010 0.000 -725.0 ! DI 1226 RC2C6H11O2#6U+R27C4H9O2U=>C6H12O#6L+C4H8OA+O2 1.4E+0010 0.000 -725.0 ! DI 1227 RC2C6H11O2#6U+R37C4H9O2U=>C6H10O#6K+C4H10OL+O2 1.4E+0010 0.000 -725.0 ! DI 1228 RC2C6H11O2#6U+R37C4H9O2U=>C6H12O#6L+C3H8CO+O2 1.4E+0010 0.000 -725.0 ! DI 1229 RC2C6H11O2#6U+R254C3H7O2U=>C6H10O#6K+C3H7OH+O2 1.4E+0010 0.000 -725.0 ! DI 1230 RC2C6H11O2#6U+R254C3H7O2U=>C6H12O#6L+C2H6CO+O2 1.4E+0010 0.000 -725.0 ! DI 1231 ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition C3H6O2PZ=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 1232 C4H8O2PZ=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 1233 C3H6O2PY=>R2OH+R1H+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 1234 C4H8O2PY=>R2OH+R4CH3+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 1235 C3H8O2P=>R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DHP 1236 C4H10O2P=>R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 1237 C6H12O2PZ=>R2OH+R19C3H7+C2H3CHOZ 1.5E+0016 0.000 43000.0 ! DHP 1238 C6H10O2PZ2=>R2OH+R14CH3CO+C2H2T+C2H4Z 1.5E+0016 0.000 43000.0 ! DHP 1239 C5H8O2PZ2=>R2OH+R5CHO+C2H2T+C2H4Z 1.5E+0016 0.000 43000.0 ! DHP 1240 C4H6O2PZ2=>R2OH+R14CH3CO+C2H2T 1.5E+0016 0.000 43000.0 ! DHP 1241 C3H4O2PZ2=>R2OH+R5CHO+C2H2T 1.5E+0016 0.000 43000.0 ! DHP 1242 ! Alcoholhydroperoxide decomposition ! Dihydroperoxide decomposition C4H8O4P2Z=>R2OH+R2OH+HCHO+C2H2T+HCHO 1.5E+0016 0.000 43000.0 ! DKD 1243 C3H6O4P2Z=>R2OH+R2OH+CH2COZ+HCHO 1.5E+0016 0.000 43000.0 ! DKD 1244 C4H8O4P2Z=>R2OH+R2OH+CH2COZ+CH3CHO 1.5E+0016 0.000 43000.0 ! DKD 1245 C3H6O4P2Z=>R2OH+R3OOH+HCHO+C2H2T 1.5E+0016 0.000 43000.0 ! DKD 1246 C4H8O4P2Z=>R2OH+R3OOH+CH2COZ+C2H4Z 1.5E+0016 0.000 43000.0 ! DKD 1247 ! Ketohydroperoxide decomposition C3H6O3KP=>B2CO+R2OH+R4CH3+HCHO 1.5E+0016 0.000 43000.0 ! DKP 1248 C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DKP 1249 C5H10O3KP=>B2CO+R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DKP 1250 C6H10O3KPZ=>R2OH+R5CHO+B2CO+2C2H4Z 1.5E+0016 0.000 43000.0 ! KPZ 1251 C4H6O3KPZ=>R2OH+R5CHO+B2CO+C2H4Z 1.5E+0016 0.000 43000.0 ! KPZ 1252 C3H4O3KPZ=>R2OH+R13CH2CHO+B2CO 1.5E+0016 0.000 43000.0 ! KPZ 1253 C5H8O3KPZ=>R2OH+R13CH2CHO+B2CO+C2H4Z 1.5E+0016 0.000 43000.0 ! KPZ 1254 ! Aldohydroperoxide decomposition C5H10O3AP=>R2OH+CH3CHO+C2H4Z+R5CHO 1.5E+0016 0.000 43000.0 ! DAP 1255 C3H6O3AP=>R2OH+CH3CHO+R5CHO 1.5E+0016 0.000 43000.0 ! DAP 1256 C4H8O3AP=>R2OH+CH3CHO+R13CH2CHO 1.5E+0016 0.000 43000.0 ! DAP 1257 ! Peroxy-ester decomposition ! Hydroperoxy ring decomposition ! Alkane reactions C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! MH 1258 DUPLICATE C3H8+R1H=>H2+R19C3H7 9.0E+0006 2.000 5000.0 ! MH 1259 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! MH 1260 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 2.6E+0006 2.000 -765.0 ! MH 1261 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! MH 1262 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 4.0E+0011 0.000 15500.0 ! MH 1263 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! MH 1264 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 2.0E+0011 0.000 9600.0 ! MH 1265 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 1.2E+0013 0.000 20000.0 ! MH 1266 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 3.0E+0012 0.000 17500.0 ! MH 1267 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! MH 1268 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 2.0E+0011 0.000 11000.0 ! MH 1269 DUPLICATE C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! MH 1270 DUPLICATE C4H10+R1H=>H2+R20C4H9 1.8E+0007 2.000 5000.0 ! MH 1271 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! MH 1272 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.2E+0006 2.000 -765.0 ! MH 1273 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! MH 1274 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 8.0E+0011 0.000 15500.0 ! MH 1275 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! MH 1276 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 4.0E+0011 0.000 9600.0 ! MH 1277 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! MH 1278 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 6.0E+0012 0.000 17500.0 ! MH 1279 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! MH 1280 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 4.0E+0011 0.000 11000.0 ! MH 1281 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 1282 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! MH 1283 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 1284 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! MH 1285 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 1286 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! MH 1287 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 1288 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! MH 1289 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 1290 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 9.0E+0012 0.000 17500.0 ! MH 1291 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 1292 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! MH 1293 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 1294 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 3.6E+0007 2.000 5000.0 ! MH 1295 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 1296 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 1.0E+0007 2.000 -765.0 ! MH 1297 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 1298 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.6E+0012 0.000 15500.0 ! MH 1299 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 1300 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 8.0E+0011 0.000 9600.0 ! MH 1301 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 1302 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 17500.0 ! MH 1303 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 1304 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 8.0E+0011 0.000 11000.0 ! MH 1305 DUPLICATE ! O-ring decomposition C6H12O#6L+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 1306 DUPLICATE C6H12O#6L+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 1307 DUPLICATE C6H12O#6L+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 1308 DUPLICATE C6H12O#6L+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 1309 DUPLICATE C6H12O#6L+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 1310 DUPLICATE C6H12O#6L+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 1311 DUPLICATE C6H12O#6L+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 1312 DUPLICATE C6H12O#6L+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 1313 DUPLICATE C6H12O#6L+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 1314 DUPLICATE C6H12O#6L+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 1315 DUPLICATE C6H12O#6L+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 1316 DUPLICATE C6H12O#6L+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 1317 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 1318 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 1319 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 1320 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 1321 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 1322 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 1323 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 1324 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 1325 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 1326 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 1327 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 1328 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 1329 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 1330 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 1331 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 1332 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 1333 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 1334 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 1335 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 1336 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 1337 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 1338 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 1339 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 1340 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 1341 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 1342 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 1343 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 1344 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 1345 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 1346 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 1347 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 1348 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 1349 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 1350 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 1351 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 1352 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 1353 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes ! decompositions of cyclo-ether radicals ! Addition of oxygen on cyclo-ether radicals ! O2 elimination ! Isomerization ! Cylo-ether keto-hydroperoxide ester formation ! Decomposition of cylo-ether keto-hydroperoxide ester ! Isomerization of peroxy-radicals !Addition of oxygen on cyclo-peroxy radicals ! Formation of cyclo-ether ketohydroperoxydes ! Decomposition of cyclo-ether ketohydroperoxydes ! Olefin reactions ! addition of H and CH3 on olefins C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 1354 DUPLICATE C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 1355 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 1356 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 1357 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 1358 C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 1359 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 1360 C6H12Z+R1H=>2C2H4Z+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 1361 ! addition of OH on olefins C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 1362 C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 1363 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 1364 C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 1365 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 1366 C6H12Z+R2OH=>HCHO+R4CH3+2C2H4Z 1.4E+0012 0.000 -1040.0 ! FOH 1367 ! addition of O on olefins C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 1368 C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 1368 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 1368 ! retroene reactions C6H12Z=C3H6Y+C3H6Y 8.0E+0012 0.000 56500.0 ! RTZ 1368 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 1369 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 1370 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 1371 ! olefin to dienes C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 1372 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 1373 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 1374 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 1375 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 1376 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 1377 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 1378 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 1379 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 1380 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 1381 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 1382 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 1383 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 1384 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 1385 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 1386 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 1387 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 1388 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 1389 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 1390 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 1391 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 1392 DUPLICATE ! Metathesis with YH C3H6Y+R1H<=>R104C3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 1393 C3H6Y+R2OH<=>R104C3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 1394 C3H6Y+R3OOH<=>R104C3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 1395 C3H6Y+R4CH3<=>R104C3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 1396 C3H6Y+R8CH3OO<=>R104C3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 1397 C3H6Y+R11C2H5<=>R104C3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 1398 C4H8Y+R1H<=>R122C4H7Y+H2 5.4E+0004 2.500 -1900.0 ! MES 1399 DUPLICATE C4H8Y+R1H=>R122C4H7Y+H2 2.9E+0007 2.000 7700.0 ! MES 1400 DUPLICATE C4H8Y+R2OH=>R122C4H7Y+H2O 3.0E+0006 2.000 -1520.0 ! MES 1401 DUPLICATE C4H8Y+R2OH=>R122C4H7Y+H2O 2.7E+0006 2.000 450.0 ! MES 1402 DUPLICATE C4H8Y+R3OOH=>R122C4H7Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 1403 DUPLICATE C4H8Y+R3OOH=>R122C4H7Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 1404 DUPLICATE C4H8Y+R4CH3=>R122C4H7Y+CH4 1.0E+0011 0.000 7300.0 ! MES 1405 DUPLICATE C4H8Y+R4CH3=>R122C4H7Y+CH4 3.0E-0001 4.000 8200.0 ! MES 1406 DUPLICATE C4H8Y+R8CH3OO=>R122C4H7Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 1407 DUPLICATE C4H8Y+R8CH3OO=>R122C4H7Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 1408 DUPLICATE C4H8Y+R11C2H5=>R122C4H7Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 1409 DUPLICATE C4H8Y+R11C2H5=>R122C4H7Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 1410 DUPLICATE C3H6Y+B1O=>R104C3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 1411 C4H8Y+B1O=>R122C4H7Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 1412 DUPLICATE C4H8Y+B1O=>R122C4H7Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 1413 DUPLICATE ! Addition of .Y on YH ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 2.9E+0007 2.000 7700.0 ! MOL 1414 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Y 1.8E+0007 2.000 5000.0 ! MOL 1415 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 2.4E+0006 2.000 6525.0 ! MOL 1416 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 2.7E+0006 2.000 450.0 ! MOL 1417 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Y 5.2E+0006 2.000 -765.0 ! MOL 1418 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 4.0E+0005 2.000 -475.0 ! MOL 1419 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 6.0E+0011 0.000 17000.0 ! MOL 1420 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 8.0E+0011 0.000 15500.0 ! MOL 1421 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 5.4E+0004 2.000 15025.0 ! MOL 1422 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 3.0E-0001 4.000 8200.0 ! MOL 1423 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 4.0E+0011 0.000 9600.0 ! MOL 1424 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 3.9E+0004 2.000 7525.0 ! MOL 1425 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 1.6E+0011 0.000 7300.0 ! MOL 1426 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 2.9E+0011 0.000 4500.0 ! MOL 1427 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 0.0E+0000 0.000 0.0 ! MOL 1428 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 3.0E+0011 0.000 13500.0 ! MOL 1429 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 4.0E+0011 0.000 11000.0 ! MOL 1430 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 2.3E+0004 2.000 10525.0 ! MOL 1431 C4H10OL+R1H=>H2+R2OH+C4H8Y 2.9E+0007 2.000 7700.0 ! MOL 1432 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Y 2.7E+0007 2.000 5000.0 ! MOL 1433 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 2.4E+0006 2.000 6525.0 ! MOL 1434 C4H10OL+R2OH=>H2O+R2OH+C4H8Y 2.7E+0006 2.000 450.0 ! MOL 1435 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Y 7.8E+0006 2.000 -765.0 ! MOL 1436 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 4.0E+0005 2.000 -475.0 ! MOL 1437 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 6.0E+0011 0.000 17000.0 ! MOL 1438 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 1.2E+0012 0.000 15500.0 ! MOL 1439 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 5.4E+0004 2.000 15025.0 ! MOL 1440 C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 3.0E-0001 4.000 8200.0 ! MOL 1441 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 6.0E+0011 0.000 9600.0 ! MOL 1442 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 3.9E+0004 2.000 7525.0 ! MOL 1443 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 1.6E+0011 0.000 7300.0 ! MOL 1444 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 4.4E+0011 0.000 4500.0 ! MOL 1445 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 0.0E+0000 0.000 0.0 ! MOL 1446 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 3.0E+0011 0.000 13500.0 ! MOL 1447 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 6.0E+0011 0.000 11000.0 ! MOL 1448 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 2.3E+0004 2.000 10525.0 ! MOL 1449 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 1450 DUPLICATE C3H7OH+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 1451 DUPLICATE C3H7OH+B1O=>R2OH+R11C2H5+HCHO 1.3E+0006 2.000 5025.0 ! MOL 1452 C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 1453 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 1454 DUPLICATE C4H10OL+B1O=>R2OH+R19C3H7+HCHO 1.3E+0006 2.000 5025.0 ! MOL 1455 ! Aldehydes metathesis C2H5CHO+R1H=>H2+R121C3H5OK 4.0E+0013 0.000 4200.0 ! ADZ 1456 C2H5CHO+R2OH=>H2O+R121C3H5OK 4.2E+0012 0.000 500.0 ! ADZ 1457 C2H5CHO+R3OOH=>H2O2+R121C3H5OK 1.0E+0012 0.000 10000.0 ! ADZ 1458 C2H5CHO+R4CH3=>CH4+R121C3H5OK 2.0E-0006 5.600 2500.0 ! ADZ 1459 C2H5CHO+R11C2H5=>C2H6+R121C3H5OK 1.3E+0012 0.000 8500.0 ! ADZ 1460 C4H8OA+R1H=>H2+R117C4H7OK 4.0E+0013 0.000 4200.0 ! ADZ 1461 C4H8OA+R2OH=>H2O+R117C4H7OK 4.2E+0012 0.000 500.0 ! ADZ 1462 C4H8OA+R3OOH=>H2O2+R117C4H7OK 1.0E+0012 0.000 10000.0 ! ADZ 1463 C4H8OA+R4CH3=>CH4+R117C4H7OK 2.0E-0006 5.600 2500.0 ! ADZ 1464 C4H8OA+R11C2H5=>C2H6+R117C4H7OK 1.3E+0012 0.000 8500.0 ! ADZ 1465 C5H10OA+R1H=>H2+R69C5H9OK 4.0E+0013 0.000 4200.0 ! ADZ 1466 C5H10OA+R2OH=>H2O+R69C5H9OK 4.2E+0012 0.000 500.0 ! ADZ 1467 C5H10OA+R3OOH=>H2O2+R69C5H9OK 1.0E+0012 0.000 10000.0 ! ADZ 1468 C5H10OA+R4CH3=>CH4+R69C5H9OK 2.0E-0006 5.600 2500.0 ! ADZ 1469 C5H10OA+R11C2H5=>C2H6+R69C5H9OK 1.3E+0012 0.000 8500.0 ! ADZ 1470 C6H10OAZ+R1H=>H2+RC6H9OZ 4.0E+0013 0.000 4200.0 ! ADZ 1471 C6H10OAZ+R2OH=>H2O+RC6H9OZ 4.2E+0012 0.000 500.0 ! ADZ 1472 C6H10OAZ+R3OOH=>H2O2+RC6H9OZ 1.0E+0012 0.000 10000.0 ! ADZ 1473 C6H10OAZ+R4CH3=>CH4+RC6H9OZ 2.0E-0006 5.600 2500.0 ! ADZ 1474 C6H10OAZ+R11C2H5=>C2H6+RC6H9OZ 1.3E+0012 0.000 8500.0 ! ADZ 1475 C6H10OAZ+B1O=>R2OH+RC6H9OZ 1.4E+13 0.0 2300. C6H10OAZ+R7CH3O=>CH3OH+RC6H9OZ 2.4E+11 0.0 1800. ! consider also secondary allylic H (ZS) C6H10OAZ+R1H=H2+R2C6H9OZ 5.4E+04 2.50 -1900.0 C6H10OAZ+R2OH=H2O+R2C6H9OZ 3.0E+06 2.00 -1520.0 C6H10OAZ+R3OOH=H2O2+R2C6H9OZ 6.4E+03 2.60 12400.0 C6H10OAZ+R4CH3=CH4+R2C6H9OZ 1.0E+11 0.00 7300.0 C6H10OAZ+R11C2H5=C2H6+R2C6H9OZ 1.48E+01 3.50 4140.0 C6H10OAZ+R10C2H3V=C2H4Z+R2C6H9OZ 1.0E+12 0.00 6900. C6H10OAZ+B1O=R2OH+R2C6H9OZ 8.8E+10 0.70 3250. C4H6OAZ+R1H=>H2+RC4H5OZ 4.0E+0013 0.000 4200.0 ! ADZ 1476 C4H6OAZ+R2OH=>H2O+RC4H5OZ 4.2E+0012 0.000 500.0 ! ADZ 1477 C4H6OAZ+R3OOH=>H2O2+RC4H5OZ 1.0E+0012 0.000 10000.0 ! ADZ 1478 C4H6OAZ+R4CH3=>CH4+RC4H5OZ 2.0E-0006 5.600 2500.0 ! ADZ 1479 C4H6OAZ+R11C2H5=>C2H6+RC4H5OZ 1.3E+0012 0.000 8500.0 ! ADZ 1480 ! Keto radicals decomposition RC6H9OZ=>B2CO+C3H6Y+R10C2H3V 1.8E+14 0.000 15600.0 RC4H5OZ=>C2H2T+B2CO+R4CH3 1.8E+0014 0.000 15600.0 ! COR 1482 ! add decomposition for R2C6H9OZ C4H6Z2+R13CH2CHO<=>R2C6H9OZ 3.52E+04 2.48 6130. ! keto radicals addition to O2 RC6H9OZ+O2=>RC6H9O3Z 3.0E+0019 -2.500 0.0 ! COR 1483 RC4H5OZ+O2=>RC4H5O3Z 3.0E+0019 -2.500 0.0 ! COR 1484 ! Peracide radical decomposition RC6H9O3Z=>C5H8Z2+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 1485 RC4H5O3Z=>C3H4Z2+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 1486 ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 1487 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 1488 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 1489 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 1490 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 1491 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 1492 C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 1493 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 1494 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 1495 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 1496 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 1497 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 1498 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 1499 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 1500 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 1501 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 1502 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 1503 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 1504 DUPLICATE C5H8OKZ+R1H=>H2+R104C3H5Y+CH2COZ 2.9E+0007 2.000 7700.0 ! MKZ 1505 DUPLICATE C5H8OKZ+R1H=>H2+R104C3H5Y+CH2COZ 5.4E+0004 2.500 -1900.0 ! MKZ 1506 DUPLICATE C5H8OKZ+R2OH=>H2O+R104C3H5Y+CH2COZ 2.7E+0006 2.000 450.0 ! MKZ 1507 DUPLICATE C5H8OKZ+R2OH=>H2O+R104C3H5Y+CH2COZ 3.0E+0006 2.000 -1520.0 ! MKZ 1508 DUPLICATE C5H8OKZ+R3OOH=>H2O2+R104C3H5Y+CH2COZ 6.0E+0011 0.000 17000.0 ! MKZ 1509 DUPLICATE C5H8OKZ+R3OOH=>H2O2+R104C3H5Y+CH2COZ 6.4E+0003 2.600 12400.0 ! MKZ 1510 DUPLICATE C5H8OKZ+R4CH3=>CH4+R104C3H5Y+CH2COZ 3.0E-0001 4.000 8200.0 ! MKZ 1511 DUPLICATE C5H8OKZ+R4CH3=>CH4+R104C3H5Y+CH2COZ 1.0E+0011 0.000 7300.0 ! MKZ 1512 DUPLICATE C5H8OKZ+R8CH3OO=>CH3OOH+R104C3H5Y+CH2COZ 6.0E+0012 0.000 20000.0 ! MKZ 1513 DUPLICATE C5H8OKZ+R8CH3OO=>CH3OOH+R104C3H5Y+CH2COZ 1.0E+0012 0.000 14550.0 ! MKZ 1514 DUPLICATE C5H8OKZ+R11C2H5=>C2H6+R104C3H5Y+CH2COZ 3.0E+0011 0.000 13500.0 ! MKZ 1515 DUPLICATE C5H8OKZ+R11C2H5=>C2H6+R104C3H5Y+CH2COZ 1.5E+0000 3.500 4140.0 ! MKZ 1516 DUPLICATE C6H10OKZ+R1H=>H2+R122C4H7Y+CH2COZ 2.9E+0007 2.000 7700.0 ! MKZ 1517 DUPLICATE C6H10OKZ+R1H=>H2+R122C4H7Y+CH2COZ 5.4E+0004 2.500 -1900.0 ! MKZ 1518 DUPLICATE C6H10OKZ+R1H=>H2+R122C4H7Y+CH2COZ 9.0E+0006 2.000 5000.0 ! MKZ 1519 DUPLICATE C6H10OKZ+R2OH=>H2O+R122C4H7Y+CH2COZ 2.7E+0006 2.000 450.0 ! MKZ 1520 DUPLICATE C6H10OKZ+R2OH=>H2O+R122C4H7Y+CH2COZ 3.0E+0006 2.000 -1520.0 ! MKZ 1521 DUPLICATE C6H10OKZ+R2OH=>H2O+R122C4H7Y+CH2COZ 2.6E+0006 2.000 -765.0 ! MKZ 1522 DUPLICATE C6H10OKZ+R3OOH=>H2O2+R122C4H7Y+CH2COZ 6.0E+0011 0.000 17000.0 ! MKZ 1523 DUPLICATE C6H10OKZ+R3OOH=>H2O2+R122C4H7Y+CH2COZ 6.4E+0003 2.600 12400.0 ! MKZ 1524 DUPLICATE C6H10OKZ+R3OOH=>H2O2+R122C4H7Y+CH2COZ 4.0E+0011 0.000 15500.0 ! MKZ 1525 DUPLICATE C6H10OKZ+R4CH3=>CH4+R122C4H7Y+CH2COZ 3.0E-0001 4.000 8200.0 ! MKZ 1526 DUPLICATE C6H10OKZ+R4CH3=>CH4+R122C4H7Y+CH2COZ 1.0E+0011 0.000 7300.0 ! MKZ 1527 DUPLICATE C6H10OKZ+R4CH3=>CH4+R122C4H7Y+CH2COZ 2.0E+0011 0.000 9600.0 ! MKZ 1528 DUPLICATE C6H10OKZ+R8CH3OO=>CH3OOH+R122C4H7Y+CH2COZ 6.0E+0012 0.000 20000.0 ! MKZ 1529 DUPLICATE C6H10OKZ+R8CH3OO=>CH3OOH+R122C4H7Y+CH2COZ 1.0E+0012 0.000 14550.0 ! MKZ 1530 DUPLICATE C6H10OKZ+R8CH3OO=>CH3OOH+R122C4H7Y+CH2COZ 3.0E+0012 0.000 17500.0 ! MKZ 1531 DUPLICATE C6H10OKZ+R11C2H5=>C2H6+R122C4H7Y+CH2COZ 3.0E+0011 0.000 13500.0 ! MKZ 1532 DUPLICATE C6H10OKZ+R11C2H5=>C2H6+R122C4H7Y+CH2COZ 1.5E+0000 3.500 4140.0 ! MKZ 1533 DUPLICATE C6H10OKZ+R11C2H5=>C2H6+R122C4H7Y+CH2COZ 2.0E+0011 0.000 11000.0 ! MKZ 1534 DUPLICATE C4H6OKZ+R1H=>H2+R10C2H3V+CH2COZ 2.9E+0007 2.000 7700.0 ! MKZ 1535 C4H6OKZ+R2OH=>H2O+R10C2H3V+CH2COZ 2.7E+0006 2.000 450.0 ! MKZ 1536 C4H6OKZ+R3OOH=>H2O2+R10C2H3V+CH2COZ 6.0E+0011 0.000 17000.0 ! MKZ 1537 C4H6OKZ+R4CH3=>CH4+R10C2H3V+CH2COZ 3.0E-0001 4.000 8200.0 ! MKZ 1538 C4H6OKZ+R8CH3OO=>CH3OOH+R10C2H3V+CH2COZ 6.0E+0012 0.000 20000.0 ! MKZ 1539 C4H6OKZ+R11C2H5=>C2H6+R10C2H3V+CH2COZ 3.0E+0011 0.000 13500.0 ! MKZ 1540 C3H4OKZ+R1H=>H2+R10C2H3V+B2CO 2.9E+0007 2.000 7700.0 ! MKZ 1541 C3H4OKZ+R2OH=>H2O+R10C2H3V+B2CO 2.7E+0006 2.000 450.0 ! MKZ 1542 C3H4OKZ+R3OOH=>H2O2+R10C2H3V+B2CO 6.0E+0011 0.000 17000.0 ! MKZ 1543 C3H4OKZ+R4CH3=>CH4+R10C2H3V+B2CO 3.0E-0001 4.000 8200.0 ! MKZ 1544 C3H4OKZ+R8CH3OO=>CH3OOH+R10C2H3V+B2CO 6.0E+0012 0.000 20000.0 ! MKZ 1545 C3H4OKZ+R11C2H5=>C2H6+R10C2H3V+B2CO 3.0E+0011 0.000 13500.0 ! MKZ 1546 ! Unsaturated ester reactions ! Esters metatesis ! Ester with aldehyde function metathesis ! Ester with ceton function metathesis ! Addition on unsaturated esters ! Carboxylic acid reactions ! Carboxylic acid metathesis ! Carboxylic acid decomposition ! Alkohol ene to dienes ! Additions on dienes ! corrected rate k's ! this rxn is in butadiene submech already !C4H6Z2+R2OH=>R104C3H5Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 1547 C6H10Z2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 1548 C6H10Z2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 1549 C6H10Z2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 1550 C6H10Z2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1551 C6H10Z2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1552 C6H10Z2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 1553 C5H8Z2+R2OH=>R122C4H7Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 1554 C3H4Z2+R2OH=>R10C2H3V+HCHO 1.4E+0012 0.000 -1040.0 ! AD 1555 C6H10YZ+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 1556 C6H10YZ+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 1557 C6H10YZ+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 1558 C6H10YZ+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1559 C6H10YZ+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 1560 C6H10YZ+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 1561 ! Diels Alder ! .Y termination ! Pascal C0 C2 lumped data base ********************************************* ! VERSION X.X 01/2002 ************************************************** !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! R1H+R1H+M=H2+M 1.87E18 -1.00 0.0 !(1,-1)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ !REACTIONS DE B4CH! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 !(3,-3)! N2/.4/ O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ HE/0.35/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !REACTIONS DE B5CH2! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2HT+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2T+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !REACTIONS DE R4CH3! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 !(8,-8)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2T+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !REACTIONS DE CH4! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !REACTIONS DE R9C2HT! R9C2HT+B6CH2=C2H2T+B4CH 1.8E13 0. 0. !(21,-21)! R9C2HT+B5CH2=C2H2T+B4CH 1.8E13 0. 0. !(22,-22)! R9C2HT+CH4=C2H2T+R4CH3 1.2E12 0. 0. !(23,-23)! !REACTIONS DE C2H2T! C2H2T+M=R9C2HT+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H2T+R1H=R9C2HT+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3V! R10C2H3V(+M)=C2H2T+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2T+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2T+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2T+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2T 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2HT=2C2H2T 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2T 9.6E11 0. 0. !(32,-32)! !REACTIONS DE C2H4Z! C2H4Z+M=C2H2T+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37) BAULCH94! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2HT=C2H2T+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2T+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !REACTIONS DE C2H6! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2HT=C2H2T+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !REACTIONS DE B1O! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2HT=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2T=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2T=R12CHCOV+R1H 5.06E06 2.1 1.6E3 !(65,-65)! B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !REACTIONS DE R2OH! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 !(77,-77)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 !(78,-78)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! R2OH+R9C2HT=C2H2T+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2HT=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2HT=R12CHCOV+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2T=R9C2HT+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2T=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2T=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2T+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !REACTIONS DE H2O! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIONS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2HT=C2H2T+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !REACTIONS DE HCHO! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E7 1.63 -1.06E3 !(131,-131) ; nouvelles données M. Cord ! !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 !(132,-132)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2HT=HCHO+C2H2T 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !REACTIONS DE R6CH2OH! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2HT=C2H2T+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2HT=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2HT=C2H2T+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2T=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !REACTIONS DE CH3OH! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2HT=C2H2T+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2HT=C2H2T+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !REACTIONS DE R12CHCOVD! R12CHCOV+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOV+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOV+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOV+B5CH2=R9C2HT+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOV+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOV+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOV+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !REACTIONS DE CH2COZD! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOV+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOV+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOV+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOV+H2O 7.5E12 0. 2.0E3 !(199,-199)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !REACTIONS DE R14CH3CO! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3!(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3!(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !REACTIONS DE R13CH2CHO! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3!(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3!(214,-214)! !REACTIONS DE CH3CHO! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !REACTIONS DE C2H4O#! C2H4OE#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4OE#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4OE#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4OE#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4OE#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4OE#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4OE#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4OE#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4OE#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4OE#3+R9C2HT=C2H2T+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4OE#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4OE#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4OE#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4OE#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4OE#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4OE#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4OE#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4OE#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4OE#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !REACTIONS DE R15C2H5O! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !Réactions de la base alcool ! béta-scissions: C2H4Z+R2OH(+M)=R24C2H4OH(+M) 5.420E+12 0.0 0.0 LOW / 1.19E27 -3.1 0.0 / R24C2H4OH=R1H+CH3CHO 3.000E+13 0.0 34800.0 R25C2H4OH=CH3CHO+R1H 3.000E+13 0.0 38000.0 ! 3H primaire R25C2H4OH+M=CH3CHO+R1H+M 5.000E+13 0.0 21860.0 ! Konnov ! isomérisation : R24C2H4OH=R25C2H4OH 1.000E+11 0.0 27000.0 ! Konnov !oxydations : R24C2H4OH+O2=CH3CHO+R3OOH 1.600E+12 0.0 5000.0 R25C2H4OH+O2=CH3CHO+R3OOH 8.400E+15 -1.20 0.0 ! Konnov DUPLICATE R25C2H4OH+O2=CH3CHO+R3OOH 4.800E+14 0.0 5000.0 ! Konnov DUPLICATE R25C2H4OH+R1H=CH3CHO+H2 2.000E+13 0.0 0.0 R25C2H4OH+R2OH=CH3CHO+H2O 1.500E+13 0.0 0.0 R25C2H4OH+B1O=CH3CHO+R2OH 9.040E+13 0.0 0.0 !!!!!! Réactions de l'éthanol (à substituer aux réactions de l'éthanol dans la base C0-C2) !Amorçage bimoléculaire de l'éthanol C2H5OH+O2=R24C2H4OH+R3OOH 4.000E+13 0.0 50900.0 C2H5OH+O2=R25C2H4OH+R3OOH 4.000E+13 0.0 51200.0 !Métathèse de l'éthanol C2H5OH C2H5OH+R2OH=R24C2H4OH+H2O 2.563E+06 2.06 860.0 C2H5OH+R2OH=R25C2H4OH+H2O 3.000E+13 0.0 5960.0 C2H5OH+B1O=R25C2H4OH+R2OH 6.000E+05 2.46 1850.0 C2H5OH+B1O=R24C2H4OH+R2OH 5.000E+12 0.0 4411.0 C2H5OH+R1H=R25C2H4OH+H2 4.400E+12 0.0 4570.0 C2H5OH+R3OOH=R25C2H4OH+H2O2 2.000E+13 0.0 17000.0 C2H5OH+R4CH3=R25C2H4OH+CH4 4.000E+11 0.0 9700.0 C2H5OH+R4CH3=R24C2H4OH+CH4 3.000E+00 4.0 10480.0 C2H5OH+R1H=R24C2H4OH+H2 2.000E+12 0.0 9500.0 C2H5OH+R11C2H5=R24C2H4OH+C2H6 1.500E+12 0.0 11700.0 C2H5OH+R11C2H5=R25C2H4OH+C2H6 4.000E+13 0.0 10000.0 C2H5OH+R6CH2OH=R25C2H4OH+CH3OH 4.000E+11 0.0 9700.0 C2H5OH+R7CH3O=R25C2H4OH+CH3OH 2.000E+11 0.0 7000.0 C2H5OH+R15C2H5O=C2H5OH+R25C2H4OH 2.000E+11 0.0 7000.0 !REACTIONS DE O2! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ HE/0.35/ N2/0.67/ O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2HT=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2HT=R12CHCOV+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2T=R9C2HT+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2T=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! O2+R10C2H3V=C2H2T+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! O2+R5CHO=B2CO+R3OOH 7.6E12 0. 0.41E3 !(275,-275)! O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOV=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4OE#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !REACTIONS DE R3OOH! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2HT=R12CHCOV+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2T=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4OE#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E5 2.18 17.9E3 !(304,-304); nouvelles donnees M. Cord ! R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4OE#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !REACTIONS DE H2O2! R2OH+R2OH(+ M)=>H2O2 (+ M) 3.97E15 -0.5 0.00 ! Troe (2011) O2/0.79/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ HE/0.44/ AR/0.68/ N2/1.0/ LOW /2.76E25 -3.2 0.00 / TROE /0.37 1 1.E8/ H2O2(+M)=>R2OH+R2OH(+M) 2.00E12 0.90 48.75E3 ! Troe (2011) O2/0.79/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ HE/0.44/ AR/0.68/ N2/1.0/ LOW /3.7E24 -2.30 45.75E3/ TROE /0.43 1. 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !REACTIONS DE CO2! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !REACTIONS DE R8CH3OO! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2HT=R7CH3O+R12CHCOV 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2T=CH3OOH+R9C2HT 5.6E11 0. 24.5E3 !(330,-330)! R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4OE#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOV 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4OE#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !REACTIONS DE CH3OOH! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !REACTIONS DE R17C2H5OO! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2T=C2H5OOH+R9C2HT 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4OE#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOV 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4OE#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !REACTIONS DE R16C2H4OOH! R16C2H4OOH=C2H4OE#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !REACTIONS DE C2H5OOH C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2HT=>CH3CHO+R2OH+C2H2T 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !REACTIONS DE R18CH3COOO! R18CH3COOO+C2H4OE#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !REACTIONS DE CH3COOOH! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !REACTIONS DE R21CH3OCO = CH3-O-C(.)=O R4CH3+CO2=R21CH3OCO 4.76E7 1.54 3.47E4 ! ! R7CH3O+B2CO=R21CH3OCO 1.55E6 2.02 5.73E3 ! ! ! REACTIONS DE R22CO2H = O=C(.)-OH R22CO2H(+M)=B2CO+R2OH(+M) 5.9E+12 0.53 33980 ! Larson LOW / 2.20E23 -1.83 35260.0 / R22CO2H(+M)=CO2+R1H(+M) 1.7E+12 0.31 32920 ! Larson LOW / 2.9E26 -3.02 35070.0 / ! REACTION DE R23C2H3O2B R23C2H3O2B=>CO2+R4CH3 1.70E9 1.0 38640 !******************************************************** !REACTIONS PRODUISANT DES C2+ RADICALAIRES C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS PRODUISANT DES C2+ MOLECULAIRES !REACTIONS DE R9C2HT! !R9C2HT+R9C2HT=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2T! !C2H2T+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2T+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2T+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2T+R9C2HT=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2T+C2H2T=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! !R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2HT=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2T=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !R10C2H3V+R10C2H3V=>C4H6Z2 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2HT=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! !C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !C2H4Z+R10C2H3V=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE HCO! R5CHO+R10C2H3V=>C2H3CHOZ 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !REACTIONS DE CH3O! !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !REACTIONS DE CH3CO! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !R14CH3CO+R5CHO=>CH3COCHO 1.8E13 0. 0. !(237,-237)! !R14CH3CO+R6CH2OH=>CH3COCH2OH 1.2E13 0. 0. !(241,-241)! !R14CH3CO+R14CH3CO=>CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243)! !REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=B2CO+R10C2H3V+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=B2CO+R10C2H3V+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! ! C2H3CHOZ+R2OH=B2CO+R10C2H3V+H2O 1.0E13 0.0 0.0 !! C2H3CHOZ+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHOZ+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHOZ+R1H=B2CO+R10C2H3V+H2 4.0E13 0.0 4.2E3 !! ! below is sensitive C2H3CHOZ+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHOZ+O2=B2CO+R10C2H3V+R3OOH 3.0E13 0.0 36.0E3 !! !.C3H5Y+R3OOH=C2H3CHOZ+R1H+R2OH 7.0E18 -2.0 0.0 !! !.C3H5Y+O2=C2H3CHOZ+R2OH 1.8E13 -0.41 22.9E3 !! !.C3H5Y+B1O=C2H3CHOZ+R1H 1.8E14 0.0 0.0 !! ! ! add these unimolecular initiation phase C6H12#6=>C6H12Z 2.0E+20 -0.639 94520.0 ! Sirjean 2006 ! unimolecular initiations (1-hexene): C6H12Z=>R43C4H7Z+R11C2H5 9.3E+0016 0.000 85074.9 ! UI 5 KB C6H12Z=>R104C3H5Y+R19C3H7 2.3E+0016 0.000 73666.0 ! UI 6 KB C6H12Z=>R1H+R29C6H11Z 5.2E+0014 0.000 83437.2 ! UI 7 KB C6H12Z=>R10C2H3V+R20C4H9 1.5E+0017 0.000 99920.6 ! UI 8 KB C6H12Z+O2=>R3OOH+R29C6H11Z 1.4E+0013 0.000 49652.6 ! BI 12 CN ! cyclohexylperoxy radical low T route ! add RC6H11O#6 RC2C6H11O2#6U=>C6H10O#6K+R2OH 1.0E+09 1.355 38850.0 RC2C6H11O2#6U+RC2C6H11O2#6U=>RC6H11O#6+RC6H11O#6+O2 6.3E+10 0.00 -725.0 ! Decomposition reactions of .OOQOOH species ! RC6C6H11O4#6UP=>R2OH+C6H10O3#6EP reactions RCDC6H11O4#6UP=>R2OH+C6H10O3#6EP 1.0D+09 1.355 38850.0 DUPLICATE RCDC6H11O4#6UP=>R2OH+C6H10O3#6EP 3.6D+08 1.401 31740.0 DUPLICATE RCDC6H11O4#6UP=>R2OH+C6H10O3#6EP 1.8D+07 1.668 25100.0 DUPLICATE RCDC6H11O4#6UP=>R2OH+C6H10O3#6EP 5.0D+06 1.739 25250.0 DUPLICATE C6H10O3#6EP=>R2OH+C2H4Z+CH2COZ+R13CH2CHO 1.5D+16 0.000 42000.0 ! .QOOH decomposition to o-rings : ! C6H10#6O#3: 1,2-epoxycyclohexane (added) ! C6H10#6O#5: 1,4-epoxycyclohexane (added) ! C6H10OAZ: 5-hexenal (this sub-mechanism exists) !RC9C6H11O2#6P=>R2OH+C6H10#6O#5 4.2E+10 0.935 16400.0 ! AS SRJEAN !RC4C6H11O2#6P=>R2OH+C6H10#6O#3 4.9E+11 0.564 10250.0 ! AS SRJEAN !RC5C6H11O2#6P=>R2OH+C6H10OAZ 3.3E+13 0.248 20440.0 ! AS SRJEAN !!!! A factors divided by 10 !!!!!! RC9C6H11O2#6P=>R2OH+C6H10#6O#5 4.2E+09 0.935 16400.0 RC4C6H11O2#6P=>R2OH+C6H10#6O#3 4.9E+10 0.564 10250.0 RC5C6H11O2#6P=>R2OH+C6H10OAZ 3.3E+12 0.248 20440.0 C6H10#6O#5+R1H=>H2+RC6H9#6OK 8.4E+06 2.000 2400.0 ! 2 x tertiary-H C6H10#6O#5+R2OH=>H2O+RC6H9#6OK 2.2E+06 2.000 -1870.0 ! C6H10#6O#5+R3OOH=>H2O2+RC6H9#6OK 2.0E+12 0.000 14000.0 ! C6H10#6O#5+R4CH3=>CH4+RC6H9#6OK 2.0E+11 0.000 7900.0 ! C6H10#6O#5+R8CH3OO=>CH3OOH+RC6H9#6OK 3.0E+12 0.000 15000.0 ! C6H10#6O#5+R11C2H5=>C2H6+RC6H9#6OK 2.0E+11 0.000 9200.0 ! ! add these C6H10#6O#3+R1H=>H2+RC6H9#6OK 8.4E+06 2.000 2400.0 ! 2 x tertiary-H C6H10#6O#3+R2OH=>H2O+RC6H9#6OK 2.2E+06 2.000 -1870.0 ! C6H10#6O#3+R3OOH=>H2O2+RC6H9#6OK 2.0E+12 0.000 14000.0 ! C6H10#6O#3+R4CH3=>CH4+RC6H9#6OK 2.0E+11 0.000 7900.0 ! C6H10#6O#3+R8CH3OO=>CH3OOH+RC6H9#6OK 3.0E+12 0.000 15000.0 ! C6H10#6O#3+R11C2H5=>C2H6+RC6H9#6OK 2.0E+11 0.000 9200.0 ! RC6H9#6OK<=>RC6H9OZ 2.75E+12 0.624 3.081E+04 RC6H9#6OK+O2<=>C6H8O#6KZ+R3OOH 3.88E+12 0.000 5000.0 ! ! cyclohexyl radical ring opening RC1C6H11#6=>R29C6H11Z 2.75E+12 0.624 30810.0 ! SIRJEAN 2007 ! ! cyclohexylhydroperoxy radical oxidation RC4C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 4.5E+11 0.000 5000.0 ! SIR globalise avec non cyclique DUPLICATE RC4C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 1.6E+12 0.000 5000.0 ! SIR globalise avec non cyclique DUPLICATE RC5C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 3.2E+12 0.000 5000.0 ! SIR globalise avec non cyclique RC9C6H11O2#6P+O2=>C6H9#OOHZ+R3OOH 3.2E+12 0.000 5000.0 ! SIR globalise avec non cyclique C6H9#OOHZ=>R2OH+C4H6Z2+R13CH2CHO 1.5D+16 0.000 42000.0 !!!!!!!!!!!!!!!!!! !cyclohexene rxns! !!!!!!!!!!!!!!!!!! ! fuel radicals ! RC1C6H9#6Z ! RC2C6H9#6Y ! RC3C6H9#6V !RC1C6H11#6=>R1H+C6H10Z#6 8.90E+11 0.834 36340.0 ! SIRJEAN 2007 RC1C6H11#6=>R1H+C6H10Z#6 2.00E+12 0.834 36340.0 RC2C6H11O2#6U=>C6H10Z#6+R3OOH 8.50E+12 0.00 32100. ! oxidations : ! !RC1C6H11#6+O2=C6H10Z#6+R3OOH 3.88D+12 0.000 5000.0 RC1C6H11#6+O2=>C6H10Z#6+R3OOH 7.90E+12 0.00 5000. ! (10 x 2° alkylic H) ! ! molecular elimination : C6H10Z#6=C2H4Z+C4H6Z2 5.50D+12 0.757 62450.0 ! SIRJEAN C6H10Z#6=C6H8#6-13+H2 5.0D+13 0.000 61700.0 ! recalc A benson ! unimolecular initiations : C6H10Z#6=RC1C6H9#6Z+R1H 1.2D+15 0.000 98900.0 C6H10Z#6=RC2C6H9#6Y+R1H 1.2D+15 0.000 83200.0 C6H10Z#6=RC3C6H9#6V+R1H 1.1D+15 0.000 107800.0 ! bimolecular initiations : C6H10Z#6+O2=RC1C6H9#6Z+R3OOH 4.0D+13 0.000 50700.0 C6H10Z#6+O2=RC2C6H9#6Y+R3OOH 7.2D+13 0.000 34800.0 C6H10Z#6+O2=RC3C6H9#6V+R3OOH 2.0D+13 0.000 59100.0 C6H10Z#6+C6H10Z#6=RC1C6H9#6Z+RC1C6H11#6 1.9D+13 0.000 66600.0 C6H10Z#6+C6H10Z#6=RC2C6H9#6Y+RC1C6H11#6 1.9D+13 0.000 50900.0 C6H10Z#6+C6H10Z#6=RC3C6H9#6V+RC1C6H11#6 3.9D+13 0.000 75500.0 C6H10Z#6+C4H6Z2=RC2C6H9#6Y+R122C4H7Y 4.5D+13 0.000 32600.0 !C6H10Z#6+C2H4Z=RC2C6H9#6Y+R11C2H5 6.2D+13 0.000 47300.0 ! additions : C6H10Z#6+B1O=>C2H3CHOZ+R1H+R104C3H5Y 1.2E+05 2.56 -1130.0 ! metathesis : C6H10Z#6+B1O=>RC1C6H9#6Z+R2OH 5.2D+13 0.000 5200.0 ! ME 29 CN C6H10Z#6+B1O=>RC2C6H9#6Y+R2OH 1.8D+11 0.7 3250.0 ! ME 30 CN C6H10Z#6+B1O=>RC3C6H9#6V+R2OH 1.2D+11 0.7 7630.0 ! ME 31 CN C6H10Z#6+R1H=>RC1C6H9#6Z+H2 1.8D+07 2.0 5000.0 ! ME 29 CN C6H10Z#6+R1H=>RC2C6H9#6Y+H2 1.1D+05 2.5 -1900.0 ! ME 30 CN C6H10Z#6+R1H=>RC3C6H9#6V+H2 8.2D+05 2.5 9790.0 ! ME 31 CN C6H10Z#6+R2OH=>RC1C6H9#6Z+H2O 5.2D+06 2.0 -770.0 ! ME 32 CN C6H10Z#6+R2OH=>RC2C6H9#6Y+H2O 6.0D+06 2.0 -1520.0 ! ME 33 CN C6H10Z#6+R2OH=>RC3C6H9#6V+H2O 2.2D+06 2.0 1450.0 ! ME 34 CN C6H10Z#6+R3OOH=>RC1C6H9#6Z+H2O2 8.0D+11 0.000 15500.0 ! ME 35 CN C6H10Z#6+R3OOH=>RC2C6H9#6Y+H2O2 1.3D+04 2.6 12400.0 ! ME 36 CN C6H10Z#6+R4CH3=>RC1C6H9#6Z+CH4 4.0D+11 0.000 9600.0 ! ME 38 CN C6H10Z#6+R4CH3=>RC2C6H9#6Y+CH4 2.0D+11 0.000 7300.0 ! ME 39 CN C6H10Z#6+R4CH3=>RC3C6H9#6V+CH4 2.0D+00 3.5 11700.0 ! ME 40 CN !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! cyclopentene reactions C5H8#5!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! C5H8#5 cyclopentene ! R1C5H7#5Z cyclopentenyl radical (alkyl) ! R2C5H7#5Y cyclopentenyl radical (allyl) ! C5H6#5 cyclopentadiene ! RC5H5#5 cyclopentadienyl radical ! RC1C6H9#6Z+R3OOH=>R2OH+R5CHO+C5H8#5 1.0E14 0.0 0.0 RC2C6H9#6Y+R3OOH=>R2OH+R5CHO+C5H8#5 1.0E14 0.0 0.0 C5H8#5=C5H8Z2 2.0E20 -0.639 94520. ! analogy cyhexane C5H8#5=C5H6#5+H2 5.0D+13 0.000 61700.0 ! analogy cyhexene C5H8#5+B1O=>R2OH+R1C5H7#5Z 5.2D+13 0.0 5200.0 C5H8#5+R1H=>H2+R1C5H7#5Z 1.8D+07 2.0 5000.0 C5H8#5+R2OH=>H2O+R1C5H7#5Z 5.2D+06 2.0 -770.0 C5H8#5+R3OOH=>H2O2+R1C5H7#5Z 8.0D+11 0.0 15500.0 C5H8#5+R4CH3=>CH4+R1C5H7#5Z 4.0D+11 0.0 9600.0 C5H8#5+B1O=>R2OH+R2C5H7#5Y 8.8D+10 0.7 3250.0 C5H8#5+R1H=>H2+R2C5H7#5Y 5.4D+04 2.5 -1900.0 C5H8#5+R2OH=>H2O+R2C5H7#5Y 3.0D+06 2.0 -1520.0 C5H8#5+R3OOH=>H2O2+R2C5H7#5Y 6.4D+03 2.6 12400.0 C5H8#5+R4CH3=>CH4+R2C5H7#5Y 1.0D+11 0.0 7300.0 R1C5H7#5Z=R2C5H7#5Y 1.9D+13 0.000 36700.0 R1C5H7#5Z+O2=C5H6#5+R3OOH 2.6E+11 0.000 2500.0 R2C5H7#5Y+O2=C5H6#5+R3OOH 3.2E+12 0.000 15160.0 C5H6#5+B1O=>R2OH+RC5H5#5 8.8D+10 0.7 3250.0 C5H6#5+R1H=>H2+RC5H5#5 5.4D+04 2.5 -1900.0 C5H6#5+R2OH=>H2O+RC5H5#5 3.0D+06 2.0 -1520.0 C5H6#5+R3OOH=>H2O2+RC5H5#5 6.4D+03 2.6 12400.0 C5H6#5+R4CH3=>CH4+RC5H5#5 1.0D+11 0.0 7300.0 RC5H5#5=R10C2H3V+C3H2 .2000E+13 .000 68000.0 RC5H5#5+R2OH=C4H6Z2+B2CO .8530E+14 .246 4350.0 ! Lindstedt (2011) ! Mecanisme des C6H8#6 ! C6H8#6-13: 1,3-cyclohexadiene ! C6H8#6-14: 1,4-cyclohexadiene ! RC6H7#6: C6H8#6-13 fuel radical RC1C6H9#6Z+O2=R3OOH+C6H8#6-14 9.6E+12 0.000 5000.0 RC1C6H9#6Z+O2=R3OOH+C6H8#6-13 9.6E+12 0.000 2500.0 RC2C6H9#6Y+O2=R3OOH+C6H8#6-13 9.6E+12 0.000 15160.0 RC1C6H9#6Z+R3OOH=>R2OH+R13CH2CHO+C4H6Z2 1.0E+15 -0.8 0.0 ! BH RC2C6H9#6Y+R3OOH=>R2OH+C2H4Z+B2CO+R104C3H5Y 1.0E+15 -0.8 0.0 ! RC3C6H9#6V+R3OOH=>R2OH+R10C2H3V+C2H4Z+CH2COZ 1.0E+15 -0.8 0.0 ! ! isomerisations : RC1C6H9#6Z=RC2C6H9#6Y 1.9D+13 0.000 36700.0 ! RC3C6H9#6V=RC2C6H9#6Y 1.3D+13 0.000 44500.0 ! ! beta scissions RC1C6H9#6Z=RC6H9ZX 2.75E12 0.624 30810. RC2C6H9#6Y=RC6H9ZY 2.75E12 0.624 30810. C4H6Z2+R10C2H3V=RC6H9ZX 4.20E+13 0.00 1300. ! Cavallotti 2004 (c4h6+c2h3) RC6H9ZY=C2H4Z+nC4H5 2.0E+13 0.00 34500. C6H8#6-13=C6H6#+H2 2.5E13 0.0 59.0E3 !alfassi et benson 73 C6H6#+R1H=RC6H7#6 4.0E13 0.0 4.3E3 !! !RC6H7#6+R1H=C6H8#6-13 7.0E13 0.0 0.0 ! 2/3 C6H8#6-13=RC6H7#6+R1H 3.0E+13 0.0 46000. C6H8#6-13+O2=RC6H7#6+R3OOH 1.4E13 0.0 27.92E3 !Ingham et dH1000 /2 C6H8#6-13+R1H=>H2+RC6H7#6 1.10E+05 2.5 -1900.0 ! C6H8#6-13+R2OH=>H2O+RC6H7#6 6.00E+06 2.0 -1520.0 ! C6H8#6-13+R3OOH=>H2O2+RC6H7#6 1.28E+04 2.6 12400.0 ! C6H8#6-13+R4CH3=>CH4+RC6H7#6 2.00E+11 0.0 7300.0 ! C6H8#6-14=C6H6#+H2 2.3E12 0.0 43.8E3 !benson 67 RC6H7#6+R1H=C6H8#6-14 3.0E13 0.0 0.0 ! 1/3 C6H8#6-14+O2=RC6H7#6+R3OOH 1.4E13 0.0 27.92E3 !Ingham et dH1000 /2 C6H8#6-14+R1H=>H2+RC6H7#6 1.10E+05 2.5 -1900.0 ! C6H8#6-14+R2OH=>H2O+RC6H7#6 6.00E+06 2.0 -1520.0 ! C6H8#6-14+R3OOH=>H2O2+RC6H7#6 1.28E+04 2.6 12400.0 ! C6H8#6-14+R4CH3=>CH4+RC6H7#6 2.00E+11 0.0 7300.0 ! ! Oxidation !RC6H7#6+O2=>C6H6#+R3OOH 1.60E+12 0.0 2500.0 ! test 2500 RC6H7#6+O2=>C6H6#+R3OOH 3.20E+12 0.0 15200.0 ! Hydroperoxy ring decomposition C6H12O2#6P<=>R2OH+ROC6H11#6 1.5D+16 0.000 42000.0 ! C6H12O2#6P<=>R2OH+CH3CHO+C2H4Z+R10C2H3V 1.5D+16 0.000 42000.0 !REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) ***** ! add this specie C4H4 !*** R10C2H3V+R10C2H3V=C4H6Z2 9.8E14 -0.5 0.0 !! !*** C4H6Z2=C4H4+H2 2.5E15 0.0 94.7E3 ! C4H6Z2+R1H=nC4H5+H2 1.3E6 2.53 12.2E3 !! C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! C4H6Z2+R4CH3=nC4H5+CH4 7.0E13 0.0 18.5E3 !! C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C4H6Z2+R10C2H3V=nC4H5+C2H4Z 5.0E14 0.0 22.8E3 !! C4H6Z2+R10C2H3V=iC4H5+C2H4Z 5.0E14 0.0 19.8E3 !! C4H6Z2+B1O=R104C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! C4H6Z2+R2OH=nC4H5+H2O 6.2E6 2.0 3.4E3 !! C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! C4H6Z2+R2OH=R104C3H5Y+HCHO 18.0E12 0.0 -0.9E3 C4H6Z2+R2OH=CH3CHO+R10C2H3V 8.4E+12 0.0 -0.9E3 C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! C4H6Z2+B1O=R2OH+nC4H5 5.10E+13 0.0 7850. !3 x 1°H alkylic C4H6Z2+B1O=R2OH+iC4H5 8.8E+10 0.7 3250. !2 x 2°H allylic C4H6Z2+R1H=R10C2H3V+C2H4Z 4.0E+13 0.0 5000. ! Hidaka et al. C4H6Z2=R1H+iC4H5 1.4E15 0.0 98.0E3 C4H6Z2+R10C2H3V=RC1C6H9#6Z 7.7E+13 -1.35 3994. ! Westmoreland 1989 C4H6Z2+R10C2H3V=C6H8#6-13+R1H 4.15E-11 6.39 2444. ! Westmoreland 1989 C4H6Z2+R2OH=R11C2H5+CH2COZ 1.000E+12 0.00 0.000E+00 ! Curran !REACTIONS DE C4H6(12) ***** (1,2) Butadiene (CH2CCHCH3) ***** C4H6(12)=C4H6Z2 3.0E13 0.0 65.0E3 !! !C4H6(12)=C3H3+R4CH3 1.0E12 0.0 59.5E3 !! C4H6(12)=C3H3+R4CH3 7.3E14 0.0 75.4E3 !! C4H6(12)=iC4H5+R1H 4.2E15 0.0 92.6E3 !! C4H6(12)+R1H=R10C2H3V+C2H4Z 4.0E11 0.0 0.0 !! C4H6(12)+R1H=R4CH3+aC3H4 6.0E12 0.0 2.1E3 !! C4H6(12)+R1H=iC4H5+H2 1.7E5 2.5 2.5E3 !! C4H6(12)+R4CH3=iC4H5+CH4 2.2E0 3.5 5.7E3 !! C4H6(12)+R11C2H5=iC4H5+C2H6 2.2E0 3.5 6.6E3 !! C4H6(12)+B1O=iC4H5+R2OH 1.7E11 0.7 5.9E3 !! C4H6(12)+R2OH=iC4H5+H2O 3.1E6 2.0 -0.3E3 !! C4H6(12)+R3OOH=iC4H5+H2O2 9.6E3 2.6 13.9E3 !! !REACTIONS DE aC3H4 ***** (CH2CCH2) Allene ***** aC3H4=pC3H4 2.5E12 0.0 59.0E3 !! aC3H4+M=C3H3+R1H+M 2.0E18 0.0 80.0E3 !! aC3H4+O2=C3H3+R3OOH 2.8E13 0.0 39.0E3 !! aC3H4+aC3H4=R104C3H5Y+C3H3 5.0E14 0.0 64.8E3 !suppfbl! !effet tres faible! aC3H4+R1H(+M)=R104C3H5Y(+M) 4.0E12 0.0 2.7E3 !! LOW /5.6E33 -5.0 4.44E3/ ! ***ajoutfbl! aC3H4+R1H(+M)=R156C3H5V(+M) 8.5E12 0.0 2.0E3 !! LOW /1.1E34 -5.0 4.44E3/ !***ajoutfbl! C2H4Z+B4CH=aC3H4+R1H 1.3E14 0.0 -0.3E3 !! R10C2H3V+B5CH2=aC3H4+R1H 3.0E13 0.0 0.0 !! !iC4H3+B5CH2=aC3H4+R9C2HT 2.0E13 0.0 0.0 !! !aC3H4+B1O=C2H4Z+B2CO 7.8E12 0.0 1.6E3 !***retraitfbl! aC3H4+B1O=R1H+B2CO+R10C2H3V 6.6E12 0.0 3.0E3 !! aC3H4+R2OH=CH2COZ+R4CH3 2.0E12 0.0 -0.2E3 !! aC3H4+R2OH=HCHO+R10C2H3V 2.0E12 0.0 -0.2E3 !! aC3H4+R1H=C3H3+H2 1.3E6 2.53 9.2E3 !! aC3H4+B1O=C3H3+R2OH 6.2E12 0.0 1.9E3 !>***ajoutfbl! !d'après leur vitesse de réaction total et d'addition ! aC3H4+R2OH=C3H3+H2O 6.2E6 2.0 0.4E3 !! aC3H4+R4CH3=C3H3+CH4 2.0E12 0.0 7.7E3 !! aC3H4+R9C2HT=C3H3+C2H2T 1.0E13 0.0 0.0 !! aC3H4+R104C3H5Y=C3H3+C3H6Y 2.0E12 0.0 7.7E3 ! !aC3H4+R7CH3O=CH3OH+C3H3 4.0E12 0.0 9.6E3 !! aC3H4+R11C2H5=C2H6+C3H3 5.0E14 0.0 19.8E3 !! aC3H4+R10C2H3V=C2H4Z+C3H3 5.0E14 0.0 19.8E3 !! !aC3H4+R4CH3=C4H7-2 5.7E10 0.0 6.8E3 !! !aC3H4+R4CH3=C4H7-2 3.4E11 0.0 7.4E3 !! !aC3H4+R4CH3=iC4H7 1.6E11 0.0 5.0E3 !! !aC3H4+R4CH3=C4H7-2 0.8E11 0.0 7.4E3 !! !aC3H4+R4CH3=iC4H7 0.4E11 0.0 5.0E3 !! !fort effet de fall off, environ un facteur 4 pour 6.7 kPa et 1100 K (Tsang91)! !aC3H4+C3H3=C6H6#+R1H 1.4E12 0.0 10.0E3 !! !REACTIONS DE pC3H4 ***** (CH3CCH) Propyne ***** pC3H4+M=C3H3+R1H+M 4.7E18 0.0 80.0E3 !! C2H2T+B5CH2=pC3H4 3.5E12 0.0 0.0 !! pC3H4=R9C2HT+R4CH3 4.2E15 0.0 125.0E3 !! pC3H4+O2=C3H3+R3OOH 2.1E12 0.0 40.8E3 !! pC3H4+R1H=C2H2T+R4CH3 1.3E5 2.5 1.00E3 ! ***modif-fbl! !pC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 1.7E3 !! ! LOW /5.6E25 -7.27 6.58E3/ !***ajoutfbl! pC3H4+R1H(+M)=sC3H5(+M) 5.8E12 0.0 3.1E3 !! LOW /3.8E25 -7.27 7.98E3/ !***ajoutfbl! pC3H4+R4CH3=C3H3+CH4 2.2E0 3.5 5.7E3 !! pC3H4+R1H=C3H3+H2 1.7E5 2.5 2.5E3 ! pC3H4+R9C2HT=C3H3+C2H2T 3.6E12 0.0 0.0 !! pC3H4+R10C2H3V=C3H3+C2H4Z 2.2E0 3.5 4.7E3 !! pC3H4+R11C2H5=C3H3+C2H6 2.2E0 3.5 6.6E3 !! pC3H4+B1O=R12CHCOV+R4CH3 1.5E13 0.0 2.1E3 !! pC3H4+B1O=R2OH+C3H3 3.4E4 2.16 4.8E3 !<! pC3H4+R2OH=CH2COZ+R4CH3 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=R1H+C2H3CHOZ 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=C3H3+H2O 3.1E6 2.0 -0.3E3 !! pC3H4+R3OOH=C2H4Z+B2CO+R2OH 6.0E9 0.0 8.0E3 !as296! pC3H4+R3OOH=C3H3+H2O2 9.6E3 2.6 13.9E3 !! pC3H4+R7CH3O=CH3OH+C3H3 2.0E12 0.0 4.0E3 !! !REACTIONS DE C3H3 ***** (CHCCH2(.)) Propargyl*****stablilise par resonnance (no effect) B6CH2+C2H2T=C3H3+R1H 1.8E14 0.0 0.0 !! C3H3+R1H=C3H2+H2 2.0E13 0.0 0.0 !! C3H3+B1O=R9C2HT+HCHO 1.4E14 0.0 0.0 !! C3H3+R2OH=C3H2+H2O 2.0E13 0.0 0.0 !! C3H3+R2OH=R10C2H3V+R5CHO 4.0E13 0.0 0.0 !! C2H2T+R12CHCOV=C3H3+B2CO 1.0E11 0.0 3.0E3 !! C3H3+O2=CH2COZ+R5CHO 3.0E10 0.0 2.9E3 !! C3H2+R1H=C3H3 1.0E14 0.0 0.0 !! C3H3+R3OOH=R2OH+R9C2HT+HCHO 1.0E15 -0.8 0.0 !! !C3H3+C3H3=C6H6# 1.0E12 0.0 0.0 !shocktube! C3H3+C3H3=C6H5#+R1H 1.0E12 0.0 0.0 !flame! ! REACTIONS DES ESPECES NON OXYGENES EN C3! !REACTIONS DE C3H2 ***** (CHCCH(..))***** (no effect) B4CH+C2H2T=C3H2+R1H 2.1E14 0.0 -0.5E3 !! C3H2+B1O=R9C2HT+R1H+B2CO 3.0E13 0.0 0.0 !! C3H2+R2OH=C2H2T+R5CHO 5.0E13 0.0 0.0 !! C3H2+O2=R12CHCOV+B2CO+R1H 5.0E13 0.0 0.0 !! !C3H2+O2=R12CHCOV+B2CO+R1H 1.2E11 0.0 1.0E3 !chgtfbl! ! cette valeur augmente beaucoup le benzene en flamme allene ou propyne! !REACTIONS DE R104C3H5Y ***** (CH2CHCH2(.)) Allyl *****stablilise par resonnance !R104C3H5Y+R1H=C3H6Y 2.0E13 0.0 0.0 !! R104C3H5Y+R1H=C3H6Y 1.0E14 0.0 0.0 !!chgtfbl! !réaction importante pour la formation de propène! R104C3H5Y+R4CH3=aC3H4+CH4 3.0E12 -0.32 -0.1E3 !! R104C3H5Y+R4CH3=C4H8Y 1.0E14 -0.32 -0.1E3 !! !peu d'effet de fall off! R104C3H5Y+R10C2H3V=aC3H4+C2H4Z 2.4E12 0.0 0.0 !! !R104C3H5Y+R11C2H5=aC3H4+C2H6 9.6E11 0.0 -0.1E3 !! R104C3H5Y+R11C2H5=aC3H4+C2H6 2.0E13 0.0 -0.1E3 !MODIF!!!!! R104C3H5Y+B1O=R10C2H3V+HCHO 1.8E14 0.0 0.0 !! R104C3H5Y+R2OH=HCHO+C2H4Z 1.5E13 0.0 0.0 !! sensitive R104C3H5Y+R3OOH=R2OH+R5CHO+C2H4Z 5.0E12 0.0 0.0 !MODIF!!!!!!! !processus non elementaire impliquant la formation-decomposition de l'hydroperoxyde R104C3H5Y+C3H3=C6H6#+2R1H 5.6E20 -2.535 1.7E3 !! R104C3H5Y+R104C3H5Y=aC3H4+C3H6Y 8.4E10 0.0 -0.3E3 !! !R104C3H5Y+R104C3H5Y=C6H10Z2 1.2E13 0.0 0.0 !! this rxn is very sensitive to fuel !reactions de iC4H8Y! iC4H8Y+R2OH=R19C3H7+HCHO 1.4E12 0.0 -1040.0 !(idem RF) iC4H8Y+R1H=iC4H7+H2 3.5E5 2.5 2510 !(idem RF) iC4H8Y+R2OH=iC4H7+H2O 6.0D+06 2.000 -298.0 ! MES 878!(idem RF) iC4H7+R1H=iC4H8Y 1.0E14 0.0 0.0 !! iC4H7+R3OOH=R2OH+HCHO+R104C3H5Y 1.0E15 -0.8 0.0 !! !Reactions du 1-butene! C4H8Y+O2=R43C4H7Z+R3OOH 3.6E12 0.0 38.2E3 !! C4H8Y+R1H=R43C4H7Z+H2 5.4E4 2.5 -1.9E3 !! C4H8Y+R2OH=HCHO+R4CH3+C2H4Z 1.4E12 0.0 -1.0E3 !! !C4H8Y+R2OH=R4CH3+C2H5CHO 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=R43C4H7Z+H2O 3.0E6 2.0 -1.52E3 !! C4H8Y+R4CH3=R43C4H7Z+CH4 1.0E11 0.0 7.3E3 !! R43C4H7Z+R1H=C4H8Y 1.0E14 0.0 0.0 !< estimation>! !C4H7-2=R43C4H7Z 2.0E13 0.0 47.0E3 !! !C4H7-2+R1H=C4H8Y 1.0E14 0.0 0.0 !< estimation>! !C4H7-2+R3OOH=R2OH+CH2COZ+R11C2H5 1.0E15 -0.8 0.0 !! R43C4H7Z+R3OOH=R2OH+C2H3CHOZ+R4CH3 1.0E15 -0.8 0.0 !! C2H5CHO+R1H=H2+B2CO+R11C2H5 4.0E13 0.0 4.2E3 !! C2H5CHO+R2OH=H2O+B2CO+R11C2H5 4.0E12 0.0 0.5E3 !! !!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! benzene !!!!!!!!!!!!!!!!!!!!!!!!!!!!! !***Umimolecular inititiation! C6H5#+R1H(+M)=C6H6#(+M) 1.0E14 0.0 0.0 !! LOW /6.6E75 -16.3 7.0E3/ TROE /1.0 0.1 585 6113/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ !***Bimolecular inititiation! C6H6#+O2=C6H5#+R3OOH 6.0E13 0.0 63.4E3 !! !***additions! !C6H6#+R1H=RC6H7#6 3.2E13 0.0 3.2E3 !! C6H6#+B1O=C6H5O#+R1H 2.8E13 0.0 4.91E3 !! C6H6#+R2OH=C6H5OH#+R1H 1.3E13 0.0 10.6E3 !! C6H6#+R9C2HT=C6H5#C2H+R1H 5.0E13 0.0 0.0 !! C6H6#+R10C2H3V=styrene+R1H 7.9E11 0.0 6.4E3 !! !***Metatheses! C6H6#+R1H=C6H5#+H2 6.0E8 1.8 16.8E3 !! C6H6#+B1O=C6H5#+R2OH 2.0E13 0.0 14.7E3 !! C6H6#+R2OH=C6H5#+H2O 1.6E8 1.42 1.45E3 !! ! benzene + ho2 was deleted (add again) C6H6#+R3OOH=C6H5#+H2O2 5.5E12 0.0 28.9E3 !C6H6#+R3OOH=C6H5#+H2O2 5.5E12 0.0 28.9E3 !! C6H6#+R4CH3=C6H5#+CH4 2.0E12 0.0 15.0E3 !! C6H6#+R11C2H5=C6H5#+C2H6 6.3E11 0.0 15.0E3 !! C6H6#+R104C3H5Y=C6H5#+C3H6Y 6.3E11 0.0 20.0E3 !estimated! C6H6#+nC4H5=C6H5#+C4H6Z2 6.3E11 0.0 15.0E3 !estimated! C6H6#+iC4H5=C6H5#+C4H6Z2 6.3E11 0.0 20.0E3 !estimated! !REACTIONS OF RC6H7#6 RADICALS! !***Isomerization! RC6H7#6=lC6H7 2.5E14 0.7 41.8E3 !! !***Decomposition by beta-scission! !RC6H7#6=>C2H2T+nC4H5 2.0E13 0.0 50.0E3 !estimated! !Breaking of a Csp3-Csp2 bond in an allylic radical as proposed by HEYBERGER02! !***Oxidation! !RC6H7#6+O2=C6H6#+R3OOH 7.9E11 0.0 9.9E3 !estimated! !Oxidation of an allylic radical as proposed by HEYBERGER02! !***Disproportionnations! RC6H7#6+R1H=C6H6#+H2 3.3E12 0.0 0.0 !! RC6H7#6+R2OH=C6H6#+H2O 1.0E13 0.0 0.0 !estimated! RC6H7#6+R4CH3=C6H6#+CH4 3.0E12 -0.32 -0.1E3 !estimated! RC6H7#6+RC6H7#6=C6H6#+C6H8#6-13 8.4E10 0.0 -0.3E3 !estimated! !analogy with the disproprotionnations of R104C3H5Y proposed by TSANG91! !REACTIONS OF C6H5# RADICALS! !***Isomerization! C6H5#=lC6H5 5.0E13 0.0 72.5E3 !! !lC6H5 = ch///c/ch//ch/ch//ch(.)! lC6H5=2C2H2T+R9C2HT 2.0E13 0.0 51.0E3 !estimated! !DH298 =44kcal/mol, Eadd=7 kcal/mol! lC6H5=lC6H4+R1H 2.0E12 0.0 41.0E3 !estimated! !lC6H4 = ch///c/ch//ch/c///ch , DH298 =38kcal/mol, Eadd=3 kcal/mol! !from BRAUN89 at 1500 K! !***Reactions with O2! C6H5#+O2=C6H5O#+B1O 2.6E13 0.0 6.1E3 !! C6H5#+O2=OC6H4O+R1H 3.0E13 0.0 9.0E3 !! C6H5#+O2=C6H5O2 2.2E19 -2.5 0.0 !estimated! !as the addition of oxygen to alkyl radicals proposed by GLAUDE99! !***Additions! C6H5#+C2H2T=C6H5#C2H+R1H 4.0E13 0.0 10.1E3 !! C6H5#+C6H6#=biphenyl+R1H 5.6E12 -0.074 7.5E3 !! !***Combinations! C6H5#+B1O=RC5H5#5+B2CO 1.0E14 0.0 0.0 !! C6H5#+R2OH=C6H5OH# 1.0E13 0.0 0.0 !calculated! !toluene=C6H5#+R4CH3 1.0E16 0.0 97.0E3 !! !calculation by KINGAS! C6H5#+R5CHO=C6H5CHO 5.0E12 0.0 0.0 !estimated! C6H5#+R10C2H3V=styrene 5.0E12 0.0 0.0 !estimated! C6H5#+R11C2H5=etC6H5 5.0E12 0.0 0.0 !estimated! C6H5#+R3OOH=C6H5O#+R2OH 5.0E12 0.0 0.0 !estimated! C6H5#+C3H3=C6H5C3H3 3.0E12 0.0 0.0 !! C6H5#+C6H5#=biphenyl 3.8E31 -5.75 7.9E3 !! !***disproportionnations! C6H5#+R2OH=C6H5O#+R1H 5.0E13 0.0 0.0 !! C6H5#+RC6H7#6=C6H6#+C6H6# 1.0E12 0.0 0.0 !! !REACTIONS OF PHENYLPEROXY RADICALS! !***Decomposition by beta-scission! C6H5O2=OC6H4O+R1H 2.0E13 0.0 30.0E3 !estimated! C6H5O2=C5H4O#+R5CHO 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !REACTIONS OF PHENOXY RADICALS! !***CO elimination! C6H5O#=B2CO+RC5H5#5 2.5E11 0.0 43.8E3 !! !***Combinations! !--C6H5O#+R1H(+M)=C6H5OH#(+M) 2.5E14 0.0 0.0 !! C6H5O#+R1H(+M)=C6H5OH#(+M) 1.0E14 0.0 0.0 !estimated! LOW /1.0E94 -21.84 13.9E3/ !! TROE /0.043 304 60000 5896/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ C6H5O#+R1H=C5H6#5+B2CO 1.1E53 -10.7 41.4E3 !! C6H5O#+B1O=OC6H4OH 2.6E10 0.47 0.8E3 !! !C6H5O#+B1O=OC6H4OH 2.6E10 0.47 8.0E3 !! C6H5O#+B1O=OC6H4O+R1H 8.5E13 0.0 0.0 !! C6H5O#+B1O=RC5H5#5+CO2 1.0E13 0.0 0.0 !! !REACTIONS OF HYDROXYPHENOXY RADICALS! !***CO elimination! OC6H4OH=B2CO+C5H4OH# 7.4E11 0.0 43.8E3 !estimated! !as for phenoxy radicals! !REACTIONS OF CYCLOPENTADIONYL RADICALS! !***Decompositions by beta-scission! C5H5O#=2C2H2T+R5CHO 2.0E13 0.0 30.0E3 !estimated! C5H5O#=C5H4O#+R1H 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !***Combinations! C5H5O#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! !***no disproportionnations considered! !REACTIONS OF HYDROXYCYCLOPENTADIENYL RADICALS! C5H4OH#+O2=C5H4O#+R3OOH 1.0E13 0.0 5.0E3 !estimated! C5H4OH#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! C5H4OH#+B1O=CO2+C2H2T+R10C2H3V 3.2E13 -0.17 0.44E3 !estimated! C5H4OH#+R3OOH=R2OH+CO2+R10C2H3V+C2H2T 3.0E12 0.0 0.0 !estimated! C5H4OH#+R3OOH=>C5H5OH#+O2 2.5E9 1.0 3.5E3 !estimated! !Reactions derived from those of cyclopentadienyl radicals! C5H4OH#+C6H5O#=C5H4O#+C6H5OH# 1.0E12 0.0 0.0 !estimated! !**********************************************************************************! !* !* SECONDARY MECHANISM OF THE OXIDATION OF BENZENE!!* !**********************************************************************************! !REACTIONS OF ORTHOBENZOQUINONE! OC6H4O=>C5H4O#+B2CO 1.0E12 0.0 40.0E3 !! OC6H4O+R1H=>2B2CO+C2H2T+R10C2H3V 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! OC6H4O+R1H=>H2+2B2CO+C2H2T+R9C2HT 1.6E6 2.5 9.8E3 !estimated! OC6H4O+R2OH=>H2O+2B2CO+C2H2T+R9C2HT 4.4E6 2.0 1.4E3 !estimated! !estimated as the metathesis of 4 tertiary vinylic H-atoms (HEYBERGER02)! !REACTIONS OF PHENOL AND DERIVED RADICALS! C6H5OH#=C5H6#5+B2CO 1.0E12 0.0 61.2E3 !! !C6H5OH#+O2=R3OOH+C6H5O# 1.0E13 0.0 38.9E3 !! C6H5OH#+O2=R3OOH+C6H5O# 1.0E13 0.0 38.0E3 C6H5OH#+B1O=OC6H4OH+R1H 1.6E13 0.0 3.4E3 !estimated! !as the addition of O-atoms to toluene (DACOSTA01)! C6H5OH#+R1H=C6H5O#+H2 1.2E14 0.0 12.4E3 !! C6H5OH#+B1O=C6H5O#+R2OH 1.3E13 0.0 2.9E3 !! C6H5OH#+R2OH=C6H5O#+H2O 1.4E8 1.4 -0.96E3 !! C6H5OH#+R3OOH=C6H5O#+H2O2 1.0E12 0.0 10.0E3 !! C6H5OH#+R4CH3=C6H5O#+CH4 1.8E11 0.0 7.7E3 !! C6H5OH#+C6H5#=C6H5O#+C6H6# 4.9E12 0.0 4.4E3 !! !C6H5OH#+RC5H5#5=C6H5O#+C5H6#5 4.9E11 0.0 9.4E3 !estimated! C6H5OH#+RC5H5#5=C6H5O#+C5H6#5 2.67E14 0.0 25200. ! Brezinsky (ZS) C6H5OH#+R104C3H5Y=C6H5O#+C3H6Y 4.9E11 0.0 9.4E3 !estimated! C6H5OH#+iC4H5=C6H5O#+C4H6Z2 4.9E11 0.0 9.4E3 !estimated! !A/10 and 5 kcal/mol more than C6H5# because of the stabilization! C6H5OH#+R1H=C6H4OH#+H2 1.7E14 0.0 16.0E3 !! C6H5OH#+B1O=C6H4OH#+R2OH 2.0E13 0.0 14.7E3 !estimated! C6H5OH#+R2OH=C6H4OH#+H2O 1.4E13 0.0 4.6E3 !! C6H5OH#+R3OOH=C6H4OH#+H2O2 4.0E11 0.0 28.9E3 !estimated! C6H5OH#+R4CH3=C6H4OH#+CH4 2.0E12 0.0 15.0E3 !estimated! !as the H-abstractions from benzene! C6H4OH#+O2=OC6H4OH+B1O 2.1E13 0.0 6.1E3 !estimated! !as for phenyl radicals (FRANCK94)! C6H4OH#+R1H=C6H5OH# 1.0E14 0.0 0.0 !estimated! !REACTIONS OF CYCLOPENTADIENE AND DERIVED RADICALS! C5H6#5+O2=>RC5H5#5+R3OOH 1.4E12 0.0 31.6E3 !! !C5H7#=>C2H2T+R104C3H5Y 2.0E13 0.0 35.5E3 !estimated! !Breaking of a Csp3-Csp2 bond in an alkenyl radical as proposed by HEYBERGER02! !C5H7#+O2=C5H6#+R3OOH 7.9E11 0.0 5.0E3 !estimated! !oxidation of an alkylic radical! !REACTIONS OF CYCLOPENTADIONE AND DERIVED RADICALS! C5H4O#=2C2H2T+B2CO 5.7E32 -6.76 68.5E3 !! C5H4O#+R1H=B2CO+nC4H5 2.6E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to two tertiary C (HEYBERGER02)! C5H4O#+B1O=C4H4+CO2 1.0E13 0.0 2.0E3 !! C5H4O#+R1H=C5H3O#+H2 2.0E12 0.0 8.1E3 !! C5H4O#+B1O=C5H3O#+R2OH 1.4E13 0.0 14.7E3 !! C5H4O#+R2OH=C5H3O#+H2O 1.1E8 1.42 1.4E3 !! C5H3O#=C2H2T+B2CO+R9C2HT 2.0E13 0.0 51.0E3 !estimated! !estimated as the decomposition of lC6H5! C5H3O#+O2=CO2+C2H2T+R12CHCOV 9.7E58 -13.47 38.2E3 !! C5H5OH#+R1H=C5H5O#+H2 4.0E13 0.0 6.1E3 !! C5H5OH#+B1O=C5H5O#+R2OH 1.0E13 0.0 4.6E3 !! C5H5OH#+R2OH=C5H5O#+H2O 1.0E13 0.0 1.7E3 !! !Estimated from the same reaction for CH3OH! C5H5OH#+R1H=C5H4OH#+H2 1.4E13 0.0 2.0E3 !estimated! C5H5OH#+B1O=C5H4OH#+R2OH 4.8E4 2.7 1.1E3 !estimated! C5H5OH#+R2OH=C5H4OH#+H2O 1.5E6 2.0 0.0E3 !estimated! !estimated from the same reaction for cyclopentadiene! !REACTIONS OF VINYLKETENE! !additions decomposition C4H4O+R1H=>R10C2H3V+CH2COZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>C2H4Z+R12CHCOV 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>sC3H5+B2CO 1.3E13 0.0 1.5E3 !estimated! C4H4O+R2OH=>C2H3CHOZ+R5CHO 1.4E12 0.0 -1.0E3 !estimated! C4H4O+R2OH=>CO2+R104C3H5Y 1.4E12 0.0 -1.0E3 !estimated! C4H4O+B1O=>R13CH2CHO+R12CHCOV 6.0E4 2.56 -1.1E3 !estimated! C4H4O+B1O=>2CH2COZ 6.0E4 2.56 -1.1E3 !estimated! !estimated as the addition of radicals to a double bond (HEYBERGER02)! !metatheses/decomposition C4H4O+R1H=>C2H2T+R12CHCOV+H2 8.2E5 2.5 12.3E3 !estimated! C4H4O+R1H=>C3H3+B2CO+H2 4.1E5 2.5 9.8E3 !estimated! C4H4O+R2OH=>C2H2T+R12CHCOV+H2O 2.2E6 2.0 2.8E3 !estimated! C4H4O+R2OH=>C3H3+B2CO+H2O 1.1E6 2.0 1.5E3 !estimated! C4H4O+B1O=>C2H2T+R12CHCOV+R2OH 1.2E11 0.7 8.7E3 !estimated! C4H4O+B1O=>C3H3+B2CO+R2OH 6.0E10 0.7 8.7E3 !estimated! !estimated as the metatheses of vinylic H-atoms (HEYBERGER02)! !REACTIONS DE sC3H5 ***** (CH3CHCH(.)) 2-methyl vinyl ***** sC3H5=R104C3H5Y 5.0E13 0.0 37.0E3 !! R4CH3+C2H2T=sC3H5 6.0E11 0.0 7.7E3 !! R10C2H3V+R104C3H5Y=C5H8Z2 4.82E+13 0.00 0.00 !Tsang C2H2T+C3H6Y=R10C2H3V+R104C3H5Y 4.34E+13 0.0 46800. !Tsang !propanal decomposition C2H5CHO<=>R13CH2CHO+R4CH3 4.78E+16 0.0 84000. C2H5CHO+R4CH3<=>C3H8+R5CHO 2.50E+12 0.0 9000. END