ELEMENTS H O C N HE AR END SPECIES ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: C6H12Z-1 H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ !ch2//c//o CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H8Y-2 !ch3/ch//ch/ch3 C4H10 !C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H3CHOZ !ch(//o)/ch//ch2 !C6H12Z-1 C6H12Z ! ch3ch(/ch3)ch2/ch//ch2 (R59C7H15) or ch3/ch//ch/ch2/ch2/ch3 C2H5COOOH ! ch3/ch(/o/oh)/ch(//o) and isomers (Xiangzan 20151216) C3H7COOOH ! ch3/ch2/ch(/o/oh)/ch(//o) and isomers (Xiangzan 20151216) C5H9COOOHZ ! ch2//ch/ch2/ch2/ch(/o/oh)/ch(//o) and isomers (Xiangzan 20151216) !C5H11COOOH ! ch3/ch2/ch2/ch2/ch(/o/oh)/ch(//o) and isomers (Xiangzan 20151216) C6KET12 ! ch3/ch2/ch2/ch2/ch(/o/oh)/ch(//o) C6KET13 ! ch3/ch2/ch2/ch(/o/oh)/ch2/ch(//o) C6KET14 ! ch3/ch2/ch(/o/oh)/ch2/ch2/ch(//o) C6KET15 ! ch3/ch(/o/oh)/ch2/ch2/ch2/ch(//o) C6KET16 ! ch2(/o/oh)/ch2/ch2/ch2/ch2/ch(//o) C6KET21 ! ch3/ch2/ch2/ch2/c(//o)/ch2(/o/oh) C6KET23 ! ch3/ch2/ch2/ch(/o/oh)/c(//o)/ch3 C6KET24 ! ch3/ch2/ch(/o/oh)/ch2/c(//o)/ch3 C6KET25 ! ch3/ch(/o/oh)/ch2/ch2/c(//o)/ch3 C6KET26 ! ch2(/o/oh)/ch2/ch2/ch2/c(//o)/ch3 C6KET31 ! ch3/ch2/ch2/c(//o)/ch2/ch2(/o/oh) C6KET32 ! ch3/ch2/ch2/c(//o)/ch(/o/oh)/ch3 C6KET34 ! ch3/ch2/ch(/o/oh)/c(//o)/ch2/ch3 C6KET35 ! ch3/ch(/o/oh)/ch2/c(//o)/ch2/ch3 C6KET36 ! ch2(/o/oh)/ch2/ch2/c(//o)/ch2/ch3 C5H10OHCOOOH ! ch3/ch(/oh)/ch2/ch2/ch(/o/oh)/ch(//o) and isomers (Xiangzan 20151216) C4H9COOOH C6H13COOOH C4H7OCOOOH C3H5COOOHZ C2H3COOOHZ C2H4OHCOOOH C3H6OHCOOOH C3H6COCHOOOH C2H3OCOOOH CH2COCHOOOH C4H9CHO C6H10Z2 C6H10Z213 !ch2//ch/ch//ch/ch2/ch3 C5H8Z2 C3H5OHZ C6H11OHZ C6H11OOHZ C6H11OOHZ-1 !< m42 > ch3/ch2/ch2/ch(/o/oh)/ch//ch2 C6H11OOHZ-2 !< m43 > ch2(/o/oh)/ch//ch/ch2/ch2/ch3 C3H4Z2 C5H10Z C6H12OHOOH C5H9OHZ C3H5OOHZ C3H5OOHZ-1 !< m56 > ch2(/o/oh)/ch//ch2 C6H9OOHZ2 C4H7OOHZ C4H7OOHZ-1 !< m80 > ch3/ch(/o/oh)/ch//ch2 C4H7OOHZ-2 !< m189 > ch2(/o/oh)/ch//ch/ch3 C3H3OOHZ2 C4H8CHOOOH C5H7OOHZ2 C3H3OOHT C3H7CHO C4H5OOHZ2 C5H8T C5H9OOHZ C5H9OOHZ-1 !< m116 > ch3/ch2/ch(/o/oh)/ch//ch2 C5H9OOHZ-2 !ch2(/o/oh)/ch//ch/ch2/ch3 no this structure in the original model C6H10OHOOHZ C5H10CHOOOH C4H6OHOOHZ C5H8OHOOHZ C5H11CHO C4H7OHZ C3H4OHOOHZ !C3H5OHY C5H12CO C7H14Z C4H7OOHY C7H14Y C5H10Y C5H9CHOZ !ch(//o)/ch//ch/ch2/ch2/ch3 C3H6COZ !ch2//ch/c(//o)/ch3 C4H8COZ !ch2//ch/c(//o)/ch2/ch3 update therm with thergas C5H10COZ !ch2//ch/c(//o)/ch2/ch2/ch3 update therm with thergas C3H5CHOZ !ch(//o)/ch//ch/ch3 C3H5OOHY C5H11OHCO C5H10OHCHO C6H14CO C6H13CHO C4H7CHOZ !ch(//o)/ch//ch/ch2/ch3 C3H6CHO2 C3H7COCHO C3H6OHCHO C4H10CO C3H4CHOOOHZ C2H2CHOOOHZ CH2CHO2 C2H4OHCHO C4H7OHY C5H9OOHY C3H7OHCO C2H4COZ C3H4T C12H24Z C4H9OH C3H7OOH C4H9OOH C5H12 C6H11CHOZ C7H13OHZ C5H11OH C7H14OZ C4H10O C5H12O C7H14OOZ C4H10OO C5H12OO C8H16Z C6H14 C9H18Z C10H20Z C7H16 C8H18 C6H13OOH C5H11OOH C7H15OOH C3H6OHOOH C4H8OHOOH C2H4CHOOOH ! Secondary molecules : !C3H4YZ C4H6YZ C10H21CHO C7H12Z2 C7H15CHO C8H17CHO C5H9OHY C6H12Y C5H9CHOY C6H11OHY C6H12OOY C10H18Y2 C12H22Y2 C7H12Y2V C11H20Y2 C7H13OHY C7H13OOHY C8H16Y C7H13CHOY C8H15OHY C8H16OOY C9H18Y C14H26Y2 C9H16Y2V C13H24Y2 !C3H6YV !C2H3CHOYV !C3H5OHYV !C3H6OOYV !C4H8YV !C4H6Y2V2 C8H14Y2V C6H11OOHY C6H11CHOY C7H14OOY ! Cyclic primary molecules : C2H4O#3 C3H6O#3 C3H6O#4 C4H8O#3 C4H8O#4 C4H8O#5 C6H10O#3Z C6H10O#4Z C6H10O#5Z C6H10OZ#6 C6H10OZ#3 C6H10OZ#4 C6H10OZ#5 C6H12O#3 C6H12O#4 C6H12O#5 C6H12O#525 !2.5-dimethyltetrahydrofurans C6H12O#6 C6H11O#3OH C6H11O#4OH C6H11O#5OH C6H11O#5OHTHF !Added to extract 2-methyl,5-hydroxymethyl-THF C6H11O#6OH C5H10O#3 C5H10O#4 C5H10O#5 C5H10O#6 C7H14O#3 C7H14O#4 C7H14O#5 C7H14O#6 C4H8O#6CO C4H6O#3Z C4H6OZ#5 C4H6OZ#4 C4H8O#3CO C3H4OZ#4 C4H8O#4CO C4H8O#5CO C3H5O#3OH C4H7O#4OH C3H5O#4OH C4H7O#3CHO C4H7O#4CHO C4H7O#5CHO C4H7O#3OH C4H7O#5OH C2H4O#4CO C2H3O#3CHO C2H4O#3CO ! Cyclic secondary molecules : C6H10Z#6 C8H14Z#6 C7H12Z#6 C12H24O#3 C8H16O#3 C9H18O#3 C10H20O#3 C9H16Z#6 C5H7O#4COOOHZ C5H7O#5COOOHZ C5H7OZ#6COOOH C5H7OZ#4COOOH C5H7OZ#5COOOH C5H9O#4COOOH C5H9O#5COOOH C5H9O#6COOOH C5H8O#4OHCOOOH C5H8O#5OHCOOOH C5H8O#6OHCOOOH ! Free radicals : R1H R2OH R3OOH R4CH3 R5CHO R6CH2OH R7CH3O R8CH3OO R9C2HT R10C2H3V R11C2H5 !ch3/ch2(.) R12CHCOV R13CH2CHO R14CH3CO R15C2H5O R16C2H4OOH R17C2H5OO R18CH3COOO R19C3H7 !ch3/ch2/ch2(.) R20C4H9 R21C6H11Z R22C6H11X !ch2//ch/ch(.)/ch2/ch2/ch3 R23C6H11Z R24C6H11Z R25C6H13 R26C6H13 R27C6H12OH R28C6H12OH R29C5H11 R30C7H15 R31C7H15 R32C3H7OO R33C4H9OO R34C6H11OOZ R35C6H11V R36C6H11V R37C4H7Z R38C6H11OOZ R39C6H11OOZ R40C6H11OOZ R41C6H11OOZ R42C3H5Y R43C6H13OO R44C6H13OO R45C6H13 R46C6H12OHOO R46C6H12OOHO R47C6H12OH R48C6H12OH R49C6H12OHOO R49C6H12OOHO R50C6H12OH R51C6H12OH R52C6H12OH R53C5H11OO R54C5H11 R55C7H15OO R56C7H15 R57C7H15 R58C7H15OO R59C7H15 R60C7H15 R61C7H15 R62C3H6OOH R63C3H6OOH R64C4H8OOH R65C4H8OOH R66C4H8OOH R67C6H10OOHZ R68C6H10OOHZ R69C6H10OOHX R70C6H10OOHV R71C4H9CO !ch3/ch2/ch2/ch2/c(.)(//o) R72C4H7OOZ R73C4H7V R74C6H10OOHV R75C6H10OOHV R76C6H10OOHZ R77C6H10OOHZ R78C6H10OOHZ R79C6H10OOHV R80C6H10OOHV R81C6H10OOHZ R82C6H10OOHZ R83C6H10OOHX R84C6H10OOHV R85C6H10OOHV R86C6H10OOHZ R87C6H10OOHZ R88C6H10OOHX R89C6H10OOHV R90C6H10OOHV R91C3H5OOZ R92C6H12OOH R93C6H12OOH R94C6H12OOH R95C6H12OOH R96C6H12OOH R97C6H12OOH R98C6H12OOH R99C6H12OOH R100C6H12OOH R101C6H13OO R102C6H11OHOOH R103C6H11OHOOH R104C6H11OHOOH R105C6H11OHOOH R106C6H11OHOOH R107C6H12OHOO R108C6H12OH R109C3H6OH R110C6H12OHOO R111C6H12OH R112C4H8OH !ch2(/oh)/ch2/ch2/ch2(.) R113C6H11OHOOH R114C6H11OHOOH R115C6H11OHOOH R116C6H11OHOOH R117C6H12OHOO R118C6H12OHOO R119C6H12OH R120C3H6OH !ch3/ch(/oh)/ch2(.) R121C6H12OHOO R122C6H12OH R123C4H8OH !ch3/ch(/oh)/ch2/ch2(.) R124C5H10OOH R125C5H10OOH R126C5H10OOH R127C5H10OOH R128C5H11OO R129C7H14OOH R130C7H14OOH R131C7H14OOH R132C7H14OOH R133C7H14OOH R134C7H14OOH R135C7H15OO R136C7H15OO R137C7H15 R138C7H14OOH R139C7H14OOH R140C7H14OOH R141C7H14OOH R142C7H14OOH R143C7H15OO R144C3H7 R145C7H15OO R146C7H15 R147C4H9 R148C7H15OO R149C7H15 R150C5H11 R151C3H6OOOOH R152C3H6OOOOH R153C4H8OOOOH R154C4H8OOOOH R155C4H8OOOOH R156C4H8OOH R157C6H10OOOOHZ R158C6H10OOHV R159C6H10OOOOHZ R160C6H10OOOOHZ R161C6H10OOOOHZ R162C6H10OOHZ R163C4H8COOOH R164C4H9COOO R165C4H8CHO !ch3/ch(.)/ch2/ch2/ch(//o) PC4H8CHO-3 R166C4H8CHO !ch2(.)/ch2/ch2/ch2/ch(//o) PC4H8CHO-4 R167C4H6OOHX R168C4H6OOHV R169C4H6OOHV R170C4H8COOOH R171C6H10OOOOHZ R172C6H10OOOOHZ R173C3H4OOHX R174C6H10OOOOHZ R175C6H10OOHX R176C4H6OOHZ R177C6H10OOHZ R178C6H10OOHZ R179CH2COOOH R180C6H10OOOOHZ R181C6H10OOOOHZ R182C4H6OOHZ R183C6H10OOOOHZ R184C6H10OOOOHZ R185C3H6OOH R186C4H8COOOH R187C6H10OOHZ R188C4H8OOH R189C6H10OOOOHZ R190C6H10OOOOHZ R191C6H10OOOOHZ R192C6H10OOOOHZ R193C6H10OOHZ R194C3H6OOH R195C4H8COOOH R196C4H8OOH R197C3H4OOHV R198C3H4OOHV R199C6H12OOOOH R200C6H12OOOOH R201C6H12OOOOH R202C6H12OOOOH R203C6H12OOH R204C6H12OOOOH R205C6H12OOOOH R206C6H12OOH R207C6H12OOOOH R208C6H12OOOOH R209C6H12OOH R210C6H12OOOOH R211C6H12OOH R212C6H12OOH R213C6H12OOH R214C6H12OOH R215C6H12OOH R216C6H11OHOOOOH R217C6H11OHOOOOH R218C6H11OHOOOOH R219C6H11OHOOOOH R220C6H11OHOOH R221C3H5OHOOH R222C6H11OHOOOOH R223C4H7OHOOH R224C6H11OHOOH R225C6H11OHOOH R226C6H11OHOOH R227C6H11OHOOH R228C6H11OHOOH R229C6H12OHOO R230C6H12OH R231C3H6OHOO R232C6H11OHOOH R233C6H11OHOOH R234C6H11OHOOH R235C6H11OHOOH R236C6H12OHOO R237C4H8OHOO R238C4H8OH !ch(.)(/oh)/ch2/ch2/ch3 R239C6H11OHOOOOH R240C6H11OHOOH R241C6H11OHOOOOH R242C6H11OHOOOOH R243C6H11OHOOH R244C6H11OHOOOOH R245C3H5OHOOH R246C6H11OHOOH R247C6H11OHOOH R248C6H11OHOOH R249C6H11OHOOH R250C6H11OHOOH R251C6H11OHOOH R252C6H11OHOOH R253C6H11OHOOH R254C6H11OHOOH R255C6H11OHOOH R256C6H12OHOO R257C3H6OHOO R257C3H6OOHO R258C6H11OHOOH R259C6H11OHOOH R260C6H11OHOOH R261C6H11OHOOH R262C6H12OHOO R262C6H12OOHO R263C4H8OHOO R264C4H8OH !ch2(.)/ch(/oh)/ch2/ch3 R265C5H10OOOOH R266C5H10OOOOH R267C5H10OOOOH R268C5H10OOH R269C5H10OOOOH R270C5H10OOH R271C5H10OOH R272C5H10OOH R273C5H10OOH R274C7H14OOOOH R275C7H14OOOOH R276C7H14OOOOH R277C7H14OOOOH R278C7H14OOOOH R279C7H14OOH R280C7H14OOOOH R281C5H10OOH R282C7H14OOH R283C7H14OOH R284C7H14OOH R285C7H14OOH R286C7H14OOH R287C7H14OOH R288C7H14OOH R289C7H14OOH R290C7H14OOH R291C7H15OO R292C7H14OOOOH R293C7H14OOH R294C7H14OOOOH R295C7H14OOOOH R296C7H14OOOOH R297C7H14OOH R298C7H14OOOOH R299C4H8OOH R300C7H14OOH R301C7H14OOH R302C7H14OOH R303C7H14OOH R304C7H14OOH R305C3H7OO R306C7H14OOH R307C7H14OOH R308C7H14OOH R309C7H14OOH R310C7H14OOH R311C7H15OO R312C4H9OO R313C7H14OOH R314C7H14OOH R315C7H14OOH R316C7H14OOH R317C7H15OO R318C5H11OO R319C5H11 R320C4H8OOOOH R321C6H10OOOOHZ R322C4H8COOOOOH R323C4H7CHOOOH R324C4H7CHOOOH R325C4H8CHOOO R326C4H8COOOH R327C4H8COOOH R328C4H8COOOH R329C4H8COOOH R330C4H8CHOOO R331C4H8CHO !ch3/ch2/ch2/ch(.)/ch(//o) PC4H8CHO-1 R332C2H4CHO R333C4H6OOOOHZ R334C4H6OOOOHZ R335C4H8COOOOOH R336C4H8CHOOO R337C4H7CHOOOH R338C4H7CHOOOH R339C3H4OOOOHZ R340C3H4OOOOHZ R341C6H10OOOOHZ R342C6H10OOOOHZ R343C4H6OOOOHZ R344C4H7OOZ R345C4H6OOHV R346C6H10OOOOHZ R347C6H10OOOOHZ R348C4H6OOOOHZ R349C3H6OOOOH R350C4H8COOOOOH R351C4H8CHOOO R352C4H7CHOOOH R353C4H7CHOOOH R354C6H10OOOOHZ R355C4H8OOOOH R356C4H9OO R357C6H10OOOOHZ R358C3H6OOOOH R359C4H8COOOOOH R360C4H7CHOOOH R361C4H7CHOOOH R362C4H8OOOOH R363C6H12OOOOH R364C6H12OOOOH R365C6H12OOOOH R366C6H12OOOOH R367C6H12OOOOH R368C6H12OOOOH R369C6H12OOOOH R370C6H12OOOOH R371C6H12OOH R372C6H11OHOOOOH R373C3H5OHOOOOH R374C3H6OHOO R374C3H6OOHO R375C4H7OHOOOOH R376C4H8OHOO R376C4H8OOHO R377C4H7OHOOH R378C6H11OHOOOOH R379C6H11OHOOOOH R380C6H11OHOOOOH R381C6H11OHOOOOH R382C6H11OHOOH R383C6H11OHOOOOH R384C6H11OHOOH R385C6H11OHOOH R386C6H11OHOOH R387C6H11OHOOH R388C6H12OHOO R389C3H5OHOOH R390C3H5OHOOH R391C6H11OHOOOOH R392C6H11OHOOH R393C6H11OHOOOOH R394C6H11OHOOOOH R395C6H11OHOOH R396C6H11OHOOOOH R397C6H11OHOOH R398C6H11OHOOH R399C6H11OHOOH R400C6H11OHOOH R401C6H11OHOOH R402C4H7OHOOH R403C4H7OHOOH R404C4H7OHOOH R405C4H8OHOO R406C6H11OHOOOOH R407C4H7OHOOH R408C6H11OHOOOOH R409C3H5OHOOOOH R410C6H11OHOOOOH R411C6H11OHOOOOH R412C4H7OHOOH R413C6H11OHOOOOH R414C6H11OHOOOOH R415C6H11OHOOOOH R416C6H11OHOOH R417C6H11OHOOOOH R418C6H11OHOOOOH R419C6H11OHOOOOH R420C6H11OHOOOOH R421C6H11OHOOH R422C6H11OHOOOOH R423C6H11OHOOH R424C6H11OHOOH R425C6H11OHOOH R426C6H11OHOOH R427C6H11OHOOH R428C3H5OHOOH R429C6H11OHOOOOH R430C6H11OHOOH R431C6H11OHOOOOH R432C6H11OHOOOOH R433C6H11OHOOH R434C6H11OHOOOOH R435C6H11OHOOH R436C6H11OHOOH R437C6H11OHOOH R438C6H11OHOOH R439C6H11OHOOH R440C4H7OHOOH R441C4H7OHOOH R442C4H7OHOOH R443C4H8OHOO R443C4H8OOHO R444C5H10OOOOH R445C5H10OOOOH R446C5H10OOOOH R447C5H10OOOOH R448C5H10OOOOH R449C5H10OOH R450C7H14OOOOH R451C5H10OOOOH R452C5H11OO R453C5H10OOH R454C7H14OOOOH R455C7H14OOH R456C7H14OOOOH R457C7H14OOOOH R458C7H14OOOOH R459C7H14OOH R460C7H14OOOOH R461C7H14OOOOH R462C7H14OOH R463C7H14OOH R464C7H14OOOOH R465C7H14OOOOH R466C7H14OOH R467C7H14OOOOH R468C7H14OOH R469C7H14OOH R470C7H14OOH R471C7H14OOOOH R472C5H10OOH R473C7H14OOOOH R474C4H8OOOOH R475C7H14OOOOH R476C7H14OOOOH R477C5H10OOH R478C7H14OOOOH R479C7H14OOOOH R480C7H14OOOOH R481C7H14OOH R482C7H14OOOOH R483C7H14OOOOH R484C7H14OOOOH R485C7H14OOOOH R486C7H14OOH R487C7H14OOOOH R488C7H14OOH R489C7H14OOH R490C7H14OOH R491C7H14OOH R492C7H14OOH R493C4H8OOH R494C7H14OOOOH R495C7H14OOH R496C7H14OOOOH R497C7H14OOOOH R498C7H14OOH R499C7H14OOOOH R500C7H14OOH R501C7H14OOH R502C7H14OOH R503C7H14OOH R504C7H14OOH R505C5H10OOH R506C5H10OOH R507C5H10OOH R508C5H11OO R509C4H7CHOOOOOH R510C4H7CHOOOOOH R511C4H7CHOOOH R512C4H7CHOOOH R513C4H8COOOOOH R514C4H8COOOOOH R515C4H8COOOOOH R516C4H8COOOOOH R517C2H4COOOH R518C4H7CHOOOH R519C4H7CHOOOH R520C2H4CHOOO R521C4H7CHOOOH R522C4H7CHOOOOOH R523C4H7CHOOOOOH R524C4H7CHOOOH R525C2H3CHOOOH R526C4H6OOHV R527C4H7Y R528C4H7CHOOOH R529C4H8CHO !ch3/ch2/ch(.)/ch2/ch(//o) PC4H8CHO-2 R530C4H7CHOOOOOH R531C4H7CHOOOOOH R532C2H3CHOOOH R533C4H8OOH R534C4H9 R535C4H7CHOOOOOH R536C4H7CHOOOOOH R537C6H12OOOOH R538C3H5OHOOH R539C3H6OH !ch3/ch(.)/ch2/oh R540C4H7OHOOH R541C4H8OH !ch3/ch2/ch(.)/ch2/oh R542C4H7OHOOOOH R543C6H11OHOOOOH R544C6H11OHOOOOH R545C6H11OHOOH R546C6H11OHOOOOH R547C6H11OHOOOOH R548C6H11OHOOH R549C6H11OHOOOOH R550C3H5OHOOH R551C6H11OHOOH R552C6H11OHOOH R553C6H11OHOOH R554C6H11OHOOH R555C6H11OHOOH R556C3H5OHOOOOH R557C3H5OHOOOOH R558C6H11OHOOOOH R559C6H11OHOOOOH R560C6H11OHOOOOH R561C6H11OHOOOOH R562C6H11OHOOOOH R563C6H11OHOOOOH R564C3H5OHOOH R565C6H11OHOOOOH R566C6H11OHOOH R567C4H7OHOOH R568C4H7OHOOOOH R569C4H7OHOOOOH R570C4H7OHOOOOH R571C4H7OHOOH R572C4H7OHOOH R573C4H7OHOOH R574C4H7OHOOH R575C4H7OHOOOOH R576C4H7OHOOH R577C4H7OHOOOOH R578C6H11OHOOOOH R579C6H11OHOOOOH R580C6H11OHOOOOH R581C6H11OHOOOOH R582C6H11OHOOOOH R583C6H11OHOOOOH R584C3H5OHOOH R585C6H11OHOOOOH R586C4H7OHOOH R587C3H5OHOOOOH R588C6H11OHOOOOH R589C6H11OHOOOOH R590C6H11OHOOOOH R591C6H11OHOOOOH R592C6H11OHOOOOH R593C6H11OHOOOOH R594C3H5OHOOH R595C6H11OHOOOOH R596C6H11OHOOH R597C4H7OHOOH R598C4H7OHOOOOH R599C4H7OHOOOOH R600C4H7OHOOOOH R601C4H7OHOOH R602C4H7OHOOH R603C5H10OOOOH R604C5H11 R605C5H10OOOOH R606C7H14OOOOH R607C7H14OOOOH R608C7H14OOOOH R609C7H14OOOOH R610C7H14OOOOH R611C7H14OOOOH R612C7H14OOOOH R613C7H14OOOOH R614C7H14OOH R615C5H10OOOOH R616C5H10OOH R617C5H10OOH R618C5H10OOOOH R619C7H14OOOOH R620C7H14OOOOH R621C7H14OOOOH R622C7H14OOOOH R623C7H14OOOOH R624C3H6OOH R625C7H14OOOOH R626C4H8OOH R627C7H14OOOOH R628C5H10OOH R629C4H8OOOOH R630C7H14OOOOH R631C7H14OOOOH R632C7H14OOOOH R633C7H14OOOOH R634C4H8OOH R635C7H14OOOOH R636C7H14OOH R637C5H10OOH R638C7H14OOOOH R639C7H14OOOOH R640C5H10OOOOH R641C5H10OOOOH R642C5H10OOOOH R643C5H10OOH R644C5H10OOH R645C4H7CHOOOOOH R646C4H7CHOOOOOH R647C2H4COOOOOH R648C2H5COOO R649C4H7CHOOOOOH R650C4H7CHOOOOOH R651C2H3CHOOOH R652C2H4COOOH R653C4H7CHOOOOOH R654C4H7CHOOOOOH R655C2H3CHOOOOOH R656C2H4CHOOO R657C4H7OOZ R658C4H7CHOOOOOH R659C2H3CHOOOOOH R660C4H8OOOOH R661C3H5OHOOOOH R662C4H7OHOOOOH R663C6H11OHOOOOH R664C6H11OHOOOOH R665C3H5OHOOOOH R666C3H6OHOO R667C6H11OHOOOOH R668C6H11OHOOOOH R669C6H11OHOOOOH R670C6H11OHOOOOH R671C6H11OHOOOOH R672C6H11OHOOH R673C3H5OHOOOOH R674C6H11OHOOOOH R675C4H7OHOOOOH R676C4H8OHOO R677C4H7OHOOH R678C4H7OHOOOOH R679C4H7OHOOOOH R680C4H7OHOOOOH R681C4H7OHOOOOH R682C4H7OHOOH R683C4H7OHOOOOH R684C3H5OHOOOOH R685C3H6OHOO R686C4H7OHOOOOH R687C4H8OHOO R688C4H7OHOOH R689C3H5OHOOOOH R690C6H11OHOOOOH R691C4H7OHOOOOH R692C4H8OHOO R692C4H8OOHO R693C4H7OHOOH R694C4H7OHOOOOH R695C4H7OHOOOOH R696C7H14OOOOH R697C5H10OOOOH R698C5H10OOOOH R699C3H6OOOOH R700C4H8OOOOH R701C4H9OO R702C5H10OOOOH R703C5H11OO R704C5H10OOH R705C4H8OOOOH R706C7H14OOOOH R707C5H10OOOOH R708C5H11OO R709C5H10OOH R710C5H10OOOOH R711C5H10OOOOH R712C2H4COOOH R713C2H5CO !ch3/ch2/c(.)(//o) R714C2H3CHOOOOOH R715C2H4COOOOOH R716C2H4COOOH R717C2H4CHO R718C4H6OOHV R719C4H6OOHV R720C3H5OHOOH R721C3H6OH R722C6H11OHOOOOH R723C4H7OHOOH R724C4H8OH !ch2(/oh)/ch2/ch(.)/ch3 R725C4H7OHOOOOH R726C4H7OHOOOOH R727C3H6OH R728C4H7OHOOH R729C4H8OH !ch3/c(.)(/oh)/ch2/ch3 R730C4H7OHOOOOH R731C4H7OHOOH R732C4H8OH !ch3/ch(/oh)/ch(.)/ch3 R733C4H7OHOOOOH R734C4H9 R735C5H10OOH R736C5H11 R737C5H10OOOOH R738C5H10OOH R739C5H11 R740C5H10OOOOH R741C2H4COOOOOH R742C2H4COOOOOH R743C3H5OHOOOOH R744C4H7OHOOOOH R745C4H7OHOOOOH R746C4H7OHOOOOH R747C5H10OOOOH R748C5H10OOOOH R749C5H9Z !ch2//ch/ch2/ch2/ch2(.) R750C5H9V !ch2//c(.)/ch2/ch2/ch3 R751C5H9V !ch(.)//ch/ch2/ch2/ch3 Production route is commented R752C5H9Z !ch2//ch/ch2/ch(.)/ch3 R753C5H11COZ !ch2//ch/ch(/o(.))/ch2/ch2/ch3 R754C5H11COZ !ch2(/o(.))/ch//ch/ch2/ch2/ch3 R755C2H3CH2OZ !ch2//ch/ch2(/o(.)) allyloxy !R756C2H3OCH2Z !ch2//ch/o/ch2(.) vinoxylmethyl !R757CH2CH2CHO !ch2(.)/ch2/ch(//o) vinoxylmethyl R758C3H6CHOZ !ch2//ch/ch(/o(.))/ch3 R759C3H5CH2OZ !ch2(/o(.))/ch//ch/ch3 R760C3H5V !ch(.)//ch/ch3 R761C5H9X !ch2//ch/ch(.)/ch2/ch3 R762C4H8CHOZ !ch2//ch/ch(/o(.))/ch2/ch3 R763C4H7CH2OZ !ch2(/o(.))/ch//ch/ch2/ch3 R764C3H6CHO !ch2(.)/ch2/ch2/ch(//o) R765CH3COCH2 !ch2(.)/c(//o)/ch3 R766CH2CH2COCH3 !ch2(.)/ch2/c(//o)/ch3 R767C3H6COCH3 !ch2(.)/ch2/ch2/c(//o)/ch3 R768C3H7COCH2 !ch3/ch2/ch2/c(//o)/ch2(.) R769C2H5COCH2 !ch3/ch2/c(//o)/ch2(.) R770C2H5COC2H4 !ch3/ch2/c(//o)/ch2/ch2(.) RnC5H10CHO-1 !ch3/ch2/ch2/ch2/ch(.)/ch(//o) RnC5H10CHO-2 !ch3/ch2/ch2/ch(.)/ch2/ch(//o) RnC5H10CHO-3 !ch3/ch2/ch(.)/ch2/ch2/ch(//o) RnC5H10CHO-4 !ch3/ch(.)/ch2/ch2/ch2/ch(//o) RnC5H10CHO-5 !ch2(.)/ch2/ch2/ch2/ch2/ch(//o) R771C3H6CHO !ch3/ch(.)/ch2/ch(//o) R772C3H6CHO !ch3/ch2/ch(.)/ch(//o) C4H4 iC4H5 nC4H5 !Cyclic free radicals: ! lumped Free radicals : RCOC2H3Z !ch2//ch/c(.)//o RC5H9Y RCOC3H7 !ch3/ch2/ch2/c(.)(//o) RCOC5H11 !ch3/ch2/ch2/ch2/ch2/c(.)(//o) RC7H13Y RCOC5H9Z !ch3/ch2/ch2/ch//ch/c(.)//o RCOC3H5Z !ch3/ch//ch/c(.)//o RCOC6H13 RCOC4H7Z !ch3/ch2/ch//ch/c(.)//o RCOC6H11Z !ch3/ch2/ch2/ch2/ch//ch/c(.)//o !RC2H3YV RCOC10H21 RC6H11Y RCOC7H15 RCOC8H17 RCOOOC2H3Z RCOOOC3H7 RCOOOC5H11 RCOOOC5H9Z RCOOOC3H5Z RCOOOC6H13 RCOOOC4H7Z RCOOOC6H11Z RCOOOC10H21 RCOOOC7H15 RCOOOC8H17 ! lumped Cyclic free radicals : dC6H9O#4Z dC6H9O#5Z dC6H9OZ#6 dC6H9OZ#4 dC6H9OZ#5 dC6H11O#4 dC6H11O#5 dC6H11O#6 dC6H10O#4OH dC6H10O#5OH dC6H10O#6OH dC6H9Z#6 dC6H11#6 ! c(#1)h2/ch2/ch2/ch2/ch2/c(.)h/1 dOOC6H9O#4Z dOOC6H9O#5Z dOOC6H9OZ#6 dOOC6H9OZ#4 dOOC6H9OZ#5 dOOC6H11O#4 dOOC6H11O#5 dOOC6H11O#6 dOOC6H10O#4OH dOOC6H10O#5OH dOOC6H10O#6OH dC6H8O#4OOHZ dC6H8O#5OOHZ dC6H8OZ#6OOH dC6H8OZ#4OOH dC6H8OZ#5OOH dC6H10O#4OOH dC6H10O#5OOH dC6H10O#6OOH dC6H9O#4OHOOH dC6H9O#5OHOOH dC6H9O#6OHOOH dOOC6H8O#4OOHZ dOOC6H8O#5OOHZ dOOC6H8OZ#6OOH dOOC6H8OZ#4OOH dOOC6H8OZ#5OOH dOOC6H10O#4OOH dOOC6H10O#5OOH dOOC6H10O#6OOH dOOC6H9O#4OHOOH dOOC6H9O#5OHOOH dOOC6H9O#6OHOOH N2 HE AR END REACTIONS ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! ene reaction : C6H12Z-1+C6H12Z-1=>C12H24Z 8.4E+0001 2.500 36700.0 ! MD 1 CN DUPLICATE C6H12Z-1+C6H12Z-1=>C12H24Z 1.1E+0003 2.100 36000.0 ! MD 2 CN DUPLICATE ! retro-ene reaction : C6H12Z-1=>C3H6Y+C3H6Y 8.0E+0012 0.000 56500.0 ! MD 3 CW ! unimolecular initiations : C6H12Z-1=>R749C5H9Z+R4CH3 5.6E+0016 0.000 86913.6 ! UI 4 KB C6H12Z-1=>R37C4H7Z+R11C2H5 3.1E+0016 0.000 85074.9 ! UI 5 KB C6H12Z-1=>R42C3H5Y+R19C3H7 7.8E+0015 0.000 73666.0 ! UI 6 KB C6H12Z-1=>R1H+R22C6H11X 1.7E+0014 0.000 83437.2 ! UI 7 KB C6H12Z-1=>R10C2H3V+R20C4H9 5.1E+0016 0.000 99920.6 ! UI 8 KB ! bimolecular initiations : C6H12Z-1+O2=R3OOH+R21C6H11Z 2.1E+0013 0.000 52033.1 ! BI 9 CN C6H12Z-1+O2=R3OOH+R22C6H11X 1.4E+0012 0.000 34381.4 ! BI 10 CN C6H12Z-1+O2=R3OOH+R23C6H11Z 1.4E+0013 0.000 49652.6 ! BI 11 CN C6H12Z-1+O2=R3OOH+R24C6H11Z 1.4E+0013 0.000 49588.3 ! BI 12 CN C6H12Z-1+C6H12Z-1=>R25C6H13+R22C6H11X 7.4E+0013 0.000 51300.0 ! BI 13 CN C6H12Z-1+C6H12Z-1=>R26C6H13+R22C6H11X 3.8E+0014 0.000 54200.0 ! BI 14 CN ! additions : R1H+C6H12Z-1=>R25C6H13 1.3E+0013 0.000 1560.0 ! AD 15 CN R1H+C6H12Z-1=>R26C6H13 1.3E+0013 0.000 3260.0 ! AD 16 CN !R2OH+C6H12Z-1=>R27C6H12OH 1.4E+0012 0.000 -1040.0 ! AD 17 CN !R2OH+C6H12Z-1=>R28C6H12OH 1.0E+0012 0.000 -1040.0 ! AD 18 CN !OH addition Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 !backward is commented R2OH+C6H12Z-1=R27C6H12OH 7.800E+007 1.290 -2656.0 !High P limit AD 17 CN PLOG/ 0.0013 1.540E+078 -20.700 32402.0/ PLOG/ 0.0100 1.820E+077 -20.000 33874.0/ PLOG/ 0.0130 7.080E+075 -19.580 32874.0/ PLOG/ 0.0250 2.450E+073 -18.790 31361.0/ PLOG/ 0.1000 6.900E+067 -17.010 27909.0/ PLOG/ 0.1315 4.820E+066 -16.640 27162.0/ PLOG/ 1.0000 1.300E+059 -14.170 23079.0/ PLOG/ 10.0000 5.030E+053 -12.230 22976.0/ PLOG/ 100.0000 9.570E+047 -10.230 23772.0/ DUPLICATE R2OH+C6H12Z-1=R27C6H12OH 1.18E+005 2.18 1063.0 !High P limit AD 17 CN PLOG/ 0.0013 4.280E+059 -15.840 11594.0/ PLOG/ 0.0100 4.850E+059 -15.510 12898.0/ PLOG/ 0.0130 1.860E+059 -15.340 12913.0/ PLOG/ 0.0250 1.770E+058 -14.930 12936.0/ PLOG/ 0.1000 9.000E+055 -14.040 12945.0/ PLOG/ 0.1315 2.660E+055 -13.850 12887.0/ PLOG/ 1.0000 1.030E+050 -12.040 11493.0/ PLOG/ 10.0000 4.280E+041 -9.350 8921.0/ PLOG/ 100.0000 1.530E+032 -6.310 6088.0/ DUPLICATE R2OH+C6H12Z-1=R28C6H12OH 7.800E+007 1.290 -2656.0 ! AD 18 CN PLOG/ 0.0013 1.540E+078 -20.700 32402.0/ PLOG/ 0.0100 1.820E+077 -20.000 33874.0/ PLOG/ 0.0130 7.080E+075 -19.580 32874.0/ PLOG/ 0.0250 2.450E+073 -18.790 31361.0/ PLOG/ 0.1000 6.900E+067 -17.010 27909.0/ PLOG/ 0.1315 4.820E+066 -16.640 27162.0/ PLOG/ 1.0000 1.300E+059 -14.170 23079.0/ PLOG/ 10.0000 5.030E+053 -12.230 22976.0/ PLOG/ 100.0000 9.570E+047 -10.230 23772.0/ DUPLICATE R2OH+C6H12Z-1=R28C6H12OH 1.18E+005 2.18 1063.0 ! AD 18 CN PLOG/ 0.0013 4.280E+059 -15.840 11594.0/ PLOG/ 0.0100 4.850E+059 -15.510 12898.0/ PLOG/ 0.0130 1.860E+059 -15.340 12913.0/ PLOG/ 0.0250 1.770E+058 -14.930 12936.0/ PLOG/ 0.1000 9.000E+055 -14.040 12945.0/ PLOG/ 0.1315 2.660E+055 -13.850 12887.0/ PLOG/ 1.0000 1.030E+050 -12.040 11493.0/ PLOG/ 10.0000 4.280E+041 -9.350 8921.0/ PLOG/ 100.0000 1.530E+032 -6.310 6088.0/ DUPLICATE R4CH3+C6H12Z-1=>R30C7H15 1.7E+0011 0.000 7400.0 ! AD 19 CN R4CH3+C6H12Z-1=>R31C7H15 9.6E+0010 0.000 8000.0 ! AD 20 CN !R2OH+C6H12Z-1=>C4H9CHO+R4CH3 1.4E+0012 0.000 -1040.0 ! AD 21 CN !Bimolecular Vinyl alcohol + CH3 Ref:!Zador PCCP., 2009, 11, 11040–11053 R2OH+C6H12Z-1=>C4H9CHO+R4CH3 8.730E+020 -2.350 11290.0 ! AD 21 CN PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE R2OH+C6H12Z-1=>C4H9CHO+R4CH3 1.130E+004 2.500 3238.0 ! AD 21 CN PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE !R2OH+C6H12Z-1=>HCHO+R29C5H11 1.4E+0012 0.000 -1040.0 ! AD 22 CN R2OH+C6H12Z-1=>HCHO+R29C5H11 8.73E+0020 -2.350 11290.0 ! AD 22 CN PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE R2OH+C6H12Z-1=>HCHO+R29C5H11 1.13E+0004 2.500 3238.0 ! AD 22 CN PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C6H12Z-1+R3OOH=>C6H12O#3+R2OH 1.0E+12 0.000 14200.0 ! AD 23 CN roda ! additions with oxygen: R19C3H7+O2=R32C3H7OO 9.0E+0018 -2.500 0.0 ! ADO 23 CN R20C4H9+O2=R33C4H9OO 9.0E+0018 -2.500 0.0 ! ADO 24 CN R21C6H11Z+O2=R34C6H11OOZ 9.0E+0018 -2.500 0.0 ! ADO 25 CN R22C6H11X+O2=R38C6H11OOZ 1.2E+0010 0.000 -2300.0 ! ADO 26 CN R22C6H11X+O2=R39C6H11OOZ 1.2E+0010 0.000 -2300.0 ! ADO 27 CN R23C6H11Z+O2=R40C6H11OOZ 1.8E+0019 -2.500 0.0 ! ADO 28 CN R24C6H11Z+O2=R41C6H11OOZ 1.7E+0019 -2.500 0.0 ! ADO 29 CN R25C6H13+O2=R43C6H13OO 1.7E+0019 -2.500 0.0 ! ADO 30 CN R26C6H13+O2=R44C6H13OO 9.0E+0018 -2.500 0.0 ! ADO 31 CN R27C6H12OH+O2=R46C6H12OHOO 1.8E+0019 -2.500 0.0 ! ADO 32 CN R28C6H12OH+O2=R49C6H12OHOO 1.5E+0018 -2.500 0.0 ! ADO 33 CN R29C5H11+O2=R53C5H11OO 9.0E+0018 -2.500 0.0 ! ADO 34 CN R30C7H15+O2=R55C7H15OO 1.8E+0019 -2.500 0.0 ! ADO 35 CN R31C7H15+O2=R58C7H15OO 1.5E+0018 -2.500 0.0 ! ADO 36 CN R37C4H7Z+O2=R72C4H7OOZ 9.0E+0018 -2.500 0.0 ! ADO 37 CN R42C3H5Y+O2=R91C3H5OOZ 1.2E+0010 0.000 -2300.0 ! ADO 38 CN R45C6H13+O2=R101C6H13OO 1.8E+0019 -2.500 0.0 ! ADO 39 CN R47C6H12OH+O2=R107C6H12OHOO 1.7E+0019 -2.500 0.0 ! ADO 40 CN R48C6H12OH+O2=R110C6H12OHOO 9.0E+0018 -2.500 0.0 ! ADO 41 CN R50C6H12OH+O2=R117C6H12OHOO 1.8E+0019 -2.500 0.0 ! ADO 42 CN R51C6H12OH+O2=R118C6H12OHOO 1.7E+0019 -2.500 0.0 ! ADO 43 CN R52C6H12OH+O2=R121C6H12OHOO 9.0E+0018 -2.500 0.0 ! ADO 44 CN R54C5H11+O2=R128C5H11OO 1.7E+0019 -2.500 0.0 ! ADO 45 CN R56C7H15+O2=R135C7H15OO 1.7E+0019 -2.500 0.0 ! ADO 46 CN R57C7H15+O2=R136C7H15OO 9.0E+0018 -2.500 0.0 ! ADO 47 CN R59C7H15+O2=R143C7H15OO 1.8E+0019 -2.500 0.0 ! ADO 48 CN R60C7H15+O2=R145C7H15OO 1.7E+0019 -2.500 0.0 ! ADO 49 CN R61C7H15+O2=R148C7H15OO 9.0E+0018 -2.500 0.0 ! ADO 50 CN R62C3H6OOH+O2=R151C3H6OOOOH 1.7E+0019 -2.500 0.0 ! ADO 51 CN R63C3H6OOH+O2=R152C3H6OOOOH 9.0E+0018 -2.500 0.0 ! ADO 52 CN R64C4H8OOH+O2=R153C4H8OOOOH 1.8E+0019 -2.500 0.0 ! ADO 53 CN R65C4H8OOH+O2=R154C4H8OOOOH 1.7E+0019 -2.500 0.0 ! ADO 54 CN R66C4H8OOH+O2=R155C4H8OOOOH 9.0E+0018 -2.500 0.0 ! ADO 55 CN R67C6H10OOHZ+O2=R157C6H10OOOOHZ 1.8E+0019 -2.500 0.0 ! ADO 56 CN R68C6H10OOHZ+O2=R159C6H10OOOOHZ 1.8E+0019 -2.500 0.0 ! ADO 57 CN R69C6H10OOHX+O2=R160C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 58 CN R69C6H10OOHX+O2=R161C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 59 CN R71C4H9CO+O2=R164C4H9COOO 1.0E+0019 -2.500 0.0 ! ADO 60 CN R76C6H10OOHZ+O2=R171C6H10OOOOHZ 1.0E+0019 -2.500 0.0 ! ADO 61 CN R77C6H10OOHZ+O2=R172C6H10OOOOHZ 1.7E+0019 -2.500 0.0 ! ADO 62 CN R78C6H10OOHZ+O2=R174C6H10OOOOHZ 9.0E+0018 -2.500 0.0 ! ADO 63 CN R81C6H10OOHZ+O2=R180C6H10OOOOHZ 9.5E+0018 -2.500 0.0 ! ADO 64 CN R82C6H10OOHZ+O2=R181C6H10OOOOHZ 9.0E+0018 -2.500 0.0 ! ADO 65 CN R83C6H10OOHX+O2=R183C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 66 CN R83C6H10OOHX+O2=R184C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 67 CN R86C6H10OOHZ+O2=R189C6H10OOOOHZ 1.5E+0018 -2.500 0.0 ! ADO 68 CN R87C6H10OOHZ+O2=R190C6H10OOOOHZ 1.0E+0019 -2.500 0.0 ! ADO 69 CN R88C6H10OOHX+O2=R191C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 70 CN R88C6H10OOHX+O2=R192C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 71 CN R92C6H12OOH+O2=R199C6H12OOOOH 1.5E+0018 -2.500 0.0 ! ADO 72 CN R93C6H12OOH+O2=R200C6H12OOOOH 1.0E+0019 -2.500 0.0 ! ADO 73 CN R94C6H12OOH+O2=R201C6H12OOOOH 1.8E+0019 -2.500 0.0 ! ADO 74 CN R95C6H12OOH+O2=R202C6H12OOOOH 1.7E+0019 -2.500 0.0 ! ADO 75 CN R96C6H12OOH+O2=R204C6H12OOOOH 9.0E+0018 -2.500 0.0 ! ADO 76 CN R97C6H12OOH+O2=R205C6H12OOOOH 1.8E+0019 -2.500 0.0 ! ADO 77 CN R98C6H12OOH+O2=R207C6H12OOOOH 1.8E+0019 -2.500 0.0 ! ADO 78 CN R99C6H12OOH+O2=R208C6H12OOOOH 1.8E+0019 -2.500 0.0 ! ADO 79 CN R100C6H12OOH+O2=R210C6H12OOOOH 1.7E+0019 -2.500 0.0 ! ADO 80 CN R102C6H11OHOOH+O2=R216C6H11OHOOOOH 3.0E+0018 -2.500 0.0 ! ADO 81 CN R103C6H11OHOOH+O2=R217C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 82 CN R104C6H11OHOOH+O2=R218C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 83 CN R105C6H11OHOOH+O2=R219C6H11OHOOOOH 1.7E+0019 -2.500 0.0 ! ADO 84 CN R106C6H11OHOOH+O2=R222C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 85 CN R108C6H12OH+O2=R229C6H12OHOO 1.0E+0019 -2.500 0.0 ! ADO 86 CN R109C3H6OH+O2=R231C3H6OHOO 9.0E+0018 -2.500 0.0 ! ADO 87 CN R111C6H12OH+O2=R236C6H12OHOO 1.8E+0019 -2.500 0.0 ! ADO 88 CN R112C4H8OH+O2=R237C4H8OHOO 9.0E+0018 -2.500 0.0 ! ADO 89 CN R113C6H11OHOOH+O2=R239C6H11OHOOOOH 2.0E+0019 -2.500 0.0 ! ADO 90 CN R114C6H11OHOOH+O2=R241C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 91 CN R115C6H11OHOOH+O2=R242C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 92 CN R116C6H11OHOOH+O2=R244C6H11OHOOOOH 1.7E+0019 -2.500 0.0 ! ADO 93 CN R119C6H12OH+O2=R256C6H12OHOO 1.9E+0019 -2.500 0.0 ! ADO 94 CN R120C3H6OH+O2=R257C3H6OHOO 1.5E+0018 -2.500 0.0 ! ADO 95 CN R122C6H12OH+O2=R262C6H12OHOO 1.0E+0019 -2.500 0.0 ! ADO 96 CN R123C4H8OH+O2=R263C4H8OHOO 9.0E+0018 -2.500 0.0 ! ADO 97 CN R124C5H10OOH+O2=R265C5H10OOOOH 1.8E+0019 -2.500 0.0 ! ADO 98 CN R125C5H10OOH+O2=R266C5H10OOOOH 1.8E+0019 -2.500 0.0 ! ADO 99 CN R126C5H10OOH+O2=R267C5H10OOOOH 1.7E+0019 -2.500 0.0 ! ADO 100 CN R127C5H10OOH+O2=R269C5H10OOOOH 9.0E+0018 -2.500 0.0 ! ADO 101 CN R129C7H14OOH+O2=R274C7H14OOOOH 9.5E+0018 -2.500 0.0 ! ADO 102 CN R130C7H14OOH+O2=R275C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 103 CN R131C7H14OOH+O2=R276C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 104 CN R132C7H14OOH+O2=R277C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 105 CN R133C7H14OOH+O2=R278C7H14OOOOH 1.7E+0019 -2.500 0.0 ! ADO 106 CN R134C7H14OOH+O2=R280C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 107 CN R137C7H15+O2=R291C7H15OO 1.8E+0019 -2.500 0.0 ! ADO 108 CN R138C7H14OOH+O2=R292C7H14OOOOH 2.6E+0019 -2.500 0.0 ! ADO 109 CN R139C7H14OOH+O2=R294C7H14OOOOH 1.5E+0018 -2.500 0.0 ! ADO 110 CN R140C7H14OOH+O2=R295C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 111 CN R141C7H14OOH+O2=R296C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 112 CN R142C7H14OOH+O2=R298C7H14OOOOH 1.7E+0019 -2.500 0.0 ! ADO 113 CN R144C3H7+O2=R305C3H7OO 1.6E+0019 -2.500 0.0 ! ADO 114 CN R146C7H15+O2=R311C7H15OO 2.5E+0019 -2.500 0.0 ! ADO 115 CN R147C4H9+O2=R312C4H9OO 1.5E+0018 -2.500 0.0 ! ADO 116 CN R149C7H15+O2=R317C7H15OO 1.0E+0019 -2.500 0.0 ! ADO 117 CN R150C5H11+O2=R318C5H11OO 9.0E+0018 -2.500 0.0 ! ADO 118 CN R156C4H8OOH+O2=R320C4H8OOOOH 1.0E+0019 -2.500 0.0 ! ADO 119 CN R162C6H10OOHZ+O2=R321C6H10OOOOHZ 1.0E+0019 -2.500 0.0 ! ADO 120 CN R163C4H8COOOH+O2=R322C4H8COOOOOH 1.0E+0019 -2.500 0.0 ! ADO 121 CN R165C4H8CHO+O2=R330C4H8CHOOO 1.7E+0019 -2.500 0.0 ! ADO 122 CN R166C4H8CHO+O2=R325C4H8CHOOO 9.0E+0018 -2.500 0.0 ! ADO 123 CN R167C4H6OOHX+O2=R333C4H6OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 124 CN R167C4H6OOHX+O2=R334C4H6OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 125 CN R170C4H8COOOH+O2=R335C4H8COOOOOH 2.5E+0018 -2.500 0.0 ! ADO 126 CN R173C3H4OOHX+O2=R339C3H4OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 127 CN R173C3H4OOHX+O2=R340C3H4OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 128 CN R175C6H10OOHX+O2=R341C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 129 CN R175C6H10OOHX+O2=R342C6H10OOOOHZ 1.2E+0010 0.000 -2300.0 ! ADO 130 CN R176C4H6OOHZ+O2=R343C4H6OOOOHZ 1.5E+0018 -2.500 0.0 ! ADO 131 CN R177C6H10OOHZ+O2=R346C6H10OOOOHZ 1.7E+0019 -2.500 0.0 ! ADO 132 CN R178C6H10OOHZ+O2=R347C6H10OOOOHZ 9.0E+0018 -2.500 0.0 ! ADO 133 CN R182C4H6OOHZ+O2=R348C4H6OOOOHZ 1.0E+0019 -2.500 0.0 ! ADO 134 CN R185C3H6OOH+O2=R349C3H6OOOOH 1.0E+0019 -2.500 0.0 ! ADO 135 CN R186C4H8COOOH+O2=R350C4H8COOOOOH 1.0E+0019 -2.500 0.0 ! ADO 136 CN R187C6H10OOHZ+O2=R354C6H10OOOOHZ 1.9E+0019 -2.500 0.0 ! ADO 137 CN R188C4H8OOH+O2=R355C4H8OOOOH 1.5E+0018 -2.500 0.0 ! ADO 138 CN R193C6H10OOHZ+O2=R357C6H10OOOOHZ 1.8E+0019 -2.500 0.0 ! ADO 139 CN R194C3H6OOH+O2=R358C3H6OOOOH 1.5E+0018 -2.500 0.0 ! ADO 140 CN R195C4H8COOOH+O2=R359C4H8COOOOOH 1.0E+0019 -2.500 0.0 ! ADO 141 CN R196C4H8OOH+O2=R362C4H8OOOOH 9.0E+0018 -2.500 0.0 ! ADO 142 CN R203C6H12OOH+O2=R363C6H12OOOOH 1.8E+0019 -2.500 0.0 ! ADO 143 CN R206C6H12OOH+O2=R364C6H12OOOOH 9.0E+0018 -2.500 0.0 ! ADO 144 CN R209C6H12OOH+O2=R365C6H12OOOOH 1.0E+0019 -2.500 0.0 ! ADO 145 CN R211C6H12OOH+O2=R366C6H12OOOOH 9.5E+0018 -2.500 0.0 ! ADO 146 CN R212C6H12OOH+O2=R367C6H12OOOOH 9.0E+0018 -2.500 0.0 ! ADO 147 CN R213C6H12OOH+O2=R368C6H12OOOOH 1.0E+0019 -2.500 0.0 ! ADO 148 CN R214C6H12OOH+O2=R369C6H12OOOOH 1.7E+0019 -2.500 0.0 ! ADO 149 CN R215C6H12OOH+O2=R370C6H12OOOOH 9.0E+0018 -2.500 0.0 ! ADO 150 CN R220C6H11OHOOH+O2=R372C6H11OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 151 CN R221C3H5OHOOH+O2=R373C3H5OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 152 CN R223C4H7OHOOH+O2=R375C4H7OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 153 CN R224C6H11OHOOH+O2=R378C6H11OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 154 CN R225C6H11OHOOH+O2=R379C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 155 CN R226C6H11OHOOH+O2=R380C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 156 CN R227C6H11OHOOH+O2=R381C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 157 CN R228C6H11OHOOH+O2=R383C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 158 CN R230C6H12OH+O2=R388C6H12OHOO 1.8E+0019 -2.500 0.0 ! ADO 159 CN R232C6H11OHOOH+O2=R391C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 160 CN R233C6H11OHOOH+O2=R393C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 161 CN R234C6H11OHOOH+O2=R394C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 162 CN R235C6H11OHOOH+O2=R396C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 163 CN R238C4H8OH+O2=R405C4H8OHOO 1.0E+0019 -2.500 0.0 ! ADO 164 CN R240C6H11OHOOH+O2=R406C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 165 CN R243C6H11OHOOH+O2=R408C6H11OHOOOOH 2.5E+0018 -2.500 0.0 ! ADO 166 CN R245C3H5OHOOH+O2=R409C3H5OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 167 CN R246C6H11OHOOH+O2=R410C6H11OHOOOOH 9.5E+0018 -2.500 0.0 ! ADO 168 CN R247C6H11OHOOH+O2=R411C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 169 CN R248C6H11OHOOH+O2=R413C6H11OHOOOOH 3.0E+0018 -2.500 0.0 ! ADO 170 CN R249C6H11OHOOH+O2=R414C6H11OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 171 CN R250C6H11OHOOH+O2=R415C6H11OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 172 CN R251C6H11OHOOH+O2=R417C6H11OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 173 CN R252C6H11OHOOH+O2=R418C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 174 CN R253C6H11OHOOH+O2=R419C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 175 CN R254C6H11OHOOH+O2=R420C6H11OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 176 CN R255C6H11OHOOH+O2=R422C6H11OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 177 CN R258C6H11OHOOH+O2=R429C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 178 CN R259C6H11OHOOH+O2=R431C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 179 CN R260C6H11OHOOH+O2=R432C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 180 CN R261C6H11OHOOH+O2=R434C6H11OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 181 CN R264C4H8OH+O2=R443C4H8OHOO 1.5E+0018 -2.500 0.0 ! ADO 182 CN R268C5H10OOH+O2=R444C5H10OOOOH 1.0E+0019 -2.500 0.0 ! ADO 183 CN R270C5H10OOH+O2=R445C5H10OOOOH 1.5E+0018 -2.500 0.0 ! ADO 184 CN R271C5H10OOH+O2=R446C5H10OOOOH 1.0E+0019 -2.500 0.0 ! ADO 185 CN R272C5H10OOH+O2=R447C5H10OOOOH 1.7E+0019 -2.500 0.0 ! ADO 186 CN R273C5H10OOH+O2=R448C5H10OOOOH 9.0E+0018 -2.500 0.0 ! ADO 187 CN R279C7H14OOH+O2=R450C7H14OOOOH 1.9E+0019 -2.500 0.0 ! ADO 188 CN R281C5H10OOH+O2=R451C5H10OOOOH 9.0E+0018 -2.500 0.0 ! ADO 189 CN R282C7H14OOH+O2=R454C7H14OOOOH 1.5E+0018 -2.500 0.0 ! ADO 190 CN R283C7H14OOH+O2=R456C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 191 CN R284C7H14OOH+O2=R457C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 192 CN R285C7H14OOH+O2=R458C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 193 CN R286C7H14OOH+O2=R460C7H14OOOOH 1.7E+0019 -2.500 0.0 ! ADO 194 CN R287C7H14OOH+O2=R461C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 195 CN R288C7H14OOH+O2=R464C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 196 CN R289C7H14OOH+O2=R465C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 197 CN R290C7H14OOH+O2=R467C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 198 CN R293C7H14OOH+O2=R471C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 199 CN R297C7H14OOH+O2=R473C7H14OOOOH 2.5E+0018 -2.500 0.0 ! ADO 200 CN R299C4H8OOH+O2=R474C4H8OOOOH 1.5E+0018 -2.500 0.0 ! ADO 201 CN R300C7H14OOH+O2=R475C7H14OOOOH 9.5E+0018 -2.500 0.0 ! ADO 202 CN R301C7H14OOH+O2=R476C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 203 CN R302C7H14OOH+O2=R478C7H14OOOOH 3.0E+0018 -2.500 0.0 ! ADO 204 CN R303C7H14OOH+O2=R479C7H14OOOOH 2.5E+0019 -2.500 0.0 ! ADO 205 CN R304C7H14OOH+O2=R480C7H14OOOOH 1.5E+0018 -2.500 0.0 ! ADO 206 CN R306C7H14OOH+O2=R482C7H14OOOOH 1.5E+0018 -2.500 0.0 ! ADO 207 CN R307C7H14OOH+O2=R483C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 208 CN R308C7H14OOH+O2=R484C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 209 CN R309C7H14OOH+O2=R485C7H14OOOOH 2.5E+0019 -2.500 0.0 ! ADO 210 CN R310C7H14OOH+O2=R487C7H14OOOOH 1.5E+0018 -2.500 0.0 ! ADO 211 CN R313C7H14OOH+O2=R494C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 212 CN R314C7H14OOH+O2=R496C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 213 CN R315C7H14OOH+O2=R497C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 214 CN R316C7H14OOH+O2=R499C7H14OOOOH 2.5E+0019 -2.500 0.0 ! ADO 215 CN R319C5H11+O2=R508C5H11OO 1.5E+0018 -2.500 0.0 ! ADO 216 CN R323C4H7CHOOOH+O2=R509C4H7CHOOOOOH 1.8E+0019 -2.500 0.0 ! ADO 217 CN R324C4H7CHOOOH+O2=R510C4H7CHOOOOOH 1.0E+0019 -2.500 0.0 ! ADO 218 CN R326C4H8COOOH+O2=R513C4H8COOOOOH 1.0E+0019 -2.500 0.0 ! ADO 219 CN R327C4H8COOOH+O2=R514C4H8COOOOOH 1.8E+0019 -2.500 0.0 ! ADO 220 CN R328C4H8COOOH+O2=R515C4H8COOOOOH 1.7E+0019 -2.500 0.0 ! ADO 221 CN R329C4H8COOOH+O2=R516C4H8COOOOOH 9.0E+0018 -2.500 0.0 ! ADO 222 CN R331C4H8CHO+O2=R336C4H8CHOOO 1.0E+0019 -2.500 0.0 ! ADO 223 CN R332C2H4CHO+O2=R520C2H4CHOOO 9.0E+0018 -2.500 0.0 ! ADO 224 CN R337C4H7CHOOOH+O2=R522C4H7CHOOOOOH 1.7E+0019 -2.500 0.0 ! ADO 225 CN R338C4H7CHOOOH+O2=R523C4H7CHOOOOOH 9.0E+0018 -2.500 0.0 ! ADO 226 CN R352C4H7CHOOOH+O2=R530C4H7CHOOOOOH 9.5E+0018 -2.500 0.0 ! ADO 227 CN R353C4H7CHOOOH+O2=R531C4H7CHOOOOOH 9.0E+0018 -2.500 0.0 ! ADO 228 CN R360C4H7CHOOOH+O2=R535C4H7CHOOOOOH 1.8E+0019 -2.500 0.0 ! ADO 229 CN R361C4H7CHOOOH+O2=R536C4H7CHOOOOOH 1.5E+0018 -2.500 0.0 ! ADO 230 CN R371C6H12OOH+O2=R537C6H12OOOOH 1.9E+0019 -2.500 0.0 ! ADO 231 CN R377C4H7OHOOH+O2=R542C4H7OHOOOOH 3.0E+0018 -2.500 0.0 ! ADO 232 CN R382C6H11OHOOH+O2=R543C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 233 CN R384C6H11OHOOH+O2=R544C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 234 CN R385C6H11OHOOH+O2=R546C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 235 CN R386C6H11OHOOH+O2=R547C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 236 CN R387C6H11OHOOH+O2=R549C6H11OHOOOOH 1.7E+0019 -2.500 0.0 ! ADO 237 CN R389C3H5OHOOH+O2=R556C3H5OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 238 CN R390C3H5OHOOH+O2=R557C3H5OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 239 CN R392C6H11OHOOH+O2=R558C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 240 CN R395C6H11OHOOH+O2=R559C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 241 CN R397C6H11OHOOH+O2=R560C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 242 CN R398C6H11OHOOH+O2=R561C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 243 CN R399C6H11OHOOH+O2=R562C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 244 CN R400C6H11OHOOH+O2=R563C6H11OHOOOOH 1.7E+0019 -2.500 0.0 ! ADO 245 CN R401C6H11OHOOH+O2=R565C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 246 CN R402C4H7OHOOH+O2=R568C4H7OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 247 CN R403C4H7OHOOH+O2=R569C4H7OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 248 CN R404C4H7OHOOH+O2=R570C4H7OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 249 CN R407C4H7OHOOH+O2=R575C4H7OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 250 CN R412C4H7OHOOH+O2=R577C4H7OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 251 CN R416C6H11OHOOH+O2=R578C6H11OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 252 CN R421C6H11OHOOH+O2=R579C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 253 CN R423C6H11OHOOH+O2=R580C6H11OHOOOOH 1.0E+0018 -2.500 0.0 ! ADO 254 CN R424C6H11OHOOH+O2=R581C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 255 CN R425C6H11OHOOH+O2=R582C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 256 CN R426C6H11OHOOH+O2=R583C6H11OHOOOOH 1.7E+0019 -2.500 0.0 ! ADO 257 CN R427C6H11OHOOH+O2=R585C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 258 CN R428C3H5OHOOH+O2=R587C3H5OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 259 CN R430C6H11OHOOH+O2=R588C6H11OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 260 CN R433C6H11OHOOH+O2=R589C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 261 CN R435C6H11OHOOH+O2=R590C6H11OHOOOOH 1.1E+0019 -2.500 0.0 ! ADO 262 CN R436C6H11OHOOH+O2=R591C6H11OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 263 CN R437C6H11OHOOH+O2=R592C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 264 CN R438C6H11OHOOH+O2=R593C6H11OHOOOOH 1.7E+0019 -2.500 0.0 ! ADO 265 CN R439C6H11OHOOH+O2=R595C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 266 CN R440C4H7OHOOH+O2=R598C4H7OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 267 CN R441C4H7OHOOH+O2=R599C4H7OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 268 CN R442C4H7OHOOH+O2=R600C4H7OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 269 CN R449C5H10OOH+O2=R603C5H10OOOOH 1.8E+0019 -2.500 0.0 ! ADO 270 CN R453C5H10OOH+O2=R605C5H10OOOOH 9.5E+0018 -2.500 0.0 ! ADO 271 CN R455C7H14OOH+O2=R606C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 272 CN R459C7H14OOH+O2=R607C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 273 CN R462C7H14OOH+O2=R608C7H14OOOOH 1.7E+0019 -2.500 0.0 ! ADO 274 CN R463C7H14OOH+O2=R609C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 275 CN R466C7H14OOH+O2=R610C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 276 CN R468C7H14OOH+O2=R611C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 277 CN R469C7H14OOH+O2=R612C7H14OOOOH 1.7E+0019 -2.500 0.0 ! ADO 278 CN R470C7H14OOH+O2=R613C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 279 CN R472C5H10OOH+O2=R615C5H10OOOOH 9.0E+0018 -2.500 0.0 ! ADO 280 CN R477C5H10OOH+O2=R618C5H10OOOOH 1.0E+0019 -2.500 0.0 ! ADO 281 CN R481C7H14OOH+O2=R619C7H14OOOOH 1.9E+0019 -2.500 0.0 ! ADO 282 CN R486C7H14OOH+O2=R620C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 283 CN R488C7H14OOH+O2=R621C7H14OOOOH 1.0E+0018 -2.500 0.0 ! ADO 284 CN R489C7H14OOH+O2=R622C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 285 CN R490C7H14OOH+O2=R623C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 286 CN R491C7H14OOH+O2=R625C7H14OOOOH 1.7E+0019 -2.500 0.0 ! ADO 287 CN R492C7H14OOH+O2=R627C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 288 CN R493C4H8OOH+O2=R629C4H8OOOOH 2.5E+0019 -2.500 0.0 ! ADO 289 CN R495C7H14OOH+O2=R630C7H14OOOOH 1.5E+0018 -2.500 0.0 ! ADO 290 CN R498C7H14OOH+O2=R631C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 291 CN R500C7H14OOH+O2=R632C7H14OOOOH 1.0E+0019 -2.500 0.0 ! ADO 292 CN R501C7H14OOH+O2=R633C7H14OOOOH 1.7E+0019 -2.500 0.0 ! ADO 293 CN R502C7H14OOH+O2=R635C7H14OOOOH 9.0E+0018 -2.500 0.0 ! ADO 294 CN R503C7H14OOH+O2=R638C7H14OOOOH 1.8E+0019 -2.500 0.0 ! ADO 295 CN R504C7H14OOH+O2=R639C7H14OOOOH 1.5E+0018 -2.500 0.0 ! ADO 296 CN R505C5H10OOH+O2=R640C5H10OOOOH 1.0E+0019 -2.500 0.0 ! ADO 297 CN R506C5H10OOH+O2=R641C5H10OOOOH 2.5E+0019 -2.500 0.0 ! ADO 298 CN R507C5H10OOH+O2=R642C5H10OOOOH 1.5E+0018 -2.500 0.0 ! ADO 299 CN R511C4H7CHOOOH+O2=R645C4H7CHOOOOOH 1.0E+0019 -2.500 0.0 ! ADO 300 CN R512C4H7CHOOOH+O2=R646C4H7CHOOOOOH 1.8E+0019 -2.500 0.0 ! ADO 301 CN R517C2H4COOOH+O2=R647C2H4COOOOOH 9.0E+0018 -2.500 0.0 ! ADO 302 CN R518C4H7CHOOOH+O2=R649C4H7CHOOOOOH 1.0E+0019 -2.500 0.0 ! ADO 303 CN R519C4H7CHOOOH+O2=R650C4H7CHOOOOOH 1.0E+0019 -2.500 0.0 ! ADO 304 CN R521C4H7CHOOOH+O2=R653C4H7CHOOOOOH 1.0E+0019 -2.500 0.0 ! ADO 305 CN R524C4H7CHOOOH+O2=R654C4H7CHOOOOOH 1.1E+0019 -2.500 0.0 ! ADO 306 CN R525C2H3CHOOOH+O2=R655C2H3CHOOOOOH 1.5E+0018 -2.500 0.0 ! ADO 307 CN R527C4H7Y+O2=R344C4H7OOZ 1.2E+0010 0.000 -2300.0 ! ADO 308 CN R527C4H7Y+O2=R657C4H7OOZ 1.2E+0010 0.000 -2300.0 ! ADO 309 CN R528C4H7CHOOOH+O2=R658C4H7CHOOOOOH 3.0E+0018 -2.500 0.0 ! ADO 310 CN R529C4H8CHO+O2=R351C4H8CHOOO 1.8E+0019 -2.500 0.0 ! ADO 311 CN R532C2H3CHOOOH+O2=R659C2H3CHOOOOOH 1.0E+0019 -2.500 0.0 ! ADO 312 CN R533C4H8OOH+O2=R660C4H8OOOOH 9.5E+0018 -2.500 0.0 ! ADO 313 CN R534C4H9+O2=R356C4H9OO 1.7E+0019 -2.500 0.0 ! ADO 314 CN R538C3H5OHOOH+O2=R661C3H5OHOOOOH 3.0E+0018 -2.500 0.0 ! ADO 315 CN R539C3H6OH+O2=R374C3H6OHOO 1.7E+0019 -2.500 0.0 ! ADO 316 CN R540C4H7OHOOH+O2=R662C4H7OHOOOOH 9.5E+0018 -2.500 0.0 ! ADO 317 CN R541C4H8OH+O2=R376C4H8OHOO 1.8E+0019 -2.500 0.0 ! ADO 318 CN R545C6H11OHOOH+O2=R663C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 319 CN R548C6H11OHOOH+O2=R664C6H11OHOOOOH 1.1E+0019 -2.500 0.0 ! ADO 320 CN R550C3H5OHOOH+O2=R665C3H5OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 321 CN R551C6H11OHOOH+O2=R667C6H11OHOOOOH 9.5E+0018 -2.500 0.0 ! ADO 322 CN R552C6H11OHOOH+O2=R668C6H11OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 323 CN R553C6H11OHOOH+O2=R669C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 324 CN R554C6H11OHOOH+O2=R670C6H11OHOOOOH 1.8E+0019 -2.500 0.0 ! ADO 325 CN R555C6H11OHOOH+O2=R671C6H11OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 326 CN R564C3H5OHOOH+O2=R673C3H5OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 327 CN R566C6H11OHOOH+O2=R674C6H11OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 328 CN R567C4H7OHOOH+O2=R675C4H7OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 329 CN R571C4H7OHOOH+O2=R678C4H7OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 330 CN R572C4H7OHOOH+O2=R679C4H7OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 331 CN R573C4H7OHOOH+O2=R680C4H7OHOOOOH 1.7E+0019 -2.500 0.0 ! ADO 332 CN R574C4H7OHOOH+O2=R681C4H7OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 333 CN R576C4H7OHOOH+O2=R683C4H7OHOOOOH 2.5E+0018 -2.500 0.0 ! ADO 334 CN R584C3H5OHOOH+O2=R684C3H5OHOOOOH 1.0E+0018 -2.500 0.0 ! ADO 335 CN R586C4H7OHOOH+O2=R686C4H7OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 336 CN R594C3H5OHOOH+O2=R689C3H5OHOOOOH 2.5E+0018 -2.500 0.0 ! ADO 337 CN R596C6H11OHOOH+O2=R690C6H11OHOOOOH 1.1E+0019 -2.500 0.0 ! ADO 338 CN R597C4H7OHOOH+O2=R691C4H7OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 339 CN R601C4H7OHOOH+O2=R694C4H7OHOOOOH 2.0E+0019 -2.500 0.0 ! ADO 340 CN R602C4H7OHOOH+O2=R695C4H7OHOOOOH 9.5E+0018 -2.500 0.0 ! ADO 341 CN R604C5H11+O2=R452C5H11OO 1.8E+0019 -2.500 0.0 ! ADO 342 CN R614C7H14OOH+O2=R696C7H14OOOOH 1.9E+0019 -2.500 0.0 ! ADO 343 CN R616C5H10OOH+O2=R697C5H10OOOOH 1.5E+0018 -2.500 0.0 ! ADO 344 CN R617C5H10OOH+O2=R698C5H10OOOOH 2.5E+0018 -2.500 0.0 ! ADO 345 CN R624C3H6OOH+O2=R699C3H6OOOOH 1.7E+0019 -2.500 0.0 ! ADO 346 CN R626C4H8OOH+O2=R700C4H8OOOOH 1.0E+0018 -2.500 0.0 ! ADO 347 CN R628C5H10OOH+O2=R702C5H10OOOOH 9.0E+0018 -2.500 0.0 ! ADO 348 CN R634C4H8OOH+O2=R705C4H8OOOOH 2.5E+0018 -2.500 0.0 ! ADO 349 CN R636C7H14OOH+O2=R706C7H14OOOOH 1.1E+0019 -2.500 0.0 ! ADO 350 CN R637C5H10OOH+O2=R707C5H10OOOOH 1.5E+0018 -2.500 0.0 ! ADO 351 CN R643C5H10OOH+O2=R710C5H10OOOOH 2.6E+0019 -2.500 0.0 ! ADO 352 CN R644C5H10OOH+O2=R711C5H10OOOOH 9.5E+0018 -2.500 0.0 ! ADO 353 CN R651C2H3CHOOOH+O2=R714C2H3CHOOOOOH 1.0E+0019 -2.500 0.0 ! ADO 354 CN R652C2H4COOOH+O2=R715C2H4COOOOOH 1.0E+0019 -2.500 0.0 ! ADO 355 CN R672C6H11OHOOH+O2=R722C6H11OHOOOOH 1.9E+0019 -2.500 0.0 ! ADO 356 CN R677C4H7OHOOH+O2=R725C4H7OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 357 CN R682C4H7OHOOH+O2=R726C4H7OHOOOOH 1.1E+0019 -2.500 0.0 ! ADO 358 CN R688C4H7OHOOH+O2=R730C4H7OHOOOOH 1.0E+0018 -2.500 0.0 ! ADO 359 CN R693C4H7OHOOH+O2=R733C4H7OHOOOOH 1.5E+0018 -2.500 0.0 ! ADO 360 CN R704C5H10OOH+O2=R737C5H10OOOOH 1.0E+0018 -2.500 0.0 ! ADO 361 CN R709C5H10OOH+O2=R740C5H10OOOOH 1.5E+0018 -2.500 0.0 ! ADO 362 CN R712C2H4COOOH+O2=R741C2H4COOOOOH 9.0E+0018 -2.500 0.0 ! ADO 363 CN R713C2H5CO+O2=R648C2H5COOO 1.0E+0019 -2.500 0.0 ! ADO 364 CN R716C2H4COOOH+O2=R742C2H4COOOOOH 2.5E+0018 -2.500 0.0 ! ADO 365 CN R717C2H4CHO+O2=R656C2H4CHOOO 9.5E+0018 -2.500 0.0 ! ADO 366 CN R720C3H5OHOOH+O2=R743C3H5OHOOOOH 9.5E+0018 -2.500 0.0 ! ADO 367 CN R721C3H6OH+O2=R666C3H6OHOO 1.0E+0019 -2.500 0.0 ! ADO 368 CN R723C4H7OHOOH+O2=R744C4H7OHOOOOH 1.0E+0019 -2.500 0.0 ! ADO 369 CN R724C4H8OH+O2=R676C4H8OHOO 1.7E+0019 -2.500 0.0 ! ADO 370 CN R727C3H6OH+O2=R685C3H6OHOO 1.8E+0019 -2.500 0.0 ! ADO 371 CN R728C4H7OHOOH+O2=R745C4H7OHOOOOH 9.0E+0018 -2.500 0.0 ! ADO 372 CN R729C4H8OH+O2=R687C4H8OHOO 1.9E+0019 -2.500 0.0 ! ADO 373 CN R731C4H7OHOOH+O2=R746C4H7OHOOOOH 1.1E+0019 -2.500 0.0 ! ADO 374 CN R732C4H8OH+O2=R692C4H8OHOO 9.5E+0018 -2.500 0.0 ! ADO 375 CN R734C4H9+O2=R701C4H9OO 2.4E+0019 -2.500 0.0 ! ADO 376 CN R735C5H10OOH+O2=R747C5H10OOOOH 9.0E+0018 -2.500 0.0 ! ADO 377 CN R736C5H11+O2=R703C5H11OO 2.5E+0019 -2.500 0.0 ! ADO 378 CN R738C5H10OOH+O2=R748C5H10OOOOH 1.8E+0019 -2.500 0.0 ! ADO 379 CN R739C5H11+O2=R708C5H11OO 9.5E+0018 -2.500 0.0 ! ADO 380 CN ! isomerisations : R21C6H11Z=R22C6H11X 5.7E+0008 1.000 12800.0 ! IS 381 KB R21C6H11Z=R35C6H11V 4.9E+0007 1.000 13800.0 ! IS 382 KB !R21C6H11Z=R36C6H11V 9.9E+0007 0.5 20200.0 ! IS 383 KB ! Attention !R23C6H11Z=R36C6H11V 3.3E+0009 0.5 20700.0 ! IS 384 KB ! Attention R24C6H11Z=R35C6H11V 2.9E+0008 1.000 19100.0 ! IS 385 KB !R24C6H11Z=R36C6H11V 5.7E+0008 0.5 16200.0 ! IS 386 KB ! Attention R25C6H13=R26C6H13 1.5E+0008 1.000 14500.0 ! IS 387 KB R26C6H13=R45C6H13 5.7E+0008 1.000 17300.0 ! IS 388 KB R27C6H12OH=R47C6H12OH 5.7E+0008 1.000 17300.0 ! IS 389 KB R27C6H12OH=R48C6H12OH 1.5E+0008 1.000 14500.0 ! IS 390 KB R28C6H12OH=R50C6H12OH 5.7E+0008 1.000 17300.0 ! IS 391 KB R28C6H12OH=R51C6H12OH 9.9E+0007 1.000 12000.0 ! IS 392 KB R28C6H12OH=R52C6H12OH 2.5E+0007 1.000 19900.0 ! IS 393 KB R29C5H11=R54C5H11 5.7E+0008 1.000 17300.0 ! IS 394 KB R30C7H15=R56C7H15 5.7E+0008 1.000 17300.0 ! IS 395 KB R30C7H15=R57C7H15 1.5E+0008 1.000 14500.0 ! IS 396 KB R31C7H15=R59C7H15 5.7E+0008 1.000 17300.0 ! IS 397 KB R31C7H15=R60C7H15 9.9E+0007 1.000 12000.0 ! IS 398 KB R31C7H15=R61C7H15 2.5E+0007 1.000 19900.0 ! IS 399 KB R32C3H7OO=R62C3H6OOH 3.3E+0009 1.000 32500.0 ! IS 400 KB R32C3H7OO=R63C3H6OOH 8.6E+0008 1.000 28000.0 ! IS 401 KB R33C4H9OO=R64C4H8OOH 3.3E+0009 1.000 32500.0 ! IS 402 KB R33C4H9OO=R65C4H8OOH 5.7E+0008 1.000 25000.0 ! IS 403 KB R33C4H9OO=R66C4H8OOH 1.5E+0008 1.000 25000.0 ! IS 404 KB R34C6H11OOZ=R67C6H10OOHZ 3.3E+0009 1.000 32500.0 ! IS 405 KB R34C6H11OOZ=R68C6H10OOHZ 5.7E+0008 1.000 25000.0 ! IS 406 KB R34C6H11OOZ=R69C6H10OOHX 9.9E+0007 1.000 19500.0 ! IS 407 KB R34C6H11OOZ=R70C6H10OOHV 8.5E+0006 1.000 25300.0 ! IS 408 KB !R37C4H7Z=R73C4H7V 3.3E+0009 0.5 20700.0 ! IS 409 KB ! Attention R38C6H11OOZ=R74C6H10OOHV 1.7E+0009 1.000 36800.0 ! IS 410 KB !R38C6H11OOZ=R75C6H10OOHV 3.3E+0009 0.5 33700.0 ! IS 411 KB ! Attention R38C6H11OOZ=R76C6H10OOHZ 3.3E+0009 1.000 32500.0 ! IS 412 KB R38C6H11OOZ=R77C6H10OOHZ 5.7E+0008 1.000 25000.0 ! IS 413 KB R38C6H11OOZ=R78C6H10OOHZ 1.5E+0008 1.000 25000.0 ! IS 414 KB R39C6H11OOZ=R79C6H10OOHV 1.7E+0009 1.000 36800.0 ! IS 415 KB !R39C6H11OOZ=R80C6H10OOHV 1.7E+0009 0.5 31200.0 ! IS 416 KB ! Attention R40C6H11OOZ=R81C6H10OOHZ 3.3E+0009 1.000 32500.0 ! IS 417 KB R40C6H11OOZ=R82C6H10OOHZ 8.6E+0008 1.000 28000.0 ! IS 418 KB R40C6H11OOZ=R83C6H10OOHX 3.3E+0009 1.000 30000.0 ! IS 419 KB R40C6H11OOZ=R84C6H10OOHV 2.9E+0008 1.000 29300.0 ! IS 420 KB !R40C6H11OOZ=R85C6H10OOHV 5.7E+0008 0.5 27800.0 ! IS 421 KB ! Attention R41C6H11OOZ=R86C6H10OOHZ 5.0E+0009 1.000 35500.0 ! IS 422 KB R41C6H11OOZ=R87C6H10OOHZ 3.3E+0009 1.000 32500.0 ! IS 423 KB R41C6H11OOZ=R88C6H10OOHX 5.7E+0008 1.000 22500.0 ! IS 424 KB R41C6H11OOZ=R89C6H10OOHV 4.9E+0007 1.000 26300.0 ! IS 425 KB !R41C6H11OOZ=R90C6H10OOHV 9.9E+0007 0.5 23800.0 ! IS 426 KB ! Attention R43C6H13OO=R92C6H12OOH 5.0E+0009 1.000 35500.0 ! IS 427 KB R43C6H13OO=R93C6H12OOH 3.3E+0009 1.000 32500.0 ! IS 428 KB R43C6H13OO=R94C6H12OOH 5.7E+0008 1.000 25000.0 ! IS 429 KB R43C6H13OO=R95C6H12OOH 9.9E+0007 1.000 22000.0 ! IS 430 KB R43C6H13OO=R96C6H12OOH 2.5E+0007 1.000 24000.0 ! IS 431 KB R44C6H13OO=R97C6H12OOH 3.3E+0009 1.000 32500.0 ! IS 432 KB R44C6H13OO=R98C6H12OOH 5.7E+0008 1.000 25000.0 ! IS 433 KB R44C6H13OO=R99C6H12OOH 9.9E+0007 1.000 22000.0 ! IS 434 KB R44C6H13OO=R100C6H12OOH 1.7E+0007 1.000 21000.0 ! IS 435 KB R46C6H12OHOO=R102C6H11OHOOH 3.3E+0009 1.000 30500.0 ! IS 436 KB R46C6H12OHOO=R103C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 437 KB R46C6H12OHOO=R104C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 438 KB R46C6H12OHOO=R105C6H11OHOOH 9.9E+0007 1.000 22000.0 ! IS 439 KB R46C6H12OHOO=R106C6H11OHOOH 2.5E+0007 1.000 24000.0 ! IS 440 KB R47C6H12OH=R108C6H12OH 9.9E+0007 1.000 10000.0 ! IS 441 KB R48C6H12OH=R111C6H12OH 5.7E+0008 1.000 17300.0 ! IS 442 KB R48C6H12OH=R108C6H12OH 1.7E+0007 1.000 15400.0 ! IS 443 KB R49C6H12OHOO=R113C6H11OHOOH 1.7E+0009 1.000 27500.0 ! IS 444 KB R49C6H12OHOO=R114C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 445 KB R49C6H12OHOO=R115C6H11OHOOH 9.9E+0007 1.000 22000.0 ! IS 446 KB R49C6H12OHOO=R116C6H11OHOOH 1.7E+0007 1.000 21000.0 ! IS 447 KB R51C6H12OH=R119C6H12OH 2.9E+0008 1.000 13300.0 ! IS 448 KB R52C6H12OH=R122C6H12OH 5.7E+0008 1.000 17300.0 ! IS 449 KB R52C6H12OH=R119C6H12OH 4.9E+0007 1.000 8000.0 ! IS 450 KB R53C5H11OO=R124C5H10OOH 3.3E+0009 1.000 32500.0 ! IS 451 KB R53C5H11OO=R125C5H10OOH 5.7E+0008 1.000 25000.0 ! IS 452 KB R53C5H11OO=R126C5H10OOH 9.9E+0007 1.000 22000.0 ! IS 453 KB R53C5H11OO=R127C5H10OOH 2.5E+0007 1.000 24000.0 ! IS 454 KB R55C7H15OO=R129C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 455 KB R55C7H15OO=R130C7H14OOH 8.6E+0008 1.000 28000.0 ! IS 456 KB R55C7H15OO=R131C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 457 KB R55C7H15OO=R132C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 458 KB R55C7H15OO=R133C7H14OOH 9.9E+0007 1.000 22000.0 ! IS 459 KB R55C7H15OO=R134C7H14OOH 2.5E+0007 1.000 24000.0 ! IS 460 KB R56C7H15=R57C7H15 2.5E+0007 1.000 19900.0 ! IS 461 KB R57C7H15=R137C7H15 5.7E+0008 1.000 17300.0 ! IS 462 KB R58C7H15OO=R138C7H14OOH 1.7E+0009 1.000 29500.0 ! IS 463 KB R58C7H15OO=R139C7H14OOH 8.6E+0008 1.000 28000.0 ! IS 464 KB R58C7H15OO=R140C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 465 KB R58C7H15OO=R141C7H14OOH 9.9E+0007 1.000 22000.0 ! IS 466 KB R58C7H15OO=R142C7H14OOH 1.7E+0007 1.000 21000.0 ! IS 467 KB R60C7H15=R146C7H15 2.9E+0008 1.000 15300.0 ! IS 468 KB R61C7H15=R149C7H15 5.7E+0008 1.000 17300.0 ! IS 469 KB R61C7H15=R146C7H15 4.9E+0007 1.000 10000.0 ! IS 470 KB R66C4H8OOH=R156C4H8OOH 5.7E+0008 1.000 15300.0 ! IS 471 KB R67C6H10OOHZ=R70C6H10OOHV 2.9E+0008 1.000 19100.0 ! IS 472 KB !R67C6H10OOHZ=R158C6H10OOHV 5.7E+0008 0.5 16200.0 ! IS 473 KB ! Attention !R68C6H10OOHZ=R158C6H10OOHV 3.3E+0009 0.5 20700.0 ! IS 474 KB ! Attention R69C6H10OOHX=R162C6H10OOHZ 5.7E+0008 1.000 25300.0 ! IS 475 KB R70C6H10OOHV=R162C6H10OOHZ 9.9E+0007 1.000 10000.0 ! IS 476 KB R71C4H9CO=R165C4H8CHO 5.7E+0008 1.000 23300.0 ! IS 477 KB R71C4H9CO=R166C4H8CHO 1.5E+0008 1.000 20500.0 ! IS 478 KB R72C4H7OOZ=R167C4H6OOHX 3.3E+0009 1.000 30000.0 ! IS 479 KB R72C4H7OOZ=R168C4H6OOHV 2.9E+0008 1.000 29300.0 ! IS 480 KB !R72C4H7OOZ=R169C4H6OOHV 5.7E+0008 0.5 27800.0 ! IS 481 KB ! Attention R74C6H10OOHV=R77C6H10OOHZ 5.7E+0008 1.000 17300.0 ! IS 482 KB R74C6H10OOHV=R78C6H10OOHZ 1.5E+0008 1.000 14500.0 ! IS 483 KB !R75C6H10OOHV=R76C6H10OOHZ 3.3E+0009 0.5 16900.0 ! IS 484 KB ! Attention !R75C6H10OOHV=R77C6H10OOHZ 5.7E+0008 0.5 12400.0 ! IS 485 KB ! Attention !R75C6H10OOHV=R78C6H10OOHZ 1.5E+0008 0.5 18900.0 ! IS 486 KB ! Attention R78C6H10OOHZ=R175C6H10OOHX 2.9E+0008 1.000 9800.0 ! IS 487 KB !R79C6H10OOHV=R177C6H10OOHZ 3.3E+0009 0.5 16900.0 ! IS 488 KB ! Attention !R79C6H10OOHV=R178C6H10OOHZ 8.6E+0008 0.5 14900.0 ! IS 489 KB ! Attention R80C6H10OOHV=R178C6H10OOHZ 8.6E+0008 1.000 19800.0 ! IS 490 KB R81C6H10OOHZ=R84C6H10OOHV 2.9E+0008 1.000 19100.0 ! IS 491 KB !R81C6H10OOHZ=R85C6H10OOHV 5.7E+0008 0.5 16200.0 ! IS 492 KB ! Attention R82C6H10OOHZ=R83C6H10OOHX 5.7E+0008 1.000 12800.0 ! IS 493 KB R82C6H10OOHZ=R84C6H10OOHV 4.9E+0007 1.000 13800.0 ! IS 494 KB !R82C6H10OOHZ=R85C6H10OOHV 9.9E+0007 0.5 20200.0 ! IS 495 KB ! Attention !R85C6H10OOHV=R187C6H10OOHZ 1.7E+0009 0.5 12900.0 ! IS 496 KB ! Attention R86C6H10OOHZ=R88C6H10OOHX 5.7E+0008 1.000 12800.0 ! IS 497 KB R86C6H10OOHZ=R89C6H10OOHV 4.9E+0007 1.000 13800.0 ! IS 498 KB !R86C6H10OOHZ=R90C6H10OOHV 9.9E+0007 0.5 20200.0 ! IS 499 KB ! Attention !R87C6H10OOHZ=R90C6H10OOHV 3.3E+0009 0.5 20700.0 ! IS 500 KB ! Attention R89C6H10OOHV=R193C6H10OOHZ 2.9E+0008 1.000 13300.0 ! IS 501 KB !R90C6H10OOHV=R193C6H10OOHZ 2.9E+0008 0.5 8400.0 ! IS 502 KB ! Attention R91C3H5OOZ=R197C3H4OOHV 1.7E+0009 1.000 36800.0 ! IS 503 KB !R91C3H5OOZ=R198C3H4OOHV 3.3E+0009 0.5 33700.0 ! IS 504 KB ! Attention R92C6H12OOH=R94C6H12OOH 5.7E+0008 1.000 17300.0 ! IS 505 KB R92C6H12OOH=R95C6H12OOH 9.9E+0007 1.000 12000.0 ! IS 506 KB R92C6H12OOH=R96C6H12OOH 2.5E+0007 1.000 19900.0 ! IS 507 KB R93C6H12OOH=R96C6H12OOH 8.6E+0008 1.000 19800.0 ! IS 508 KB R95C6H12OOH=R203C6H12OOH 2.9E+0008 1.000 13300.0 ! IS 509 KB R96C6H12OOH=R203C6H12OOH 4.9E+0007 1.000 8000.0 ! IS 510 KB R97C6H12OOH=R100C6H12OOH 5.7E+0008 1.000 17300.0 ! IS 511 KB R97C6H12OOH=R206C6H12OOH 1.5E+0008 1.000 14500.0 ! IS 512 KB R98C6H12OOH=R206C6H12OOH 8.6E+0008 1.000 19800.0 ! IS 513 KB R99C6H12OOH=R209C6H12OOH 5.7E+0008 1.000 15300.0 ! IS 514 KB R100C6H12OOH=R209C6H12OOH 9.9E+0007 1.000 10000.0 ! IS 515 KB R101C6H13OO=R211C6H12OOH 3.3E+0009 1.000 32500.0 ! IS 516 KB R101C6H13OO=R212C6H12OOH 8.6E+0008 1.000 28000.0 ! IS 517 KB R101C6H13OO=R213C6H12OOH 3.3E+0009 1.000 32500.0 ! IS 518 KB R101C6H13OO=R214C6H12OOH 5.7E+0008 1.000 25000.0 ! IS 519 KB R101C6H13OO=R215C6H12OOH 1.5E+0008 1.000 25000.0 ! IS 520 KB R102C6H11OHOOH=R104C6H11OHOOH 5.7E+0008 1.000 23300.0 ! IS 521 KB R102C6H11OHOOH=R105C6H11OHOOH 9.9E+0007 1.000 18000.0 ! IS 522 KB R102C6H11OHOOH=R106C6H11OHOOH 2.5E+0007 1.000 25900.0 ! IS 523 KB R103C6H11OHOOH=R106C6H11OHOOH 8.6E+0008 1.000 19800.0 ! IS 524 KB R105C6H11OHOOH=R220C6H11OHOOH 2.9E+0008 1.000 13300.0 ! IS 525 KB R106C6H11OHOOH=R220C6H11OHOOH 4.9E+0007 1.000 8000.0 ! IS 526 KB R107C6H12OHOO=R224C6H11OHOOH 5.0E+0009 1.000 35500.0 ! IS 527 KB R107C6H12OHOO=R225C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 528 KB R107C6H12OHOO=R226C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 529 KB R107C6H12OHOO=R227C6H11OHOOH 9.9E+0007 1.000 22000.0 ! IS 530 KB R107C6H12OHOO=R228C6H11OHOOH 1.7E+0007 1.000 19000.0 ! IS 531 KB R108C6H12OH=R230C6H12OH 5.7E+0008 1.000 23300.0 ! IS 532 KB R110C6H12OHOO=R232C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 533 KB R110C6H12OHOO=R233C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 534 KB R110C6H12OHOO=R234C6H11OHOOH 9.9E+0007 1.000 22000.0 ! IS 535 KB R110C6H12OHOO=R235C6H11OHOOH 1.7E+0007 1.000 21000.0 ! IS 536 KB R112C4H8OH=R238C4H8OH 5.7E+0008 1.000 15300.0 ! IS 537 KB R113C6H11OHOOH=R116C6H11OHOOH 5.7E+0008 1.000 23300.0 ! IS 538 KB R113C6H11OHOOH=R240C6H11OHOOH 1.5E+0008 1.000 20500.0 ! IS 539 KB R114C6H11OHOOH=R240C6H11OHOOH 8.6E+0008 1.000 19800.0 ! IS 540 KB R115C6H11OHOOH=R243C6H11OHOOH 5.7E+0008 1.000 15300.0 ! IS 541 KB R116C6H11OHOOH=R243C6H11OHOOH 9.9E+0007 1.000 10000.0 ! IS 542 KB R117C6H12OHOO=R246C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 543 KB R117C6H12OHOO=R247C6H11OHOOH 8.6E+0008 1.000 28000.0 ! IS 544 KB R117C6H12OHOO=R248C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 545 KB R117C6H12OHOO=R249C6H11OHOOH 2.9E+0008 1.000 20000.0 ! IS 546 KB R117C6H12OHOO=R250C6H11OHOOH 1.5E+0008 1.000 25000.0 ! IS 547 KB R118C6H12OHOO=R251C6H11OHOOH 5.0E+0009 1.000 35500.0 ! IS 548 KB R118C6H12OHOO=R252C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 549 KB R118C6H12OHOO=R253C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 550 KB R118C6H12OHOO=R254C6H11OHOOH 4.9E+0007 1.000 17000.0 ! IS 551 KB R118C6H12OHOO=R255C6H11OHOOH 2.5E+0007 1.000 24000.0 ! IS 552 KB R121C6H12OHOO=R258C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 553 KB R121C6H12OHOO=R259C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 554 KB R121C6H12OHOO=R260C6H11OHOOH 9.9E+0007 1.000 22000.0 ! IS 555 KB R121C6H12OHOO=R261C6H11OHOOH 8.5E+0006 1.000 16000.0 ! IS 556 KB R123C4H8OH=R264C4H8OH 8.6E+0008 1.000 19800.0 ! IS 557 KB R124C5H10OOH=R127C5H10OOH 8.6E+0008 1.000 19800.0 ! IS 558 KB R126C5H10OOH=R268C5H10OOH 5.7E+0008 1.000 15300.0 ! IS 559 KB R127C5H10OOH=R268C5H10OOH 9.9E+0007 1.000 10000.0 ! IS 560 KB R128C5H11OO=R270C5H10OOH 5.0E+0009 1.000 35500.0 ! IS 561 KB R128C5H11OO=R271C5H10OOH 3.3E+0009 1.000 32500.0 ! IS 562 KB R128C5H11OO=R272C5H10OOH 5.7E+0008 1.000 25000.0 ! IS 563 KB R128C5H11OO=R273C5H10OOH 1.5E+0008 1.000 25000.0 ! IS 564 KB R129C7H14OOH=R132C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 565 KB R129C7H14OOH=R133C7H14OOH 9.9E+0007 1.000 12000.0 ! IS 566 KB R129C7H14OOH=R134C7H14OOH 2.5E+0007 1.000 19900.0 ! IS 567 KB R130C7H14OOH=R131C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 568 KB R130C7H14OOH=R132C7H14OOH 9.9E+0007 1.000 12000.0 ! IS 569 KB R130C7H14OOH=R133C7H14OOH 1.7E+0007 1.000 17400.0 ! IS 570 KB R130C7H14OOH=R134C7H14OOH 4.4E+0006 1.000 23400.0 ! IS 571 KB R131C7H14OOH=R134C7H14OOH 8.6E+0008 1.000 19800.0 ! IS 572 KB R133C7H14OOH=R279C7H14OOH 2.9E+0008 1.000 13300.0 ! IS 573 KB R134C7H14OOH=R279C7H14OOH 4.9E+0007 1.000 8000.0 ! IS 574 KB R135C7H15OO=R282C7H14OOH 5.0E+0009 1.000 35500.0 ! IS 575 KB R135C7H15OO=R283C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 576 KB R135C7H15OO=R284C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 577 KB R135C7H15OO=R285C7H14OOH 9.9E+0007 1.000 22000.0 ! IS 578 KB R135C7H15OO=R286C7H14OOH 1.7E+0007 1.000 21000.0 ! IS 579 KB R136C7H15OO=R287C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 580 KB R136C7H15OO=R288C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 581 KB R136C7H15OO=R289C7H14OOH 9.9E+0007 1.000 22000.0 ! IS 582 KB R136C7H15OO=R290C7H14OOH 1.7E+0007 1.000 21000.0 ! IS 583 KB R138C7H14OOH=R142C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 584 KB R138C7H14OOH=R293C7H14OOH 1.5E+0008 1.000 14500.0 ! IS 585 KB R139C7H14OOH=R141C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 586 KB R139C7H14OOH=R142C7H14OOH 9.9E+0007 1.000 12000.0 ! IS 587 KB R139C7H14OOH=R293C7H14OOH 2.5E+0007 1.000 19900.0 ! IS 588 KB R140C7H14OOH=R293C7H14OOH 8.6E+0008 1.000 19800.0 ! IS 589 KB R141C7H14OOH=R297C7H14OOH 5.7E+0008 1.000 15300.0 ! IS 590 KB R142C7H14OOH=R297C7H14OOH 9.9E+0007 1.000 10000.0 ! IS 591 KB R143C7H15OO=R300C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 592 KB R143C7H15OO=R301C7H14OOH 8.6E+0008 1.000 28000.0 ! IS 593 KB R143C7H15OO=R302C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 594 KB R143C7H15OO=R303C7H14OOH 2.9E+0008 1.000 22000.0 ! IS 595 KB R143C7H15OO=R304C7H14OOH 3.0E+0008 1.000 25000.0 ! IS 596 KB R145C7H15OO=R306C7H14OOH 5.0E+0009 1.000 35500.0 ! IS 597 KB R145C7H15OO=R307C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 598 KB R145C7H15OO=R308C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 599 KB R145C7H15OO=R309C7H14OOH 4.9E+0007 1.000 19000.0 ! IS 600 KB R145C7H15OO=R310C7H14OOH 5.1E+0007 1.000 24000.0 ! IS 601 KB R148C7H15OO=R313C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 602 KB R148C7H15OO=R314C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 603 KB R148C7H15OO=R315C7H14OOH 9.9E+0007 1.000 22000.0 ! IS 604 KB R148C7H15OO=R316C7H14OOH 8.5E+0006 1.000 18000.0 ! IS 605 KB R150C5H11=R319C5H11 1.7E+0009 1.000 19800.0 ! IS 606 KB !R158C6H10OOHV=R162C6H10OOHZ 9.9E+0007 0.5 14400.0 ! IS 607 KB ! Attention R163C4H8COOOH=R323C4H7CHOOOH 5.7E+0008 1.000 23300.0 ! IS 608 KB R163C4H8COOOH=R324C4H7CHOOOH 9.9E+0007 1.000 16000.0 ! IS 609 KB R325C4H8CHOOO=R163C4H8COOOH 8.5E+0006 1.000 30000.0 ! IS 610 KB R164C4H9COOO=R326C4H8COOOH 3.3E+0009 1.000 32500.0 ! IS 611 KB R164C4H9COOO=R327C4H8COOOH 5.7E+0008 1.000 25000.0 ! IS 612 KB R164C4H9COOO=R328C4H8COOOH 9.9E+0007 1.000 22000.0 ! IS 613 KB R164C4H9COOO=R329C4H8COOOH 2.5E+0007 1.000 24000.0 ! IS 614 KB R166C4H8CHO=R331C4H8CHO 5.7E+0008 1.000 17300.0 ! IS 615 KB !R169C4H6OOHV=R182C4H6OOHZ 3.3E+0009 0.5 14900.0 ! IS 616 KB ! Attention R336C4H8CHOOO=R170C4H8COOOH 1.7E+0009 1.000 41500.0 ! IS 617 KB R170C4H8COOOH=R337C4H7CHOOOH 5.7E+0008 1.000 23300.0 ! IS 618 KB R170C4H8COOOH=R338C4H7CHOOOH 1.5E+0008 1.000 20500.0 ! IS 619 KB R176C4H6OOHZ=R344C4H7OOZ 2.9E+0008 1.000 29000.0 ! IS 620 KB !R176C4H6OOHZ=R345C4H6OOHV 3.3E+0009 0.5 20700.0 ! IS 621 KB ! Attention R351C4H8CHOOO=R186C4H8COOOH 2.9E+0008 1.000 34000.0 ! IS 622 KB R186C4H8COOOH=R352C4H7CHOOOH 5.7E+0008 1.000 23300.0 ! IS 623 KB R186C4H8COOOH=R353C4H7CHOOOH 1.5E+0008 1.000 20500.0 ! IS 624 KB R356C4H9OO=R188C4H8OOH 5.0E+0009 1.000 35500.0 ! IS 625 KB R188C4H8OOH=R196C4H8OOH 8.6E+0008 1.000 19800.0 ! IS 626 KB R305C3H7OO=R194C3H6OOH 1.0E+0010 1.000 35500.0 ! IS 627 KB R195C4H8COOOH=R360C4H7CHOOOH 2.9E+0008 1.000 19300.0 ! IS 628 KB R330C4H8CHOOO=R195C4H8COOOH 4.9E+0007 1.000 31000.0 ! IS 629 KB R195C4H8COOOH=R361C4H7CHOOOH 1.5E+0008 1.000 20500.0 ! IS 630 KB R356C4H9OO=R196C4H8OOH 8.6E+0008 1.000 28000.0 ! IS 631 KB R206C6H12OOH=R209C6H12OOH 1.7E+0007 1.000 15400.0 ! IS 632 KB R211C6H12OOH=R214C6H12OOH 5.7E+0008 1.000 17300.0 ! IS 633 KB R211C6H12OOH=R215C6H12OOH 1.5E+0008 1.000 14500.0 ! IS 634 KB R212C6H12OOH=R213C6H12OOH 5.7E+0008 1.000 17300.0 ! IS 635 KB R212C6H12OOH=R214C6H12OOH 9.9E+0007 1.000 12000.0 ! IS 636 KB R212C6H12OOH=R215C6H12OOH 2.5E+0007 1.000 19900.0 ! IS 637 KB R215C6H12OOH=R371C6H12OOH 2.9E+0008 1.000 13300.0 ! IS 638 KB R374C3H6OHOO=R221C3H5OHOOH 5.0E+0009 1.000 35500.0 ! IS 639 KB R376C4H8OHOO=R223C4H7OHOOH 8.6E+0008 1.000 28000.0 ! IS 640 KB R223C4H7OHOOH=R377C4H7OHOOH 5.7E+0008 1.000 15300.0 ! IS 641 KB R224C6H11OHOOH=R226C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 642 KB R224C6H11OHOOH=R227C6H11OHOOH 9.9E+0007 1.000 12000.0 ! IS 643 KB R224C6H11OHOOH=R228C6H11OHOOH 1.7E+0007 1.000 15400.0 ! IS 644 KB R225C6H11OHOOH=R228C6H11OHOOH 5.7E+0008 1.000 15300.0 ! IS 645 KB R227C6H11OHOOH=R382C6H11OHOOH 2.9E+0008 1.000 13300.0 ! IS 646 KB R228C6H11OHOOH=R382C6H11OHOOH 4.9E+0007 1.000 14000.0 ! IS 647 KB R229C6H12OHOO=R384C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 648 KB R229C6H12OHOO=R385C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 649 KB R229C6H12OHOO=R386C6H11OHOOH 9.9E+0007 1.000 22000.0 ! IS 650 KB R229C6H12OHOO=R387C6H11OHOOH 1.7E+0007 1.000 21000.0 ! IS 651 KB R231C3H6OHOO=R389C3H5OHOOH 3.3E+0009 1.000 32500.0 ! IS 652 KB R231C3H6OHOO=R390C3H5OHOOH 5.7E+0008 1.000 23000.0 ! IS 653 KB R232C6H11OHOOH=R235C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 654 KB R232C6H11OHOOH=R392C6H11OHOOH 9.9E+0007 1.000 10000.0 ! IS 655 KB R233C6H11OHOOH=R392C6H11OHOOH 5.7E+0008 1.000 15300.0 ! IS 656 KB R234C6H11OHOOH=R395C6H11OHOOH 5.7E+0008 1.000 15300.0 ! IS 657 KB R235C6H11OHOOH=R395C6H11OHOOH 9.9E+0007 1.000 10000.0 ! IS 658 KB R236C6H12OHOO=R397C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 659 KB R236C6H12OHOO=R398C6H11OHOOH 5.7E+0008 1.000 23000.0 ! IS 660 KB R236C6H12OHOO=R399C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 661 KB R236C6H12OHOO=R400C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 662 KB R236C6H12OHOO=R401C6H11OHOOH 1.5E+0008 1.000 25000.0 ! IS 663 KB R237C4H8OHOO=R402C4H7OHOOH 3.3E+0009 1.000 32500.0 ! IS 664 KB R237C4H8OHOO=R403C4H7OHOOH 5.7E+0008 1.000 25000.0 ! IS 665 KB R237C4H8OHOO=R404C4H7OHOOH 9.9E+0007 1.000 20000.0 ! IS 666 KB R240C6H11OHOOH=R243C6H11OHOOH 1.7E+0007 1.000 15400.0 ! IS 667 KB R257C3H6OHOO=R245C3H5OHOOH 8.6E+0008 1.000 28000.0 ! IS 668 KB R246C6H11OHOOH=R249C6H11OHOOH 2.9E+0008 1.000 13300.0 ! IS 669 KB R246C6H11OHOOH=R250C6H11OHOOH 1.5E+0008 1.000 14500.0 ! IS 670 KB R247C6H11OHOOH=R248C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 671 KB R247C6H11OHOOH=R249C6H11OHOOH 4.9E+0007 1.000 8000.0 ! IS 672 KB R247C6H11OHOOH=R250C6H11OHOOH 2.5E+0007 1.000 19900.0 ! IS 673 KB R250C6H11OHOOH=R416C6H11OHOOH 2.9E+0008 1.000 13300.0 ! IS 674 KB R251C6H11OHOOH=R253C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 675 KB R251C6H11OHOOH=R254C6H11OHOOH 4.9E+0007 1.000 8000.0 ! IS 676 KB R251C6H11OHOOH=R255C6H11OHOOH 2.5E+0007 1.000 19900.0 ! IS 677 KB R252C6H11OHOOH=R255C6H11OHOOH 8.6E+0008 1.000 19800.0 ! IS 678 KB R254C6H11OHOOH=R421C6H11OHOOH 2.9E+0008 1.000 19300.0 ! IS 679 KB R255C6H11OHOOH=R421C6H11OHOOH 4.9E+0007 1.000 8000.0 ! IS 680 KB R256C6H12OHOO=R423C6H11OHOOH 5.0E+0009 1.000 35500.0 ! IS 681 KB R256C6H12OHOO=R424C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 682 KB R256C6H12OHOO=R425C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 683 KB R256C6H12OHOO=R426C6H11OHOOH 9.9E+0007 1.000 22000.0 ! IS 684 KB R256C6H12OHOO=R427C6H11OHOOH 2.5E+0007 1.000 24000.0 ! IS 685 KB R257C3H6OHOO=R428C3H5OHOOH 1.7E+0009 1.000 27500.0 ! IS 686 KB R258C6H11OHOOH=R261C6H11OHOOH 2.9E+0008 1.000 13300.0 ! IS 687 KB R258C6H11OHOOH=R430C6H11OHOOH 1.5E+0008 1.000 14500.0 ! IS 688 KB R259C6H11OHOOH=R430C6H11OHOOH 8.6E+0008 1.000 19800.0 ! IS 689 KB R260C6H11OHOOH=R433C6H11OHOOH 5.7E+0008 1.000 15300.0 ! IS 690 KB R261C6H11OHOOH=R433C6H11OHOOH 9.9E+0007 1.000 16000.0 ! IS 691 KB R262C6H12OHOO=R435C6H11OHOOH 1.7E+0009 1.000 27500.0 ! IS 692 KB R262C6H12OHOO=R436C6H11OHOOH 8.6E+0008 1.000 28000.0 ! IS 693 KB R262C6H12OHOO=R437C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 694 KB R262C6H12OHOO=R438C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 695 KB R262C6H12OHOO=R439C6H11OHOOH 1.5E+0008 1.000 25000.0 ! IS 696 KB R263C4H8OHOO=R440C4H7OHOOH 3.3E+0009 1.000 32500.0 ! IS 697 KB R263C4H8OHOO=R441C4H7OHOOH 2.9E+0008 1.000 20000.0 ! IS 698 KB R263C4H8OHOO=R442C4H7OHOOH 1.5E+0008 1.000 25000.0 ! IS 699 KB R270C5H10OOH=R272C5H10OOH 5.7E+0008 1.000 17300.0 ! IS 700 KB R270C5H10OOH=R273C5H10OOH 1.5E+0008 1.000 14500.0 ! IS 701 KB R273C5H10OOH=R449C5H10OOH 2.9E+0008 1.000 13300.0 ! IS 702 KB R452C5H11OO=R281C5H10OOH 1.7E+0009 1.000 28000.0 ! IS 703 KB R281C5H10OOH=R453C5H10OOH 5.7E+0008 1.000 17300.0 ! IS 704 KB R282C7H14OOH=R284C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 705 KB R282C7H14OOH=R285C7H14OOH 9.9E+0007 1.000 12000.0 ! IS 706 KB R282C7H14OOH=R286C7H14OOH 1.7E+0007 1.000 17400.0 ! IS 707 KB R282C7H14OOH=R455C7H14OOH 4.4E+0006 1.000 23400.0 ! IS 708 KB R283C7H14OOH=R286C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 709 KB R283C7H14OOH=R455C7H14OOH 1.5E+0008 1.000 14500.0 ! IS 710 KB R284C7H14OOH=R455C7H14OOH 8.6E+0008 1.000 19800.0 ! IS 711 KB R285C7H14OOH=R459C7H14OOH 2.9E+0008 1.000 13300.0 ! IS 712 KB R286C7H14OOH=R459C7H14OOH 4.9E+0007 1.000 8000.0 ! IS 713 KB R287C7H14OOH=R290C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 714 KB R287C7H14OOH=R462C7H14OOH 9.9E+0007 1.000 12000.0 ! IS 715 KB R287C7H14OOH=R463C7H14OOH 2.5E+0007 1.000 19900.0 ! IS 716 KB R288C7H14OOH=R462C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 717 KB R288C7H14OOH=R463C7H14OOH 1.5E+0008 1.000 14500.0 ! IS 718 KB R289C7H14OOH=R463C7H14OOH 8.6E+0008 1.000 19800.0 ! IS 719 KB R289C7H14OOH=R466C7H14OOH 5.7E+0008 1.000 15300.0 ! IS 720 KB R290C7H14OOH=R466C7H14OOH 9.9E+0007 1.000 10000.0 ! IS 721 KB R291C7H15OO=R468C7H14OOH 6.7E+0009 1.000 32500.0 ! IS 722 KB R291C7H15OO=R469C7H14OOH 1.1E+0009 1.000 25000.0 ! IS 723 KB R291C7H15OO=R470C7H14OOH 3.0E+0008 1.000 25000.0 ! IS 724 KB R293C7H14OOH=R297C7H14OOH 1.7E+0007 1.000 15400.0 ! IS 725 KB R312C4H9OO=R299C4H8OOH 1.7E+0009 1.000 28000.0 ! IS 726 KB R300C7H14OOH=R303C7H14OOH 2.9E+0008 1.000 15300.0 ! IS 727 KB R300C7H14OOH=R304C7H14OOH 3.0E+0008 1.000 14500.0 ! IS 728 KB R301C7H14OOH=R302C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 729 KB R301C7H14OOH=R303C7H14OOH 4.9E+0007 1.000 10000.0 ! IS 730 KB R301C7H14OOH=R304C7H14OOH 5.1E+0007 1.000 19900.0 ! IS 731 KB R304C7H14OOH=R481C7H14OOH 2.9E+0008 1.000 13300.0 ! IS 732 KB R306C7H14OOH=R308C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 733 KB R306C7H14OOH=R309C7H14OOH 4.9E+0007 1.000 10000.0 ! IS 734 KB R306C7H14OOH=R310C7H14OOH 5.1E+0007 1.000 19900.0 ! IS 735 KB R307C7H14OOH=R310C7H14OOH 1.7E+0009 1.000 19800.0 ! IS 736 KB R309C7H14OOH=R486C7H14OOH 2.9E+0008 1.000 13300.0 ! IS 737 KB R310C7H14OOH=R486C7H14OOH 4.9E+0007 1.000 8000.0 ! IS 738 KB R311C7H15OO=R488C7H14OOH 1.0E+0010 1.000 35500.0 ! IS 739 KB R311C7H15OO=R489C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 740 KB R311C7H15OO=R490C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 741 KB R311C7H15OO=R491C7H14OOH 9.9E+0007 1.000 22000.0 ! IS 742 KB R311C7H15OO=R492C7H14OOH 2.5E+0007 1.000 24000.0 ! IS 743 KB R312C4H9OO=R493C4H8OOH 1.7E+0009 1.000 29500.0 ! IS 744 KB R313C7H14OOH=R316C7H14OOH 2.9E+0008 1.000 15300.0 ! IS 745 KB R313C7H14OOH=R495C7H14OOH 3.0E+0008 1.000 14500.0 ! IS 746 KB R314C7H14OOH=R495C7H14OOH 1.7E+0009 1.000 19800.0 ! IS 747 KB R315C7H14OOH=R498C7H14OOH 5.7E+0008 1.000 15300.0 ! IS 748 KB R316C7H14OOH=R498C7H14OOH 9.9E+0007 1.000 10000.0 ! IS 749 KB R317C7H15OO=R500C7H14OOH 3.3E+0009 1.000 32500.0 ! IS 750 KB R317C7H15OO=R501C7H14OOH 5.7E+0008 1.000 25000.0 ! IS 751 KB R317C7H15OO=R502C7H14OOH 1.5E+0008 1.000 25000.0 ! IS 752 KB R317C7H15OO=R503C7H14OOH 1.7E+0009 1.000 29500.0 ! IS 753 KB R317C7H15OO=R504C7H14OOH 1.7E+0009 1.000 28000.0 ! IS 754 KB R318C5H11OO=R505C5H10OOH 3.3E+0009 1.000 32500.0 ! IS 755 KB R318C5H11OO=R506C5H10OOH 2.9E+0008 1.000 22000.0 ! IS 756 KB R318C5H11OO=R507C5H10OOH 3.0E+0008 1.000 25000.0 ! IS 757 KB R325C4H8CHOOO=R323C4H7CHOOOH 3.3E+0009 1.000 35500.0 ! IS 758 KB R324C4H7CHOOOH=R511C4H7CHOOOH 5.7E+0008 1.000 23300.0 ! IS 759 KB R325C4H8CHOOO=R512C4H7CHOOOH 5.7E+0008 1.000 25000.0 ! IS 760 KB R325C4H8CHOOO=R511C4H7CHOOOH 9.9E+0007 1.000 22000.0 ! IS 761 KB R326C4H8COOOH=R329C4H8COOOH 8.6E+0008 1.000 19800.0 ! IS 762 KB R330C4H8CHOOO=R361C4H7CHOOOH 5.0E+0009 1.000 35500.0 ! IS 763 KB R330C4H8CHOOO=R518C4H7CHOOOH 3.3E+0009 1.000 32500.0 ! IS 764 KB R330C4H8CHOOO=R519C4H7CHOOOH 5.7E+0008 1.000 25000.0 ! IS 765 KB R336C4H8CHOOO=R521C4H7CHOOOH 3.3E+0009 1.000 32500.0 ! IS 766 KB R336C4H8CHOOO=R337C4H7CHOOOH 5.7E+0008 1.000 25000.0 ! IS 767 KB R336C4H8CHOOO=R338C4H7CHOOOH 1.5E+0008 1.000 25000.0 ! IS 768 KB R338C4H7CHOOOH=R524C4H7CHOOOH 2.9E+0008 1.000 13300.0 ! IS 769 KB R344C4H7OOZ=R526C4H6OOHV 1.7E+0009 1.000 36800.0 ! IS 770 KB !R344C4H7OOZ=R345C4H6OOHV 3.3E+0009 0.5 33700.0 ! IS 771 KB ! Attention R351C4H8CHOOO=R352C4H7CHOOOH 3.3E+0009 1.000 32500.0 ! IS 772 KB R351C4H8CHOOO=R353C4H7CHOOOH 8.6E+0008 1.000 28000.0 ! IS 773 KB R351C4H8CHOOO=R528C4H7CHOOOH 3.3E+0009 1.000 32500.0 ! IS 774 KB R353C4H7CHOOOH=R528C4H7CHOOOH 5.7E+0008 1.000 17300.0 ! IS 775 KB R356C4H9OO=R533C4H8OOH 3.3E+0009 1.000 32500.0 ! IS 776 KB R361C4H7CHOOOH=R519C4H7CHOOOH 5.7E+0008 1.000 17300.0 ! IS 777 KB R374C3H6OHOO=R538C3H5OHOOH 3.3E+0009 1.000 30500.0 ! IS 778 KB R376C4H8OHOO=R377C4H7OHOOH 3.3E+0009 1.000 30500.0 ! IS 779 KB R376C4H8OHOO=R540C4H7OHOOH 3.3E+0009 1.000 32500.0 ! IS 780 KB R384C6H11OHOOH=R387C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 781 KB R384C6H11OHOOH=R545C6H11OHOOH 1.5E+0008 1.000 14500.0 ! IS 782 KB R385C6H11OHOOH=R545C6H11OHOOH 8.6E+0008 1.000 19800.0 ! IS 783 KB R386C6H11OHOOH=R548C6H11OHOOH 2.9E+0008 1.000 12300.0 ! IS 784 KB R387C6H11OHOOH=R548C6H11OHOOH 4.9E+0007 1.000 7000.0 ! IS 785 KB R388C6H12OHOO=R551C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 786 KB R388C6H12OHOO=R552C6H11OHOOH 8.6E+0008 1.000 28000.0 ! IS 787 KB R388C6H12OHOO=R553C6H11OHOOH 3.3E+0009 1.000 32500.0 ! IS 788 KB R388C6H12OHOO=R554C6H11OHOOH 5.7E+0008 1.000 25000.0 ! IS 789 KB R388C6H12OHOO=R555C6H11OHOOH 9.9E+0007 1.000 20000.0 ! IS 790 KB R392C6H11OHOOH=R395C6H11OHOOH 1.7E+0007 1.000 21400.0 ! IS 791 KB R397C6H11OHOOH=R400C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 792 KB R397C6H11OHOOH=R401C6H11OHOOH 1.5E+0008 1.000 14500.0 ! IS 793 KB R398C6H11OHOOH=R399C6H11OHOOH 5.7E+0008 1.000 23300.0 ! IS 794 KB R398C6H11OHOOH=R400C6H11OHOOH 9.9E+0007 1.000 18000.0 ! IS 795 KB R398C6H11OHOOH=R401C6H11OHOOH 2.5E+0007 1.000 25900.0 ! IS 796 KB R401C6H11OHOOH=R566C6H11OHOOH 2.9E+0008 1.000 13300.0 ! IS 797 KB R404C4H7OHOOH=R571C4H7OHOOH 5.7E+0008 1.000 21300.0 ! IS 798 KB R405C4H8OHOO=R572C4H7OHOOH 3.3E+0009 1.000 32500.0 ! IS 799 KB R405C4H8OHOO=R573C4H7OHOOH 5.7E+0008 1.000 25000.0 ! IS 800 KB R405C4H8OHOO=R574C4H7OHOOH 1.5E+0008 1.000 25000.0 ! IS 801 KB R407C4H7OHOOH=R576C4H7OHOOH 5.7E+0008 1.000 15300.0 ! IS 802 KB R443C4H8OHOO=R407C4H7OHOOH 1.5E+0008 1.000 25000.0 ! IS 803 KB R412C4H7OHOOH=R442C4H7OHOOH 8.6E+0008 1.000 25800.0 ! IS 804 KB R423C6H11OHOOH=R425C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 805 KB R423C6H11OHOOH=R426C6H11OHOOH 9.9E+0007 1.000 12000.0 ! IS 806 KB R423C6H11OHOOH=R427C6H11OHOOH 2.5E+0007 1.000 19900.0 ! IS 807 KB R424C6H11OHOOH=R427C6H11OHOOH 8.6E+0008 1.000 19800.0 ! IS 808 KB R430C6H11OHOOH=R433C6H11OHOOH 1.7E+0007 1.000 15400.0 ! IS 809 KB R435C6H11OHOOH=R438C6H11OHOOH 5.7E+0008 1.000 23300.0 ! IS 810 KB R435C6H11OHOOH=R439C6H11OHOOH 1.5E+0008 1.000 20500.0 ! IS 811 KB R436C6H11OHOOH=R437C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 812 KB R436C6H11OHOOH=R438C6H11OHOOH 9.9E+0007 1.000 12000.0 ! IS 813 KB R436C6H11OHOOH=R439C6H11OHOOH 2.5E+0007 1.000 19900.0 ! IS 814 KB R439C6H11OHOOH=R596C6H11OHOOH 2.9E+0008 1.000 13300.0 ! IS 815 KB R443C4H8OHOO=R601C4H7OHOOH 1.7E+0009 1.000 27500.0 ! IS 816 KB R443C4H8OHOO=R602C4H7OHOOH 5.7E+0008 1.000 25000.0 ! IS 817 KB R452C5H11OO=R453C5H10OOH 6.7E+0009 1.000 32500.0 ! IS 818 KB R455C7H14OOH=R459C7H14OOH 8.5E+0006 1.000 13400.0 ! IS 819 KB R462C7H14OOH=R466C7H14OOH 1.7E+0007 1.000 15400.0 ! IS 820 KB R463C7H14OOH=R466C7H14OOH 2.9E+0006 1.000 18900.0 ! IS 821 KB R468C7H14OOH=R469C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 822 KB R468C7H14OOH=R470C7H14OOH 1.5E+0008 1.000 14500.0 ! IS 823 KB R469C7H14OOH=R470C7H14OOH 2.5E+0007 1.000 19900.0 ! IS 824 KB R470C7H14OOH=R614C7H14OOH 2.9E+0008 1.000 13300.0 ! IS 825 KB R472C5H10OOH=R616C5H10OOH 8.6E+0008 1.000 19800.0 ! IS 826 KB R472C5H10OOH=R617C5H10OOH 5.7E+0008 1.000 15300.0 ! IS 827 KB R508C5H11OO=R472C5H10OOH 1.5E+0008 1.000 25000.0 ! IS 828 KB R477C5H10OOH=R507C5H10OOH 1.7E+0009 1.000 25800.0 ! IS 829 KB R488C7H14OOH=R490C7H14OOH 5.7E+0008 1.000 17300.0 ! IS 830 KB R488C7H14OOH=R491C7H14OOH 9.9E+0007 1.000 12000.0 ! IS 831 KB R488C7H14OOH=R492C7H14OOH 2.5E+0007 1.000 19900.0 ! IS 832 KB R489C7H14OOH=R492C7H14OOH 8.6E+0008 1.000 19800.0 ! IS 833 KB R495C7H14OOH=R498C7H14OOH 1.7E+0007 1.000 15400.0 ! IS 834 KB R500C7H14OOH=R504C7H14OOH 1.7E+0009 1.000 19800.0 ! IS 835 KB R501C7H14OOH=R503C7H14OOH 2.9E+0008 1.000 15300.0 ! IS 836 KB R501C7H14OOH=R504C7H14OOH 3.0E+0008 1.000 14500.0 ! IS 837 KB R502C7H14OOH=R636C7H14OOH 2.9E+0008 1.000 13300.0 ! IS 838 KB R502C7H14OOH=R503C7H14OOH 4.9E+0007 1.000 10000.0 ! IS 839 KB R502C7H14OOH=R504C7H14OOH 5.1E+0007 1.000 19900.0 ! IS 840 KB R508C5H11OO=R643C5H10OOH 1.7E+0009 1.000 29500.0 ! IS 841 KB R508C5H11OO=R616C5H10OOH 8.6E+0008 1.000 28000.0 ! IS 842 KB R508C5H11OO=R644C5H10OOH 5.7E+0008 1.000 25000.0 ! IS 843 KB R648C2H5COOO=R517C2H4COOOH 8.6E+0008 1.000 28000.0 ! IS 844 KB R520C2H4CHOOO=R651C2H3CHOOOH 3.3E+0009 1.000 32500.0 ! IS 845 KB R520C2H4CHOOO=R652C2H4COOOH 2.9E+0008 1.000 20000.0 ! IS 846 KB R656C2H4CHOOO=R525C2H3CHOOOH 5.0E+0009 1.000 35500.0 ! IS 847 KB R545C6H11OHOOH=R548C6H11OHOOH 8.5E+0006 1.000 12400.0 ! IS 848 KB R666C3H6OHOO=R550C3H5OHOOH 8.6E+0008 1.000 28000.0 ! IS 849 KB R551C6H11OHOOH=R554C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 850 KB R551C6H11OHOOH=R555C6H11OHOOH 9.9E+0007 1.000 10000.0 ! IS 851 KB R552C6H11OHOOH=R553C6H11OHOOH 5.7E+0008 1.000 17300.0 ! IS 852 KB R552C6H11OHOOH=R554C6H11OHOOH 9.9E+0007 1.000 12000.0 ! IS 853 KB R552C6H11OHOOH=R555C6H11OHOOH 1.7E+0007 1.000 15400.0 ! IS 854 KB R555C6H11OHOOH=R672C6H11OHOOH 2.9E+0008 1.000 19300.0 ! IS 855 KB R676C4H8OHOO=R567C4H7OHOOH 5.0E+0009 1.000 35500.0 ! IS 856 KB R567C4H7OHOOH=R677C4H7OHOOH 5.7E+0008 1.000 15300.0 ! IS 857 KB R574C4H7OHOOH=R682C4H7OHOOH 2.9E+0008 1.000 12300.0 ! IS 858 KB R685C3H6OHOO=R584C3H5OHOOH 1.0E+0010 1.000 35500.0 ! IS 859 KB R687C4H8OHOO=R586C4H7OHOOH 8.6E+0008 1.000 28000.0 ! IS 860 KB R586C4H7OHOOH=R688C4H7OHOOH 8.6E+0008 1.000 19800.0 ! IS 861 KB R692C4H8OHOO=R597C4H7OHOOH 5.0E+0009 1.000 35500.0 ! IS 862 KB R597C4H7OHOOH=R693C4H7OHOOH 8.6E+0008 1.000 19800.0 ! IS 863 KB R701C4H9OO=R626C4H8OOH 1.5E+0010 1.000 35500.0 ! IS 864 KB R703C5H11OO=R628C5H10OOH 8.6E+0008 1.000 28000.0 ! IS 865 KB R628C5H10OOH=R704C5H10OOH 1.7E+0009 1.000 19800.0 ! IS 866 KB R708C5H11OO=R637C5H10OOH 5.0E+0009 1.000 35500.0 ! IS 867 KB R637C5H10OOH=R709C5H10OOH 1.7E+0009 1.000 19800.0 ! IS 868 KB R648C2H5COOO=R712C2H4COOOH 3.3E+0009 1.000 32500.0 ! IS 869 KB R656C2H4CHOOO=R716C2H4COOOH 1.7E+0009 1.000 27500.0 ! IS 870 KB R657C4H7OOZ=R718C4H6OOHV 1.7E+0009 1.000 36800.0 ! IS 871 KB !R657C4H7OOZ=R719C4H6OOHV 1.7E+0009 0.5 31200.0 ! IS 872 KB ! Attention R666C3H6OHOO=R720C3H5OHOOH 3.3E+0009 1.000 32500.0 ! IS 873 KB R676C4H8OHOO=R723C4H7OHOOH 3.3E+0009 1.000 32500.0 ! IS 874 KB R676C4H8OHOO=R677C4H7OHOOH 5.7E+0008 1.000 23000.0 ! IS 875 KB R687C4H8OHOO=R688C4H7OHOOH 5.0E+0009 1.000 35500.0 ! IS 876 KB R687C4H8OHOO=R728C4H7OHOOH 3.3E+0009 1.000 32500.0 ! IS 877 KB R692C4H8OHOO=R731C4H7OHOOH 1.7E+0009 1.000 27500.0 ! IS 878 KB R692C4H8OHOO=R693C4H7OHOOH 8.6E+0008 1.000 28000.0 ! IS 879 KB R703C5H11OO=R704C5H10OOH 1.0E+0010 1.000 35500.0 ! IS 880 KB R703C5H11OO=R735C5H10OOH 3.3E+0009 1.000 32500.0 ! IS 881 KB R708C5H11OO=R738C5H10OOH 1.7E+0009 1.000 29500.0 ! IS 882 KB R708C5H11OO=R709C5H10OOH 1.7E+0009 1.000 28000.0 ! IS 883 KB R749C5H9Z=R750C5H9V 2.9E+0008 1.000 19100.0 ! IS 884 KB !R749C5H9Z=R751C5H9V 5.7E+0008 1.000 16200.0 ! IS 885 KB ! Attention !R751C5H9V=R752C5H9Z 3.3E+0009 1.000 16900.0 ! IS 886 KB ! Attention !R46C6H12OHOO=>R2OH+C4H9CHO+HCHO 2.9E+0008 1.000 27100.0 ! DE 887 CN !R49C6H12OHOO=>R2OH+HCHO+C4H9CHO 2.9E+0008 1.000 27100.0 ! DE 888 CN !R257C3H6OHOO=>R2OH+HCHO+CH3CHO 2.9E+0008 1.000 27100.0 ! DE 889 CN !R262C6H12OHOO=>R2OH+C3H7CHO+CH3CHO 2.9E+0008 1.000 27100.0 ! DE 890 CN !R374C3H6OHOO=>R2OH+CH3CHO+HCHO 2.9E+0008 1.000 27100.0 ! DE 891 CN !R376C4H8OHOO=>R2OH+C2H5CHO+HCHO 2.9E+0008 1.000 27100.0 ! DE 892 CN !R443C4H8OHOO=>R2OH+HCHO+C2H5CHO 2.9E+0008 1.000 27100.0 ! DE 893 CN !R692C4H8OHOO=>R2OH+CH3CHO+CH3CHO 2.9E+0008 1.000 27100.0 ! DE 894 CN !Waddington Ref:Lizardo-Huerta et al. PCCP 2016,18, 12231-12251 R46C6H12OHOO<=>R46C6H12OOHO 2.610E+10 0.290 20378.0 REV/ 8.860E+15 -1.36 1500 / R46C6H12OOHO=>R2OH+C4H9CHO+HCHO 1.990E+19 -1.50 10820.0 ! DE 887 CN ts R49C6H12OHOO<=>R49C6H12OOHO 1.180E+10 0.390 20322.0 REV/ 4.280E+17 -1.94 2592 / R49C6H12OOHO=>R2OH+HCHO+C4H9CHO 8.690E+21 -2.370 12629.0 ! DE 888 CN st R257C3H6OHOO<=>R257C3H6OOHO 1.180E+10 0.390 20322.0 REV/ 4.280E+17 -1.94 2592 / R257C3H6OOHO=>R2OH+HCHO+CH3CHO 8.690E+21 -2.370 12629.0 ! DE 889 CN st R262C6H12OHOO<=>R262C6H12OOHO 1.800E+11 0.100 20330.0 REV/ 1.220E+17 -1.71 1679 / R262C6H12OOHO=>R2OH+C3H7CHO+CH3CHO 4.720E+20 -2.06 9465.0 ! DE 890 CN tt R374C3H6OHOO<=>R374C3H6OOHO 2.610E+10 0.290 20378.0 REV/ 8.860E+15 -1.36 1500 / R374C3H6OOHO=>R2OH+CH3CHO+HCHO 1.990E+19 -1.50 10820.0 ! DE 891 CN ts R376C4H8OHOO<=>R376C4H8OOHO 2.610E+10 0.290 20378.0 REV/ 8.860E+15 -1.36 1500 / R376C4H8OOHO=>R2OH+C2H5CHO+HCHO 1.990E+19 -1.50 10820.0 ! DE 892 CN ts R443C4H8OHOO<=>R443C4H8OOHO 1.180E+10 0.390 20322.0 REV/ 4.280E+17 -1.94 2592 / R443C4H8OOHO=>R2OH+HCHO+C2H5CHO 8.690E+21 -2.370 12629.0 ! DE 893 CN st R692C4H8OHOO<=>R692C4H8OOHO 1.800E+11 0.100 20330.0 REV/ 1.220E+17 -1.71 1679 / R692C4H8OOHO=>R2OH+CH3CHO+CH3CHO 4.720E+20 -2.06 9465.0 ! DE 894 CN tt ! Decomposition of OOQOOH into branching agents: R151C3H6OOOOH=>R2OH+C2H5COOOH 5.0E+0009 1.000 35500.0 ! 895 CN DUPLICATE R151C3H6OOOOH=>R2OH+C2H5COOOH 3.3E+0009 1.000 30500.0 ! 896 CN DUPLICATE R152C3H6OOOOH=>R2OH+C2H5COOOH 3.3E+0009 1.000 32500.0 ! 897 CN DUPLICATE R152C3H6OOOOH=>R2OH+C2H5COOOH 5.7E+0008 1.000 23000.0 ! 898 CN DUPLICATE R153C4H8OOOOH=>R2OH+C3H7COOOH 3.3E+0009 1.000 30500.0 ! 899 CN DUPLICATE R153C4H8OOOOH=>R2OH+C3H7COOOH 3.3E+0009 1.000 32500.0 ! 900 CN DUPLICATE R153C4H8OOOOH=>R2OH+C3H7COOOH 8.6E+0008 1.000 28000.0 ! 901 CN DUPLICATE R154C4H8OOOOH=>R2OH+C3H7COOOH 5.0E+0009 1.000 35500.0 ! 902 CN DUPLICATE R154C4H8OOOOH=>R2OH+C3H7COOOH 3.3E+0009 1.000 32500.0 ! 903 CN DUPLICATE R154C4H8OOOOH=>R2OH+C3H7COOOH 5.7E+0008 1.000 23000.0 ! 904 CN DUPLICATE R155C4H8OOOOH=>R2OH+C3H7COOOH 5.7E+0008 1.000 32500.0 ! 905 CN DUPLICATE R155C4H8OOOOH=>R2OH+C3H7COOOH 5.7E+0008 1.000 25000.0 ! 906 CN DUPLICATE R155C4H8OOOOH=>R2OH+C3H7COOOH 9.9E+0007 1.000 20000.0 ! 907 CN DUPLICATE R157C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 30500.0 ! 908 CN DUPLICATE R157C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 909 CN DUPLICATE R157C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 22500.0 ! 910 CN DUPLICATE R157C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 26300.0 ! 911 CN DUPLICATE R157C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 23800.0 ! 912 CN DUPLICATE R159C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 913 CN DUPLICATE R159C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 23000.0 ! 914 CN DUPLICATE R159C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 30000.0 ! 915 CN DUPLICATE R159C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 29300.0 ! 916 CN DUPLICATE R159C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 27800.0 ! 917 CN DUPLICATE R160C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 918 CN DUPLICATE R160C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 33700.0 ! 919 CN DUPLICATE R160C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 920 CN DUPLICATE R160C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 25000.0 ! 921 CN DUPLICATE R160C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 20000.0 ! 922 CN DUPLICATE R161C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 923 CN DUPLICATE R161C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 31200.0 ! 924 CN DUPLICATE R161C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 18500.0 ! 925 CN DUPLICATE R161C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 17000.0 ! 926 CN DUPLICATE R171C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 927 CN DUPLICATE R171C6H10OOOOHZ=>R2OH+C5H9COOOHZ 8.6E+0008 1.000 28000.0 ! 928 CN DUPLICATE R171C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 25500.0 ! 929 CN DUPLICATE R171C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 29300.0 ! 930 CN DUPLICATE R171C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 27800.0 ! 931 CN DUPLICATE R172C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.0E+0009 1.000 35500.0 ! 932 CN DUPLICATE R172C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 933 CN DUPLICATE R172C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 18000.0 ! 934 CN DUPLICATE R172C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 26300.0 ! 935 CN DUPLICATE R172C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 23800.0 ! 936 CN DUPLICATE R174C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 937 CN DUPLICATE R174C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 25000.0 ! 938 CN DUPLICATE R174C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 15000.0 ! 939 CN DUPLICATE R174C6H10OOOOHZ=>R2OH+C5H9COOOHZ 8.5E+0006 1.000 25300.0 ! 940 CN DUPLICATE R180C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.0E+0009 1.000 35500.0 ! 941 CN DUPLICATE R180C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 27500.0 ! 942 CN DUPLICATE R180C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 22500.0 ! 943 CN DUPLICATE R180C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 26300.0 ! 944 CN DUPLICATE R180C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 23800.0 ! 945 CN DUPLICATE R181C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 946 CN DUPLICATE R181C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 20000.0 ! 947 CN DUPLICATE R181C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 19500.0 ! 948 CN DUPLICATE R181C6H10OOOOHZ=>R2OH+C5H9COOOHZ 8.5E+0006 1.000 25300.0 ! 949 CN DUPLICATE R183C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 950 CN DUPLICATE R183C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 33700.0 ! 951 CN DUPLICATE R183C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 27500.0 ! 952 CN DUPLICATE R183C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 25000.0 ! 953 CN DUPLICATE R183C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.5E+0008 1.000 25000.0 ! 954 CN DUPLICATE R184C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 955 CN DUPLICATE R184C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 31200.0 ! 956 CN DUPLICATE R184C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 14000.0 ! 957 CN DUPLICATE R184C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 17000.0 ! 958 CN DUPLICATE R189C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 27500.0 ! 959 CN DUPLICATE R189C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 25000.0 ! 960 CN DUPLICATE R189C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 19500.0 ! 961 CN DUPLICATE R189C6H10OOOOHZ=>R2OH+C5H9COOOHZ 8.5E+0006 1.000 25300.0 ! 962 CN DUPLICATE R190C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 27500.0 ! 963 CN DUPLICATE R190C6H10OOOOHZ=>R2OH+C5H9COOOHZ 8.6E+0008 1.000 28000.0 ! 964 CN DUPLICATE R190C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 30000.0 ! 965 CN DUPLICATE R190C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 29300.0 ! 966 CN DUPLICATE R190C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 27800.0 ! 967 CN DUPLICATE R191C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 968 CN DUPLICATE R191C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 33700.0 ! 969 CN DUPLICATE R191C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 970 CN DUPLICATE R191C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 20000.0 ! 971 CN DUPLICATE R191C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.5E+0008 1.000 25000.0 ! 972 CN DUPLICATE R192C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 973 CN DUPLICATE R192C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 31200.0 ! 974 CN DUPLICATE R192C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 18500.0 ! 975 CN DUPLICATE R192C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 12000.0 ! 976 CN DUPLICATE R199C6H12OOOOH=>R2OH+C6KET21 1.7E+0009 1.000 27500.0 ! 977 CN DUPLICATE R199C6H12OOOOH=>R2OH+C6KET21 5.7E+0008 1.000 25000.0 ! 978 CN DUPLICATE R199C6H12OOOOH=>R2OH+C6KET21 9.9E+0007 1.000 22000.0 ! 979 CN DUPLICATE R199C6H12OOOOH=>R2OH+C6KET21 1.7E+0007 1.000 21000.0 ! 980 CN DUPLICATE R200C6H12OOOOH=>R2OH+C6KET23 1.7E+0009 1.000 27500.0 ! 981 CN DUPLICATE R200C6H12OOOOH=>R2OH+C6KET23 8.6E+0008 1.000 28000.0 ! 982 CN DUPLICATE R200C6H12OOOOH=>R2OH+C6KET23 3.3E+0009 1.000 32500.0 ! 983 CN DUPLICATE R200C6H12OOOOH=>R2OH+C6KET23 5.7E+0008 1.000 25000.0 ! 984 CN DUPLICATE R200C6H12OOOOH=>R2OH+C6KET23 1.5E+0008 1.000 25000.0 ! 985 CN DUPLICATE R201C6H12OOOOH=>R2OH+C6KET24 3.3E+0009 1.000 32500.0 ! 986 CN DUPLICATE R201C6H12OOOOH=>R2OH+C6KET24 8.6E+0008 1.000 28000.0 ! 987 CN DUPLICATE R201C6H12OOOOH=>R2OH+C6KET24 3.3E+0009 1.000 32500.0 ! 988 CN DUPLICATE R201C6H12OOOOH=>R2OH+C6KET24 2.9E+0008 1.000 20000.0 ! 989 CN DUPLICATE R201C6H12OOOOH=>R2OH+C6KET24 1.5E+0008 1.000 25000.0 ! 990 CN DUPLICATE R202C6H12OOOOH=>R2OH+C6KET25 2.5E+0007 1.000 35500.0 ! 991 CN DUPLICATE R202C6H12OOOOH=>R2OH+C6KET25 5.7E+0008 1.000 32500.0 ! 992 CN DUPLICATE R202C6H12OOOOH=>R2OH+C6KET25 5.7E+0008 1.000 25000.0 ! 993 CN DUPLICATE R202C6H12OOOOH=>R2OH+C6KET25 4.9E+0007 1.000 17000.0 ! 994 CN DUPLICATE R202C6H12OOOOH=>R2OH+C6KET25 2.5E+0007 1.000 24000.0 ! 995 CN DUPLICATE R204C6H12OOOOH=>R2OH+C6KET26 3.3E+0009 1.000 32500.0 ! 996 CN DUPLICATE R204C6H12OOOOH=>R2OH+C6KET26 5.7E+0008 1.000 25000.0 ! 997 CN DUPLICATE R204C6H12OOOOH=>R2OH+C6KET26 9.9E+0007 1.000 22000.0 ! 998 CN DUPLICATE R204C6H12OOOOH=>R2OH+C6KET26 8.5E+0006 1.000 16000.0 ! 999 CN DUPLICATE R205C6H12OOOOH=>R2OH+C6KET12 3.3E+0009 1.000 30500.0 ! 1000 CN DUPLICATE R205C6H12OOOOH=>R2OH+C6KET12 3.3E+0009 1.000 32500.0 ! 1001 CN DUPLICATE R205C6H12OOOOH=>R2OH+C6KET12 5.7E+0008 1.000 25000.0 ! 1002 CN DUPLICATE R205C6H12OOOOH=>R2OH+C6KET12 9.9E+0007 1.000 22000.0 ! 1003 CN DUPLICATE R205C6H12OOOOH=>R2OH+C6KET12 2.5E+0007 1.000 24000.0 ! 1004 CN DUPLICATE R207C6H12OOOOH=>R2OH+C6KET13 3.3E+0009 1.000 32500.0 ! 1005 CN DUPLICATE R207C6H12OOOOH=>R2OH+C6KET13 5.7E+0008 1.000 23000.0 ! 1006 CN DUPLICATE R207C6H12OOOOH=>R2OH+C6KET13 3.3E+0009 1.000 32500.0 ! 1007 CN DUPLICATE R207C6H12OOOOH=>R2OH+C6KET13 5.7E+0008 1.000 25000.0 ! 1008 CN DUPLICATE R207C6H12OOOOH=>R2OH+C6KET13 1.5E+0008 1.000 25000.0 ! 1009 CN DUPLICATE R208C6H12OOOOH=>R2OH+C6KET14 3.3E+0009 1.000 32500.0 ! 1010 CN DUPLICATE R208C6H12OOOOH=>R2OH+C6KET14 8.6E+0008 1.000 28000.0 ! 1011 CN DUPLICATE R208C6H12OOOOH=>R2OH+C6KET14 3.3E+0009 1.000 32500.0 ! 1012 CN DUPLICATE R208C6H12OOOOH=>R2OH+C6KET14 5.7E+0008 1.000 25000.0 ! 1013 CN DUPLICATE R208C6H12OOOOH=>R2OH+C6KET14 9.9E+0007 1.000 20000.0 ! 1014 CN DUPLICATE R210C6H12OOOOH=>R2OH+C6KET15 5.0E+0009 1.000 35500.0 ! 1015 CN DUPLICATE R210C6H12OOOOH=>R2OH+C6KET15 3.3E+0009 1.000 32500.0 ! 1016 CN DUPLICATE R210C6H12OOOOH=>R2OH+C6KET15 5.7E+0008 1.000 25000.0 ! 1017 CN DUPLICATE R210C6H12OOOOH=>R2OH+C6KET15 9.9E+0007 1.000 22000.0 ! 1018 CN DUPLICATE R210C6H12OOOOH=>R2OH+C6KET15 1.7E+0007 1.000 19000.0 ! 1019 CN DUPLICATE !R216C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1020 CN ! DUPLICATE R216C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1021 CN DUPLICATE R216C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1022 CN DUPLICATE R216C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1023 CN DUPLICATE R216C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1024 CN DUPLICATE R217C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1025 CN DUPLICATE R217C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 1026 CN DUPLICATE !R217C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1027 CN ! DUPLICATE R217C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1028 CN DUPLICATE R217C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1029 CN DUPLICATE R217C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1030 CN DUPLICATE R218C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1031 CN DUPLICATE R218C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1032 CN DUPLICATE R218C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1033 CN DUPLICATE R218C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1034 CN DUPLICATE R218C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 1035 CN DUPLICATE !R218C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1036 CN ! DUPLICATE R219C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 35500.0 ! 1037 CN DUPLICATE R219C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 32500.0 ! 1038 CN DUPLICATE R219C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1039 CN DUPLICATE R219C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1040 CN DUPLICATE R219C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1041 CN DUPLICATE R222C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1042 CN DUPLICATE R222C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1043 CN DUPLICATE R222C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1044 CN DUPLICATE R222C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1045 CN DUPLICATE !R239C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1046 CN ! DUPLICATE R239C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 30500.0 ! 1047 CN DUPLICATE R239C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1048 CN DUPLICATE R239C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1049 CN DUPLICATE R239C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1050 CN DUPLICATE R239C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1051 CN DUPLICATE R241C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1052 CN DUPLICATE !R241C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1053 CN ! DUPLICATE R241C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 1054 CN DUPLICATE R241C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1055 CN DUPLICATE R241C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1056 CN DUPLICATE R241C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1057 CN DUPLICATE R242C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1058 CN DUPLICATE R242C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1059 CN DUPLICATE R242C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1060 CN DUPLICATE R242C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1061 CN DUPLICATE !R242C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1062 CN ! DUPLICATE R242C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 1063 CN DUPLICATE R244C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1064 CN DUPLICATE R244C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1065 CN DUPLICATE R244C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1066 CN DUPLICATE R244C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1067 CN DUPLICATE !R244C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1068 CN ! DUPLICATE R244C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1069 CN DUPLICATE R265C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 30500.0 ! 1070 CN DUPLICATE R265C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1071 CN DUPLICATE R265C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1072 CN DUPLICATE R265C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 1073 CN DUPLICATE R266C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1074 CN DUPLICATE R266C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 1075 CN DUPLICATE R266C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1076 CN DUPLICATE R266C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 23000.0 ! 1077 CN DUPLICATE R267C5H10OOOOH=>R2OH+C4H9COOOH 5.0E+0009 1.000 35500.0 ! 1078 CN DUPLICATE R267C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1079 CN DUPLICATE R267C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1080 CN DUPLICATE R267C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 20000.0 ! 1081 CN DUPLICATE R269C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 32500.0 ! 1082 CN DUPLICATE R269C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1083 CN DUPLICATE R269C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 22000.0 ! 1084 CN DUPLICATE R269C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0007 1.000 19000.0 ! 1085 CN DUPLICATE R274C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1086 CN DUPLICATE R274C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1087 CN DUPLICATE R274C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1088 CN DUPLICATE R274C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1089 CN DUPLICATE R274C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1090 CN DUPLICATE R275C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1091 CN DUPLICATE R275C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1092 CN DUPLICATE R275C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1093 CN DUPLICATE R275C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1094 CN DUPLICATE R276C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1095 CN DUPLICATE R276C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1096 CN DUPLICATE R276C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1097 CN DUPLICATE R276C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1098 CN DUPLICATE R276C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1099 CN DUPLICATE R276C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1100 CN DUPLICATE R277C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 32500.0 ! 1101 CN DUPLICATE R277C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 28000.0 ! 1102 CN DUPLICATE R277C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1103 CN DUPLICATE R277C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1104 CN DUPLICATE R277C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1105 CN DUPLICATE R277C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1106 CN DUPLICATE R278C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1107 CN DUPLICATE R278C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1108 CN DUPLICATE R278C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1109 CN DUPLICATE R278C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 17000.0 ! 1110 CN DUPLICATE R278C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1111 CN DUPLICATE R280C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1112 CN DUPLICATE R280C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1113 CN DUPLICATE R280C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1114 CN DUPLICATE R280C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 16000.0 ! 1115 CN DUPLICATE R292C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1116 CN DUPLICATE R292C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 30500.0 ! 1117 CN DUPLICATE R292C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1118 CN DUPLICATE R292C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1119 CN DUPLICATE R292C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1120 CN DUPLICATE R292C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1121 CN DUPLICATE R294C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1122 CN DUPLICATE R294C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 23000.0 ! 1123 CN DUPLICATE R294C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1124 CN DUPLICATE R294C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1125 CN DUPLICATE R294C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1126 CN DUPLICATE R295C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1127 CN DUPLICATE R295C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1128 CN DUPLICATE R295C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1129 CN DUPLICATE R295C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1130 CN DUPLICATE R295C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1131 CN DUPLICATE R295C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 23000.0 ! 1132 CN DUPLICATE R296C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1133 CN DUPLICATE R296C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1134 CN DUPLICATE R296C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1135 CN DUPLICATE R296C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 22000.0 ! 1136 CN DUPLICATE R296C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1137 CN DUPLICATE R296C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 20000.0 ! 1138 CN DUPLICATE R298C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1139 CN DUPLICATE R298C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1140 CN DUPLICATE R298C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1141 CN DUPLICATE R298C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 19000.0 ! 1142 CN DUPLICATE R298C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1143 CN DUPLICATE R298C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 19000.0 ! 1144 CN DUPLICATE R320C4H8OOOOH=>R2OH+C3H7COOOH 3.3E+0009 1.000 32500.0 ! 1145 CN DUPLICATE R320C4H8OOOOH=>R2OH+C3H7COOOH 5.7E+0008 1.000 25000.0 ! 1146 CN DUPLICATE R320C4H8OOOOH=>R2OH+C3H7COOOH 1.5E+0008 1.000 25000.0 ! 1147 CN DUPLICATE R321C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 1148 CN DUPLICATE R321C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 25000.0 ! 1149 CN DUPLICATE R321C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 19500.0 ! 1150 CN DUPLICATE R321C6H10OOOOHZ=>R2OH+C5H9COOOHZ 8.5E+0006 1.000 25300.0 ! 1151 CN DUPLICATE R322C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1152 CN DUPLICATE R322C4H8COOOOOH=>R2OH+C4H7OCOOOH 5.7E+0008 1.000 25000.0 ! 1153 CN DUPLICATE R322C4H8COOOOOH=>R2OH+C4H7OCOOOH 9.9E+0007 1.000 22000.0 ! 1154 CN DUPLICATE R322C4H8COOOOOH=>R2OH+C4H7OCOOOH 1.7E+0007 1.000 19000.0 ! 1155 CN DUPLICATE R333C4H6OOOOHZ=>R2OH+C3H5COOOHZ 3.3E+0009 1.000 30500.0 ! 1156 CN DUPLICATE R333C4H6OOOOHZ=>R2OH+C3H5COOOHZ 1.7E+0009 1.000 36800.0 ! 1157 CN DUPLICATE R333C4H6OOOOHZ=>R2OH+C3H5COOOHZ 3.3E+0009 1.000 33700.0 ! 1158 CN DUPLICATE R334C4H6OOOOHZ=>R2OH+C3H5COOOHZ 1.7E+0009 1.000 36800.0 ! 1159 CN DUPLICATE R334C4H6OOOOHZ=>R2OH+C3H5COOOHZ 1.7E+0009 1.000 31200.0 ! 1160 CN DUPLICATE R334C4H6OOOOHZ=>R2OH+C3H5COOOHZ 5.7E+0008 1.000 16500.0 ! 1161 CN DUPLICATE R335C4H8COOOOOH=>R2OH+C4H7OCOOOH 1.7E+0009 1.000 27500.0 ! 1162 CN DUPLICATE R335C4H8COOOOOH=>R2OH+C4H7OCOOOH 5.7E+0008 1.000 25000.0 ! 1163 CN DUPLICATE R335C4H8COOOOOH=>R2OH+C4H7OCOOOH 9.9E+0007 1.000 22000.0 ! 1164 CN DUPLICATE R335C4H8COOOOOH=>R2OH+C4H7OCOOOH 2.5E+0007 1.000 24000.0 ! 1165 CN DUPLICATE R339C3H4OOOOHZ=>R2OH+C2H3COOOHZ 1.7E+0009 1.000 36800.0 ! 1166 CN DUPLICATE R339C3H4OOOOHZ=>R2OH+C2H3COOOHZ 3.3E+0009 1.000 33700.0 ! 1167 CN DUPLICATE R340C3H4OOOOHZ=>R2OH+C2H3COOOHZ 1.7E+0009 1.000 36800.0 ! 1168 CN DUPLICATE R340C3H4OOOOHZ=>R2OH+C2H3COOOHZ 1.7E+0009 1.000 29200.0 ! 1169 CN DUPLICATE R341C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 1170 CN DUPLICATE R341C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 33700.0 ! 1171 CN DUPLICATE R341C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 1172 CN DUPLICATE R341C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 25000.0 ! 1173 CN DUPLICATE R341C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.5E+0008 1.000 25000.0 ! 1174 CN DUPLICATE R342C6H10OOOOHZ=>R2OH+C5H9COOOHZ 1.7E+0009 1.000 36800.0 ! 1175 CN DUPLICATE R342C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 18500.0 ! 1176 CN DUPLICATE R342C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 17000.0 ! 1177 CN DUPLICATE R343C4H6OOOOHZ=>R2OH+C3H5COOOHZ 1.7E+0009 1.000 25500.0 ! 1178 CN DUPLICATE R343C4H6OOOOHZ=>R2OH+C3H5COOOHZ 2.9E+0008 1.000 29300.0 ! 1179 CN DUPLICATE R343C4H6OOOOHZ=>R2OH+C3H5COOOHZ 5.7E+0008 1.000 27800.0 ! 1180 CN DUPLICATE R346C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.0E+0009 1.000 35500.0 ! 1181 CN DUPLICATE R346C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 30000.0 ! 1182 CN DUPLICATE R346C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 29300.0 ! 1183 CN DUPLICATE R346C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 25300.0 ! 1184 CN DUPLICATE R346C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 12500.0 ! 1185 CN DUPLICATE R347C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 1186 CN DUPLICATE R347C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 22500.0 ! 1187 CN DUPLICATE R347C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 26300.0 ! 1188 CN DUPLICATE R347C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 21300.0 ! 1189 CN DUPLICATE R348C4H6OOOOHZ=>R2OH+C3H5COOOHZ 3.3E+0009 1.000 30000.0 ! 1190 CN DUPLICATE R348C4H6OOOOHZ=>R2OH+C3H5COOOHZ 2.9E+0008 1.000 29300.0 ! 1191 CN DUPLICATE R348C4H6OOOOHZ=>R2OH+C3H5COOOHZ 5.7E+0008 1.000 27800.0 ! 1192 CN DUPLICATE R349C3H6OOOOH=>R2OH+C2H5COOOH 3.3E+0009 1.000 32500.0 ! 1193 CN DUPLICATE R349C3H6OOOOH=>R2OH+C2H5COOOH 8.6E+0008 1.000 28000.0 ! 1194 CN DUPLICATE R350C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1195 CN DUPLICATE R350C4H8COOOOOH=>R2OH+C4H7OCOOOH 2.9E+0008 1.000 20000.0 ! 1196 CN DUPLICATE R350C4H8COOOOOH=>R2OH+C4H7OCOOOH 9.9E+0007 1.000 22000.0 ! 1197 CN DUPLICATE R350C4H8COOOOOH=>R2OH+C4H7OCOOOH 2.5E+0007 1.000 24000.0 ! 1198 CN DUPLICATE R354C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 1199 CN DUPLICATE R354C6H10OOOOHZ=>R2OH+C5H9COOOHZ 8.6E+0008 1.000 28000.0 ! 1200 CN DUPLICATE R354C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 30000.0 ! 1201 CN DUPLICATE R354C6H10OOOOHZ=>R2OH+C5H9COOOHZ 2.9E+0008 1.000 29300.0 ! 1202 CN DUPLICATE R354C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 27800.0 ! 1203 CN DUPLICATE R355C4H8OOOOH=>R2OH+C3H7COOOH 1.7E+0009 1.000 27500.0 ! 1204 CN DUPLICATE R355C4H8OOOOH=>R2OH+C3H7COOOH 5.7E+0008 1.000 25000.0 ! 1205 CN DUPLICATE R355C4H8OOOOH=>R2OH+C3H7COOOH 1.5E+0008 1.000 25000.0 ! 1206 CN DUPLICATE R357C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.0E+0009 1.000 35500.0 ! 1207 CN DUPLICATE R357C6H10OOOOHZ=>R2OH+C5H9COOOHZ 3.3E+0009 1.000 32500.0 ! 1208 CN DUPLICATE R357C6H10OOOOHZ=>R2OH+C5H9COOOHZ 5.7E+0008 1.000 22500.0 ! 1209 CN DUPLICATE R357C6H10OOOOHZ=>R2OH+C5H9COOOHZ 4.9E+0007 1.000 26300.0 ! 1210 CN DUPLICATE R357C6H10OOOOHZ=>R2OH+C5H9COOOHZ 9.9E+0007 1.000 23800.0 ! 1211 CN DUPLICATE R358C3H6OOOOH=>R2OH+C2H5COOOH 1.7E+0009 1.000 27500.0 ! 1212 CN DUPLICATE R358C3H6OOOOH=>R2OH+C2H5COOOH 8.6E+0008 1.000 28000.0 ! 1213 CN DUPLICATE R359C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1214 CN DUPLICATE R359C4H8COOOOOH=>R2OH+C4H7OCOOOH 5.7E+0008 1.000 25000.0 ! 1215 CN DUPLICATE R359C4H8COOOOOH=>R2OH+C4H7OCOOOH 4.9E+0007 1.000 17000.0 ! 1216 CN DUPLICATE R359C4H8COOOOOH=>R2OH+C4H7OCOOOH 2.5E+0007 1.000 24000.0 ! 1217 CN DUPLICATE R362C4H8OOOOH=>R2OH+C3H7COOOH 3.3E+0009 1.000 32500.0 ! 1218 CN DUPLICATE R362C4H8OOOOH=>R2OH+C3H7COOOH 2.9E+0008 1.000 20000.0 ! 1219 CN DUPLICATE R362C4H8OOOOH=>R2OH+C3H7COOOH 1.5E+0008 1.000 25000.0 ! 1220 CN DUPLICATE !R363C6H12OOOOH=>R2OH+C5H11COOOH 5.0E+0009 1.000 35500.0 ! 1221 CN ! DUPLICATE !R363C6H12OOOOH=>R2OH+C5H11COOOH 3.3E+0009 1.000 32500.0 ! 1222 CN ! DUPLICATE !R363C6H12OOOOH=>R2OH+C5H11COOOH 5.7E+0008 1.000 25000.0 ! 1223 CN ! DUPLICATE !R363C6H12OOOOH=>R2OH+C5H11COOOH 9.9E+0007 1.000 22000.0 ! 1224 CN ! DUPLICATE !R363C6H12OOOOH=>R2OH+C5H11COOOH 2.5E+0007 1.000 24000.0 ! 1225 CN ! DUPLICATE R364C6H12OOOOH=>R2OH+C6KET16 1.7E+0007 1.000 32500.0 ! 1226 CN DUPLICATE R364C6H12OOOOH=>R2OH+C6KET16 9.9E+0007 1.000 25000.0 ! 1227 CN DUPLICATE R364C6H12OOOOH=>R2OH+C6KET16 9.9E+0007 1.000 22000.0 ! 1228 CN DUPLICATE R364C6H12OOOOH=>R2OH+C6KET16 1.7E+0007 1.000 21000.0 ! 1229 CN DUPLICATE !R365C6H12OOOOH=>R2OH+C5H11COOOH 3.3E+0009 1.000 32500.0 ! 1230 CN ! DUPLICATE !R365C6H12OOOOH=>R2OH+C5H11COOOH 5.7E+0008 1.000 25000.0 ! 1231 CN ! DUPLICATE !R365C6H12OOOOH=>R2OH+C5H11COOOH 9.9E+0007 1.000 22000.0 ! 1232 CN ! DUPLICATE !R365C6H12OOOOH=>R2OH+C5H11COOOH 1.7E+0007 1.000 21000.0 ! 1233 CN ! DUPLICATE R366C6H12OOOOH=>R2OH+C6KET32 5.0E+0009 1.000 35500.0 ! 1234 CN DUPLICATE R366C6H12OOOOH=>R2OH+C6KET32 1.7E+0009 1.000 27500.0 ! 1235 CN DUPLICATE R366C6H12OOOOH=>R2OH+C6KET32 5.7E+0008 1.000 25000.0 ! 1236 CN DUPLICATE R366C6H12OOOOH=>R2OH+C6KET32 9.9E+0007 1.000 22000.0 ! 1237 CN DUPLICATE R366C6H12OOOOH=>R2OH+C6KET32 2.5E+0007 1.000 24000.0 ! 1238 CN DUPLICATE R367C6H12OOOOH=>R2OH+C6KET31 3.3E+0009 1.000 32500.0 ! 1239 CN DUPLICATE R367C6H12OOOOH=>R2OH+C6KET31 2.9E+0008 1.000 20000.0 ! 1240 CN DUPLICATE R367C6H12OOOOH=>R2OH+C6KET31 9.9E+0007 1.000 22000.0 ! 1241 CN DUPLICATE R367C6H12OOOOH=>R2OH+C6KET31 1.7E+0007 1.000 21000.0 ! 1242 CN DUPLICATE R368C6H12OOOOH=>R2OH+C6KET34 5.7E+0008 1.000 32500.0 ! 1243 CN DUPLICATE R368C6H12OOOOH=>R2OH+C6KET34 1.5E+0008 1.000 28000.0 ! 1244 CN DUPLICATE R368C6H12OOOOH=>R2OH+C6KET34 1.7E+0009 1.000 27500.0 ! 1245 CN DUPLICATE R368C6H12OOOOH=>R2OH+C6KET34 5.7E+0008 1.000 25000.0 ! 1246 CN DUPLICATE R368C6H12OOOOH=>R2OH+C6KET34 1.5E+0008 1.000 25000.0 ! 1247 CN DUPLICATE R369C6H12OOOOH=>R2OH+C6KET35 5.0E+0009 1.000 35500.0 ! 1248 CN DUPLICATE R369C6H12OOOOH=>R2OH+C6KET35 3.3E+0009 1.000 32500.0 ! 1249 CN DUPLICATE R369C6H12OOOOH=>R2OH+C6KET35 2.9E+0008 1.000 20000.0 ! 1250 CN DUPLICATE R369C6H12OOOOH=>R2OH+C6KET35 9.9E+0007 1.000 22000.0 ! 1251 CN DUPLICATE R369C6H12OOOOH=>R2OH+C6KET35 2.5E+0007 1.000 24000.0 ! 1252 CN DUPLICATE R370C6H12OOOOH=>R2OH+C6KET36 3.3E+0009 1.000 32500.0 ! 1253 CN DUPLICATE R370C6H12OOOOH=>R2OH+C6KET36 5.7E+0008 1.000 25000.0 ! 1254 CN DUPLICATE R370C6H12OOOOH=>R2OH+C6KET36 4.9E+0007 1.000 17000.0 ! 1255 CN DUPLICATE R370C6H12OOOOH=>R2OH+C6KET36 1.7E+0007 1.000 21000.0 ! 1256 CN DUPLICATE R372C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 30500.0 ! 1257 CN DUPLICATE !R372C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1258 CN ! DUPLICATE R372C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1259 CN DUPLICATE R372C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1260 CN DUPLICATE R372C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1261 CN DUPLICATE R372C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1262 CN DUPLICATE R373C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7E+0009 1.000 27500.0 ! 1263 CN DUPLICATE R373C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.7E+0008 1.000 23000.0 ! 1264 CN DUPLICATE !R373C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 23600.0 ! 1265 CN ! DUPLICATE R375C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 1266 CN DUPLICATE R375C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 2.9E+0008 1.000 20000.0 ! 1267 CN DUPLICATE R375C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 9.9E+0007 1.000 20000.0 ! 1268 CN DUPLICATE !R375C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 22600.0 ! 1269 CN ! DUPLICATE R378C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1270 CN DUPLICATE R378C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1271 CN DUPLICATE R378C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1272 CN DUPLICATE R378C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1273 CN DUPLICATE R379C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1274 CN DUPLICATE R379C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1275 CN DUPLICATE R379C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1276 CN DUPLICATE R379C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1277 CN DUPLICATE R379C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 1278 CN DUPLICATE !R379C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1279 CN ! DUPLICATE R380C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1280 CN DUPLICATE R380C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 1281 CN DUPLICATE !R380C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1282 CN ! DUPLICATE R380C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1283 CN DUPLICATE R380C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1284 CN DUPLICATE R380C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1285 CN DUPLICATE R381C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 30500.0 ! 1286 CN DUPLICATE !R381C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1287 CN ! DUPLICATE R381C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 32500.0 ! 1288 CN DUPLICATE R381C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1289 CN DUPLICATE R381C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1290 CN DUPLICATE R381C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1291 CN DUPLICATE !R383C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1292 CN ! DUPLICATE R383C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1293 CN DUPLICATE R383C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1294 CN DUPLICATE R383C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1295 CN DUPLICATE R383C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1296 CN DUPLICATE R391C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 30500.0 ! 1297 CN DUPLICATE R391C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1298 CN DUPLICATE R391C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1299 CN DUPLICATE R391C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1300 CN DUPLICATE R391C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1301 CN DUPLICATE R393C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1302 CN DUPLICATE R393C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 1303 CN DUPLICATE R393C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1304 CN DUPLICATE R393C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1305 CN DUPLICATE R393C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 1306 CN DUPLICATE !R393C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1307 CN ! DUPLICATE R394C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1308 CN DUPLICATE R394C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 1309 CN DUPLICATE !R394C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1310 CN ! DUPLICATE R394C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1311 CN DUPLICATE R394C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1312 CN DUPLICATE R394C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 1313 CN DUPLICATE R396C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 30500.0 ! 1314 CN DUPLICATE !R396C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1315 CN ! DUPLICATE R396C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1316 CN DUPLICATE R396C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1317 CN DUPLICATE R396C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1318 CN DUPLICATE R396C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1319 CN DUPLICATE R406C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1320 CN DUPLICATE R406C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1321 CN DUPLICATE R406C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1322 CN DUPLICATE R406C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1323 CN DUPLICATE R408C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1324 CN DUPLICATE !R408C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1325 CN ! DUPLICATE R408C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1326 CN DUPLICATE R408C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1327 CN DUPLICATE R408C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1328 CN DUPLICATE R409C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7E+0009 1.000 27500.0 ! 1329 CN DUPLICATE !R409C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 26600.0 ! 1330 CN ! DUPLICATE R409C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.7E+0008 1.000 23000.0 ! 1331 CN DUPLICATE R410C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1332 CN DUPLICATE R410C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1333 CN DUPLICATE R410C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1334 CN DUPLICATE R410C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1335 CN DUPLICATE !R410C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1336 CN ! DUPLICATE R410C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1337 CN DUPLICATE R411C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1338 CN DUPLICATE R411C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1339 CN DUPLICATE R411C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1340 CN DUPLICATE R411C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1341 CN DUPLICATE R413C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1342 CN DUPLICATE !R413C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1343 CN ! DUPLICATE R413C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1344 CN DUPLICATE R413C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1345 CN DUPLICATE R413C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1346 CN DUPLICATE R413C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1347 CN DUPLICATE !R414C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1348 CN ! DUPLICATE R414C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1349 CN DUPLICATE R414C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1350 CN DUPLICATE R414C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1351 CN DUPLICATE R414C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1352 CN DUPLICATE R414C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1353 CN DUPLICATE R415C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1354 CN DUPLICATE !R415C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1355 CN ! DUPLICATE R415C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1356 CN DUPLICATE R415C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1357 CN DUPLICATE R415C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1358 CN DUPLICATE R417C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1359 CN DUPLICATE R417C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1360 CN DUPLICATE R417C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1361 CN DUPLICATE R417C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1362 CN DUPLICATE R418C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1363 CN DUPLICATE R418C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1364 CN DUPLICATE R418C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1365 CN DUPLICATE R418C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1366 CN DUPLICATE !R418C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1367 CN ! DUPLICATE R418C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1368 CN DUPLICATE R419C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1369 CN DUPLICATE !R419C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1370 CN ! DUPLICATE R419C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1371 CN DUPLICATE R419C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1372 CN DUPLICATE R419C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1373 CN DUPLICATE R419C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1374 CN DUPLICATE !R420C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1375 CN ! DUPLICATE R420C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1376 CN DUPLICATE R420C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1377 CN DUPLICATE R420C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1378 CN DUPLICATE R420C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1379 CN DUPLICATE R420C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1380 CN DUPLICATE R422C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1381 CN DUPLICATE !R422C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1382 CN ! DUPLICATE R422C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1383 CN DUPLICATE R422C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1384 CN DUPLICATE R422C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1385 CN DUPLICATE R429C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 30500.0 ! 1386 CN DUPLICATE R429C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1387 CN DUPLICATE R429C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1388 CN DUPLICATE R429C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1389 CN DUPLICATE !R429C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1390 CN ! DUPLICATE R429C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1391 CN DUPLICATE R431C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1392 CN DUPLICATE R431C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 1393 CN DUPLICATE R431C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1394 CN DUPLICATE R431C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1395 CN DUPLICATE !R431C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1396 CN ! DUPLICATE R431C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1397 CN DUPLICATE R432C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1398 CN DUPLICATE !R432C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1399 CN ! DUPLICATE R432C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1400 CN DUPLICATE R432C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1401 CN DUPLICATE R432C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1402 CN DUPLICATE R432C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 1403 CN DUPLICATE !R434C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1404 CN ! DUPLICATE R434C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1405 CN DUPLICATE R434C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1406 CN DUPLICATE R434C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1407 CN DUPLICATE R434C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1408 CN DUPLICATE R434C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1409 CN DUPLICATE R444C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1410 CN DUPLICATE R444C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1411 CN DUPLICATE R444C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 22000.0 ! 1412 CN DUPLICATE R444C5H10OOOOH=>R2OH+C4H9COOOH 2.5E+0007 1.000 24000.0 ! 1413 CN DUPLICATE R445C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 27500.0 ! 1414 CN DUPLICATE R445C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1415 CN DUPLICATE R445C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 22000.0 ! 1416 CN DUPLICATE R445C5H10OOOOH=>R2OH+C4H9COOOH 2.5E+0007 1.000 24000.0 ! 1417 CN DUPLICATE R446C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1418 CN DUPLICATE R446C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 1419 CN DUPLICATE R446C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 27500.0 ! 1420 CN DUPLICATE R446C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 1421 CN DUPLICATE R447C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 35500.0 ! 1422 CN DUPLICATE R447C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1423 CN DUPLICATE R447C5H10OOOOH=>R2OH+C4H9COOOH 2.9E+0008 1.000 20000.0 ! 1424 CN DUPLICATE R447C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 1425 CN DUPLICATE R448C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1426 CN DUPLICATE R448C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1427 CN DUPLICATE R448C5H10OOOOH=>R2OH+C4H9COOOH 4.9E+0007 1.000 17000.0 ! 1428 CN DUPLICATE R448C5H10OOOOH=>R2OH+C4H9COOOH 2.5E+0007 1.000 24000.0 ! 1429 CN DUPLICATE R450C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1430 CN DUPLICATE R450C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1431 CN DUPLICATE R450C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1432 CN DUPLICATE R450C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1433 CN DUPLICATE R450C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1434 CN DUPLICATE R450C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1435 CN DUPLICATE R451C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1436 CN DUPLICATE R451C5H10OOOOH=>R2OH+C4H9COOOH 2.9E+0008 1.000 20000.0 ! 1437 CN DUPLICATE R451C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 22000.0 ! 1438 CN DUPLICATE R451C5H10OOOOH=>R2OH+C4H9COOOH 2.5E+0007 1.000 24000.0 ! 1439 CN DUPLICATE R454C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1440 CN DUPLICATE R454C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1441 CN DUPLICATE R454C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1442 CN DUPLICATE R454C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1443 CN DUPLICATE R456C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1444 CN DUPLICATE R456C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1445 CN DUPLICATE R456C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1446 CN DUPLICATE R456C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1447 CN DUPLICATE R456C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1448 CN DUPLICATE R456C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1449 CN DUPLICATE R457C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1450 CN DUPLICATE R457C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1451 CN DUPLICATE R457C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1452 CN DUPLICATE R457C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1453 CN DUPLICATE R457C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1454 CN DUPLICATE R457C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1455 CN DUPLICATE R458C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1456 CN DUPLICATE R458C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1457 CN DUPLICATE R458C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1458 CN DUPLICATE R458C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1459 CN DUPLICATE R458C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 17000.0 ! 1460 CN DUPLICATE R458C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1461 CN DUPLICATE R460C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1462 CN DUPLICATE R460C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 32500.0 ! 1463 CN DUPLICATE R460C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1464 CN DUPLICATE R460C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1465 CN DUPLICATE R460C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 16000.0 ! 1466 CN DUPLICATE R461C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 30500.0 ! 1467 CN DUPLICATE R461C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1468 CN DUPLICATE R461C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1469 CN DUPLICATE R461C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1470 CN DUPLICATE R461C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1471 CN DUPLICATE R464C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1472 CN DUPLICATE R464C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 23000.0 ! 1473 CN DUPLICATE R464C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1474 CN DUPLICATE R464C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1475 CN DUPLICATE R464C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1476 CN DUPLICATE R464C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1477 CN DUPLICATE R465C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1478 CN DUPLICATE R465C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1479 CN DUPLICATE R465C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1480 CN DUPLICATE R465C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1481 CN DUPLICATE R465C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1482 CN DUPLICATE R465C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 20000.0 ! 1483 CN DUPLICATE R467C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1484 CN DUPLICATE R467C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1485 CN DUPLICATE R467C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1486 CN DUPLICATE R467C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1487 CN DUPLICATE R467C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1488 CN DUPLICATE R467C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 19000.0 ! 1489 CN DUPLICATE R471C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1490 CN DUPLICATE R471C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1491 CN DUPLICATE R471C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1492 CN DUPLICATE R471C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 18000.0 ! 1493 CN DUPLICATE R473C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1494 CN DUPLICATE R473C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1495 CN DUPLICATE R473C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1496 CN DUPLICATE R473C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1497 CN DUPLICATE R473C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1498 CN DUPLICATE R474C4H8OOOOH=>R2OH+C3H7COOOH 1.7E+0009 1.000 29500.0 ! 1499 CN DUPLICATE R474C4H8OOOOH=>R2OH+C3H7COOOH 8.6E+0008 1.000 28000.0 ! 1500 CN DUPLICATE R474C4H8OOOOH=>R2OH+C3H7COOOH 5.7E+0008 1.000 23000.0 ! 1501 CN DUPLICATE R475C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1502 CN DUPLICATE R475C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1503 CN DUPLICATE R475C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1504 CN DUPLICATE R475C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 19000.0 ! 1505 CN DUPLICATE R475C7H14OOOOH=>R2OH+C6H13COOOH 5.1E+0007 1.000 24000.0 ! 1506 CN DUPLICATE R476C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1507 CN DUPLICATE R476C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1508 CN DUPLICATE R476C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1509 CN DUPLICATE R476C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 18000.0 ! 1510 CN DUPLICATE R478C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1511 CN DUPLICATE R478C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1512 CN DUPLICATE R478C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1513 CN DUPLICATE R478C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1514 CN DUPLICATE R478C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 28000.0 ! 1515 CN DUPLICATE R479C7H14OOOOH=>R2OH+C6H13COOOH 1.0E+0010 1.000 35500.0 ! 1516 CN DUPLICATE R479C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1517 CN DUPLICATE R479C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1518 CN DUPLICATE R479C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1519 CN DUPLICATE R479C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1520 CN DUPLICATE R480C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1521 CN DUPLICATE R480C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1522 CN DUPLICATE R480C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1523 CN DUPLICATE R480C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 17000.0 ! 1524 CN DUPLICATE R480C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1525 CN DUPLICATE R482C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1526 CN DUPLICATE R482C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1527 CN DUPLICATE R482C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1528 CN DUPLICATE R482C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 18000.0 ! 1529 CN DUPLICATE R483C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1530 CN DUPLICATE R483C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1531 CN DUPLICATE R483C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1532 CN DUPLICATE R483C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 22000.0 ! 1533 CN DUPLICATE R483C7H14OOOOH=>R2OH+C6H13COOOH 3.0E+0008 1.000 25000.0 ! 1534 CN DUPLICATE R484C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1535 CN DUPLICATE R484C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1536 CN DUPLICATE R484C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1537 CN DUPLICATE R484C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1538 CN DUPLICATE R484C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 28000.0 ! 1539 CN DUPLICATE R485C7H14OOOOH=>R2OH+C6H13COOOH 1.0E+0010 1.000 35500.0 ! 1540 CN DUPLICATE R485C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1541 CN DUPLICATE R485C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1542 CN DUPLICATE R485C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 17000.0 ! 1543 CN DUPLICATE R485C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1544 CN DUPLICATE R487C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1545 CN DUPLICATE R487C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1546 CN DUPLICATE R487C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1547 CN DUPLICATE R487C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1548 CN DUPLICATE R487C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 16000.0 ! 1549 CN DUPLICATE R494C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 30500.0 ! 1550 CN DUPLICATE R494C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1551 CN DUPLICATE R494C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1552 CN DUPLICATE R494C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 19000.0 ! 1553 CN DUPLICATE R494C7H14OOOOH=>R2OH+C6H13COOOH 5.1E+0007 1.000 24000.0 ! 1554 CN DUPLICATE R496C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1555 CN DUPLICATE R496C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 23000.0 ! 1556 CN DUPLICATE R496C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1557 CN DUPLICATE R496C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 22000.0 ! 1558 CN DUPLICATE R496C7H14OOOOH=>R2OH+C6H13COOOH 3.0E+0008 1.000 25000.0 ! 1559 CN DUPLICATE R497C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1560 CN DUPLICATE R497C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1561 CN DUPLICATE R497C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 20000.0 ! 1562 CN DUPLICATE R497C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1563 CN DUPLICATE R497C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 28000.0 ! 1564 CN DUPLICATE R499C7H14OOOOH=>R2OH+C6H13COOOH 1.0E+0010 1.000 35500.0 ! 1565 CN DUPLICATE R499C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1566 CN DUPLICATE R499C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1567 CN DUPLICATE R499C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1568 CN DUPLICATE R499C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 19000.0 ! 1569 CN DUPLICATE R509C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 30500.0 ! 1570 CN DUPLICATE R509C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1571 CN DUPLICATE R509C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1572 CN DUPLICATE R509C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 4.9E+0007 1.000 17000.0 ! 1573 CN DUPLICATE R510C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1574 CN DUPLICATE R510C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1575 CN DUPLICATE R510C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 9.9E+0007 1.000 22000.0 ! 1576 CN DUPLICATE R510C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 8.5E+0006 1.000 16000.0 ! 1577 CN DUPLICATE R513C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1578 CN DUPLICATE R513C4H8COOOOOH=>R2OH+C4H7OCOOOH 5.7E+0008 1.000 25000.0 ! 1579 CN DUPLICATE R513C4H8COOOOOH=>R2OH+C4H7OCOOOH 1.5E+0008 1.000 25000.0 ! 1580 CN DUPLICATE R514C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1581 CN DUPLICATE R514C4H8COOOOOH=>R2OH+C4H7OCOOOH 8.6E+0008 1.000 28000.0 ! 1582 CN DUPLICATE R514C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1583 CN DUPLICATE R515C4H8COOOOOH=>R2OH+C4H7OCOOOH 5.0E+0009 1.000 35500.0 ! 1584 CN DUPLICATE R515C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1585 CN DUPLICATE R515C4H8COOOOOH=>R2OH+C4H7OCOOOH 5.7E+0008 1.000 25000.0 ! 1586 CN DUPLICATE R516C4H8COOOOOH=>R2OH+C4H7OCOOOH 3.3E+0009 1.000 32500.0 ! 1587 CN DUPLICATE R516C4H8COOOOOH=>R2OH+C4H7OCOOOH 5.7E+0008 1.000 25000.0 ! 1588 CN DUPLICATE R516C4H8COOOOOH=>R2OH+C4H7OCOOOH 9.9E+0007 1.000 22000.0 ! 1589 CN DUPLICATE R522C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.0E+0009 1.000 35500.0 ! 1590 CN DUPLICATE R522C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1591 CN DUPLICATE R522C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 2.9E+0008 1.000 20000.0 ! 1592 CN DUPLICATE R522C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 4.9E+0007 1.000 17000.0 ! 1593 CN DUPLICATE R523C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1594 CN DUPLICATE R523C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1595 CN DUPLICATE R523C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 4.9E+0007 1.000 17000.0 ! 1596 CN DUPLICATE R523C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 8.5E+0006 1.000 16000.0 ! 1597 CN DUPLICATE R530C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.0E+0009 1.000 35500.0 ! 1598 CN DUPLICATE R530C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1599 CN DUPLICATE R530C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1600 CN DUPLICATE R530C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 4.9E+0007 1.000 17000.0 ! 1601 CN DUPLICATE R531C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1602 CN DUPLICATE R531C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 2.9E+0008 1.000 20000.0 ! 1603 CN DUPLICATE R531C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 9.9E+0007 1.000 22000.0 ! 1604 CN DUPLICATE R531C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 8.5E+0006 1.000 16000.0 ! 1605 CN DUPLICATE R535C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.0E+0009 1.000 35500.0 ! 1606 CN DUPLICATE R535C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1607 CN DUPLICATE R535C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1608 CN DUPLICATE R535C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 4.9E+0007 1.000 17000.0 ! 1609 CN DUPLICATE R536C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1610 CN DUPLICATE R536C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1611 CN DUPLICATE R536C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 9.9E+0007 1.000 22000.0 ! 1612 CN DUPLICATE R536C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 8.5E+0006 1.000 16000.0 ! 1613 CN DUPLICATE !R537C6H12OOOOH=>R2OH+C5H11COOOH 3.3E+0009 1.000 32500.0 ! 1614 CN ! DUPLICATE !R537C6H12OOOOH=>R2OH+C5H11COOOH 8.6E+0008 1.000 28000.0 ! 1615 CN ! DUPLICATE !R537C6H12OOOOH=>R2OH+C5H11COOOH 3.3E+0009 1.000 32500.0 ! 1616 CN ! DUPLICATE !R537C6H12OOOOH=>R2OH+C5H11COOOH 5.7E+0008 1.000 25000.0 ! 1617 CN ! DUPLICATE !R537C6H12OOOOH=>R2OH+C5H11COOOH 1.5E+0008 1.000 25000.0 ! 1618 CN ! DUPLICATE !R542C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 34100.0 ! 1619 CN ! DUPLICATE R542C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 1620 CN DUPLICATE R542C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 1621 CN DUPLICATE R542C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 1622 CN DUPLICATE R543C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1623 CN DUPLICATE R543C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1624 CN DUPLICATE R543C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1625 CN DUPLICATE R543C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1626 CN DUPLICATE R543C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1627 CN DUPLICATE R544C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 26500.0 ! 1628 CN DUPLICATE !R544C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1629 CN ! DUPLICATE R544C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1630 CN DUPLICATE R544C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1631 CN DUPLICATE R544C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1632 CN DUPLICATE R544C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1633 CN DUPLICATE R546C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1634 CN DUPLICATE R546C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 19000.0 ! 1635 CN DUPLICATE !R546C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1636 CN ! DUPLICATE R546C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1637 CN DUPLICATE R546C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1638 CN DUPLICATE R546C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1639 CN DUPLICATE R547C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1640 CN DUPLICATE R547C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1641 CN DUPLICATE R547C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1642 CN DUPLICATE R547C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1643 CN DUPLICATE R547C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 16000.0 ! 1644 CN DUPLICATE !R547C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1645 CN ! DUPLICATE R549C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1646 CN DUPLICATE R549C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1647 CN DUPLICATE R549C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1648 CN DUPLICATE R549C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1649 CN DUPLICATE R549C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 15000.0 ! 1650 CN DUPLICATE R556C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3E+0009 1.000 30500.0 ! 1651 CN DUPLICATE !R556C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 26600.0 ! 1652 CN ! DUPLICATE R556C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3E+0009 1.000 30500.0 ! 1653 CN DUPLICATE !R557C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 34100.0 ! 1654 CN ! DUPLICATE R557C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3E+0009 1.000 32500.0 ! 1655 CN DUPLICATE R557C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.7E+0008 1.000 23000.0 ! 1656 CN DUPLICATE !R558C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1657 CN ! DUPLICATE R558C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1658 CN DUPLICATE R558C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1659 CN DUPLICATE R558C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1660 CN DUPLICATE R558C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1661 CN DUPLICATE R559C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1662 CN DUPLICATE R559C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1663 CN DUPLICATE R559C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1664 CN DUPLICATE R559C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1665 CN DUPLICATE R560C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 30500.0 ! 1666 CN DUPLICATE !R560C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1667 CN ! DUPLICATE R560C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1668 CN DUPLICATE R560C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1669 CN DUPLICATE R560C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1670 CN DUPLICATE R560C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1671 CN DUPLICATE !R561C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1672 CN ! DUPLICATE R561C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1673 CN DUPLICATE R561C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1674 CN DUPLICATE R561C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1675 CN DUPLICATE R561C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1676 CN DUPLICATE R562C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1677 CN DUPLICATE R562C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1678 CN DUPLICATE R562C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1679 CN DUPLICATE R562C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1680 CN DUPLICATE R562C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 1681 CN DUPLICATE !R562C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1682 CN ! DUPLICATE R563C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1683 CN DUPLICATE R563C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1684 CN DUPLICATE R563C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1685 CN DUPLICATE R563C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1686 CN DUPLICATE R563C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1687 CN DUPLICATE R565C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1688 CN DUPLICATE R565C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1689 CN DUPLICATE R565C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1690 CN DUPLICATE R565C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1691 CN DUPLICATE R568C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 30500.0 ! 1692 CN DUPLICATE R568C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 1693 CN DUPLICATE R568C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 23000.0 ! 1694 CN DUPLICATE !R568C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 23600.0 ! 1695 CN ! DUPLICATE R569C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 30500.0 ! 1696 CN DUPLICATE !R569C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 1697 CN ! DUPLICATE R569C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 1698 CN DUPLICATE R569C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 23000.0 ! 1699 CN DUPLICATE !R570C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 34100.0 ! 1700 CN ! DUPLICATE R570C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 1701 CN DUPLICATE R570C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 1702 CN DUPLICATE R570C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 9.9E+0007 1.000 20000.0 ! 1703 CN DUPLICATE R575C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 1704 CN DUPLICATE R575C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 2.9E+0008 1.000 20000.0 ! 1705 CN DUPLICATE !R575C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 23600.0 ! 1706 CN ! DUPLICATE R575C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 9.9E+0007 1.000 20000.0 ! 1707 CN DUPLICATE R577C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 1708 CN DUPLICATE R577C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 2.9E+0008 1.000 20000.0 ! 1709 CN DUPLICATE !R577C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 23600.0 ! 1710 CN ! DUPLICATE R577C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 1711 CN DUPLICATE R578C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1712 CN DUPLICATE R578C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1713 CN DUPLICATE R578C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1714 CN DUPLICATE R578C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1715 CN DUPLICATE !R578C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1716 CN ! DUPLICATE R578C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1717 CN DUPLICATE R579C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1718 CN DUPLICATE R579C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1719 CN DUPLICATE R579C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1720 CN DUPLICATE R579C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1721 CN DUPLICATE !R579C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1722 CN ! DUPLICATE R579C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1723 CN DUPLICATE !R580C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1724 CN ! DUPLICATE R580C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1725 CN DUPLICATE R580C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1726 CN DUPLICATE R580C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1727 CN DUPLICATE !R581C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1728 CN ! DUPLICATE R581C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1729 CN DUPLICATE R581C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1730 CN DUPLICATE R581C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1731 CN DUPLICATE R581C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1732 CN DUPLICATE R582C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1733 CN DUPLICATE R582C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1734 CN DUPLICATE R582C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1735 CN DUPLICATE !R582C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1736 CN ! DUPLICATE R582C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1737 CN DUPLICATE R583C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1738 CN DUPLICATE R583C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1739 CN DUPLICATE R583C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1740 CN DUPLICATE !R583C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1741 CN ! DUPLICATE R583C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1742 CN DUPLICATE R585C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1743 CN DUPLICATE R585C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1744 CN DUPLICATE R585C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1745 CN DUPLICATE !R587C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 34100.0 ! 1746 CN ! DUPLICATE R587C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.0E+0009 1.000 35500.0 ! 1747 CN DUPLICATE R587C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3E+0009 1.000 30500.0 ! 1748 CN DUPLICATE R588C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1749 CN DUPLICATE !R588C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1750 CN ! DUPLICATE R588C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1751 CN DUPLICATE R588C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1752 CN DUPLICATE R588C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1753 CN DUPLICATE R589C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1754 CN DUPLICATE R589C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1755 CN DUPLICATE R589C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1756 CN DUPLICATE R589C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1757 CN DUPLICATE !R590C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1758 CN ! DUPLICATE R590C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1759 CN DUPLICATE R590C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1760 CN DUPLICATE R590C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1761 CN DUPLICATE R590C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1762 CN DUPLICATE R590C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1763 CN DUPLICATE R591C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1764 CN DUPLICATE !R591C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1765 CN ! DUPLICATE R591C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1766 CN DUPLICATE R591C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1767 CN DUPLICATE R591C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1768 CN DUPLICATE R592C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1769 CN DUPLICATE R592C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 1770 CN DUPLICATE R592C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1771 CN DUPLICATE R592C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1772 CN DUPLICATE !R592C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1773 CN ! DUPLICATE R592C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1774 CN DUPLICATE R593C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1775 CN DUPLICATE R593C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1776 CN DUPLICATE R593C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1777 CN DUPLICATE R593C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1778 CN DUPLICATE !R593C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 1779 CN ! DUPLICATE R593C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1780 CN DUPLICATE R595C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1781 CN DUPLICATE R595C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1782 CN DUPLICATE R595C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 1783 CN DUPLICATE R595C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.5E+0006 1.000 16000.0 ! 1784 CN DUPLICATE R598C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 30500.0 ! 1785 CN DUPLICATE R598C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 1786 CN DUPLICATE !R598C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 1787 CN ! DUPLICATE R598C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 8.6E+0008 1.000 28000.0 ! 1788 CN DUPLICATE !R599C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 34100.0 ! 1789 CN ! DUPLICATE R599C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 35500.0 ! 1790 CN DUPLICATE R599C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 1791 CN DUPLICATE R599C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 23000.0 ! 1792 CN DUPLICATE R600C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 1793 CN DUPLICATE !R600C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 1794 CN ! DUPLICATE R600C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 1795 CN DUPLICATE R600C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 9.9E+0007 1.000 20000.0 ! 1796 CN DUPLICATE R603C5H10OOOOH=>R2OH+C4H9COOOH 5.0E+0009 1.000 35500.0 ! 1797 CN DUPLICATE R603C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1798 CN DUPLICATE R603C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1799 CN DUPLICATE R603C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 1800 CN DUPLICATE R605C5H10OOOOH=>R2OH+C4H9COOOH 5.0E+0009 1.000 35500.0 ! 1801 CN DUPLICATE R605C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 27500.0 ! 1802 CN DUPLICATE R605C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1803 CN DUPLICATE R605C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 1804 CN DUPLICATE R606C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1805 CN DUPLICATE R606C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1806 CN DUPLICATE R606C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1807 CN DUPLICATE R606C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1808 CN DUPLICATE R607C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1809 CN DUPLICATE R607C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1810 CN DUPLICATE R607C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1811 CN DUPLICATE R607C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1812 CN DUPLICATE R607C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1813 CN DUPLICATE R608C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1814 CN DUPLICATE R608C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1815 CN DUPLICATE R608C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1816 CN DUPLICATE R608C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1817 CN DUPLICATE R608C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1818 CN DUPLICATE R609C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1819 CN DUPLICATE R609C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 25000.0 ! 1820 CN DUPLICATE R609C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1821 CN DUPLICATE R609C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1822 CN DUPLICATE R610C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1823 CN DUPLICATE R610C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1824 CN DUPLICATE R610C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1825 CN DUPLICATE R610C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1826 CN DUPLICATE R611C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1827 CN DUPLICATE R611C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1828 CN DUPLICATE R611C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1829 CN DUPLICATE R611C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1830 CN DUPLICATE R611C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1831 CN DUPLICATE R611C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1832 CN DUPLICATE R612C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1833 CN DUPLICATE R612C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1834 CN DUPLICATE R612C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1835 CN DUPLICATE R612C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1836 CN DUPLICATE R612C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1837 CN DUPLICATE R613C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1838 CN DUPLICATE R613C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1839 CN DUPLICATE R613C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 17000.0 ! 1840 CN DUPLICATE R613C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1841 CN DUPLICATE R615C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1842 CN DUPLICATE R615C5H10OOOOH=>R2OH+C4H9COOOH 2.9E+0008 1.000 22000.0 ! 1843 CN DUPLICATE R615C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 1844 CN DUPLICATE R615C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 20000.0 ! 1845 CN DUPLICATE R618C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1846 CN DUPLICATE R618C5H10OOOOH=>R2OH+C4H9COOOH 2.9E+0008 1.000 22000.0 ! 1847 CN DUPLICATE R618C5H10OOOOH=>R2OH+C4H9COOOH 3.0E+0008 1.000 25000.0 ! 1848 CN DUPLICATE R619C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1849 CN DUPLICATE R619C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1850 CN DUPLICATE R619C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1851 CN DUPLICATE R619C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 22000.0 ! 1852 CN DUPLICATE R619C7H14OOOOH=>R2OH+C6H13COOOH 3.0E+0008 1.000 25000.0 ! 1853 CN DUPLICATE R620C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1854 CN DUPLICATE R620C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1855 CN DUPLICATE R620C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1856 CN DUPLICATE R620C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 19000.0 ! 1857 CN DUPLICATE R620C7H14OOOOH=>R2OH+C6H13COOOH 5.1E+0007 1.000 24000.0 ! 1858 CN DUPLICATE R621C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1859 CN DUPLICATE R621C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1860 CN DUPLICATE R621C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1861 CN DUPLICATE R621C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1862 CN DUPLICATE R622C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1863 CN DUPLICATE R622C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1864 CN DUPLICATE R622C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 1865 CN DUPLICATE R622C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 28000.0 ! 1866 CN DUPLICATE R623C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1867 CN DUPLICATE R623C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1868 CN DUPLICATE R623C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1869 CN DUPLICATE R623C7H14OOOOH=>R2OH+C6H13COOOH 3.0E+0008 1.000 25000.0 ! 1870 CN DUPLICATE R625C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1871 CN DUPLICATE R625C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1872 CN DUPLICATE R625C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1873 CN DUPLICATE R625C7H14OOOOH=>R2OH+C6H13COOOH 5.1E+0007 1.000 24000.0 ! 1874 CN DUPLICATE R627C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1875 CN DUPLICATE R627C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1876 CN DUPLICATE R627C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1877 CN DUPLICATE R629C4H8OOOOH=>R2OH+C3H7COOOH 1.0E+0010 1.000 35500.0 ! 1878 CN DUPLICATE R629C4H8OOOOH=>R2OH+C3H7COOOH 3.3E+0009 1.000 30500.0 ! 1879 CN DUPLICATE R630C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1880 CN DUPLICATE R630C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1881 CN DUPLICATE R630C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1882 CN DUPLICATE R630C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1883 CN DUPLICATE R630C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1884 CN DUPLICATE R631C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1885 CN DUPLICATE R631C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1886 CN DUPLICATE R631C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1887 CN DUPLICATE R631C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 18000.0 ! 1888 CN DUPLICATE R632C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1889 CN DUPLICATE R632C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1890 CN DUPLICATE R632C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1891 CN DUPLICATE R632C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 22000.0 ! 1892 CN DUPLICATE R632C7H14OOOOH=>R2OH+C6H13COOOH 3.0E+0008 1.000 25000.0 ! 1893 CN DUPLICATE R633C7H14OOOOH=>R2OH+C6H13COOOH 5.0E+0009 1.000 35500.0 ! 1894 CN DUPLICATE R633C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1895 CN DUPLICATE R633C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1896 CN DUPLICATE R633C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 19000.0 ! 1897 CN DUPLICATE R633C7H14OOOOH=>R2OH+C6H13COOOH 5.1E+0007 1.000 24000.0 ! 1898 CN DUPLICATE R635C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 1899 CN DUPLICATE R635C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1900 CN DUPLICATE R635C7H14OOOOH=>R2OH+C6H13COOOH 4.9E+0007 1.000 17000.0 ! 1901 CN DUPLICATE R635C7H14OOOOH=>R2OH+C6H13COOOH 8.5E+0006 1.000 18000.0 ! 1902 CN DUPLICATE R638C7H14OOOOH=>R2OH+C6H13COOOH 1.0E+0010 1.000 35500.0 ! 1903 CN DUPLICATE R638C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 27500.0 ! 1904 CN DUPLICATE R638C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 1905 CN DUPLICATE R638C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1906 CN DUPLICATE R638C7H14OOOOH=>R2OH+C6H13COOOH 2.5E+0007 1.000 24000.0 ! 1907 CN DUPLICATE R639C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 1908 CN DUPLICATE R639C7H14OOOOH=>R2OH+C6H13COOOH 8.6E+0008 1.000 28000.0 ! 1909 CN DUPLICATE R639C7H14OOOOH=>R2OH+C6H13COOOH 2.9E+0008 1.000 20000.0 ! 1910 CN DUPLICATE R639C7H14OOOOH=>R2OH+C6H13COOOH 9.9E+0007 1.000 22000.0 ! 1911 CN DUPLICATE R639C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0007 1.000 21000.0 ! 1912 CN DUPLICATE R640C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 30500.0 ! 1913 CN DUPLICATE R640C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 29500.0 ! 1914 CN DUPLICATE R640C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 28000.0 ! 1915 CN DUPLICATE R641C5H10OOOOH=>R2OH+C4H9COOOH 1.0E+0010 1.000 35500.0 ! 1916 CN DUPLICATE R641C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 1917 CN DUPLICATE R641C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 23000.0 ! 1918 CN DUPLICATE R642C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 29500.0 ! 1919 CN DUPLICATE R642C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 1920 CN DUPLICATE R642C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 1921 CN DUPLICATE R642C5H10OOOOH=>R2OH+C4H9COOOH 9.9E+0007 1.000 20000.0 ! 1922 CN DUPLICATE R645C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1923 CN DUPLICATE R645C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1924 CN DUPLICATE R645C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1925 CN DUPLICATE R645C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 9.9E+0007 1.000 20000.0 ! 1926 CN DUPLICATE R646C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1927 CN DUPLICATE R646C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 2.9E+0008 1.000 20000.0 ! 1928 CN DUPLICATE R646C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1929 CN DUPLICATE R646C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 23000.0 ! 1930 CN DUPLICATE R647C2H4COOOOOH=>R2OH+C2H3OCOOOH 3.3E+0009 1.000 32500.0 ! 1931 CN R649C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1932 CN DUPLICATE R649C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 8.6E+0008 1.000 28000.0 ! 1933 CN DUPLICATE R649C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1934 CN DUPLICATE R649C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 2.9E+0008 1.000 20000.0 ! 1935 CN DUPLICATE R650C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1936 CN DUPLICATE R650C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1937 CN DUPLICATE R650C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 2.9E+0008 1.000 20000.0 ! 1938 CN DUPLICATE R650C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.5E+0008 1.000 25000.0 ! 1939 CN DUPLICATE R653C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1940 CN DUPLICATE R653C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 8.6E+0008 1.000 28000.0 ! 1941 CN DUPLICATE R653C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1942 CN DUPLICATE R653C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 2.9E+0008 1.000 20000.0 ! 1943 CN DUPLICATE R654C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1944 CN DUPLICATE R654C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 3.3E+0009 1.000 32500.0 ! 1945 CN DUPLICATE R654C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1946 CN DUPLICATE R654C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.5E+0008 1.000 25000.0 ! 1947 CN DUPLICATE R655C2H3CHOOOOOH=>R2OH+CH2COCHOOOH 1.7E+0009 1.000 27500.0 ! 1948 CN DUPLICATE R655C2H3CHOOOOOH=>R2OH+CH2COCHOOOH 2.9E+0008 1.000 20000.0 ! 1949 CN DUPLICATE R658C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1950 CN DUPLICATE R658C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.7E+0009 1.000 27500.0 ! 1951 CN DUPLICATE R658C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 5.7E+0008 1.000 25000.0 ! 1952 CN DUPLICATE R658C4H7CHOOOOOH=>R2OH+C3H6COCHOOOH 1.5E+0008 1.000 25000.0 ! 1953 CN DUPLICATE R659C2H3CHOOOOOH=>R2OH+CH2COCHOOOH 3.3E+0009 1.000 32500.0 ! 1954 CN DUPLICATE R659C2H3CHOOOOOH=>R2OH+CH2COCHOOOH 2.9E+0008 1.000 20000.0 ! 1955 CN DUPLICATE R660C4H8OOOOH=>R2OH+C3H7COOOH 8.6E+0008 1.000 35500.0 ! 1956 CN DUPLICATE R660C4H8OOOOH=>R2OH+C3H7COOOH 1.7E+0009 1.000 27500.0 ! 1957 CN DUPLICATE R660C4H8OOOOH=>R2OH+C3H7COOOH 8.6E+0008 1.000 28000.0 ! 1958 CN DUPLICATE !R661C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 34100.0 ! 1959 CN ! DUPLICATE R661C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7E+0009 1.000 27500.0 ! 1960 CN DUPLICATE R661C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 8.6E+0008 1.000 28000.0 ! 1961 CN DUPLICATE R662C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.0E+0009 1.000 35500.0 ! 1962 CN DUPLICATE R662C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 1963 CN DUPLICATE R662C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 23000.0 ! 1964 CN DUPLICATE !R662C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 23600.0 ! 1965 CN ! DUPLICATE R663C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1966 CN DUPLICATE R663C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1967 CN DUPLICATE R663C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1968 CN DUPLICATE R663C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1969 CN DUPLICATE !R664C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1970 CN ! DUPLICATE R664C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1971 CN DUPLICATE R664C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1972 CN DUPLICATE R664C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1973 CN DUPLICATE R664C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1974 CN DUPLICATE R665C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3E+0009 1.000 32500.0 ! 1975 CN DUPLICATE R665C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 2.9E+0008 1.000 19000.0 ! 1976 CN DUPLICATE !R665C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 23600.0 ! 1977 CN ! DUPLICATE R667C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.0E+0009 1.000 35500.0 ! 1978 CN DUPLICATE R667C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1979 CN DUPLICATE R667C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1980 CN DUPLICATE R667C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1981 CN DUPLICATE R667C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 19000.0 ! 1982 CN DUPLICATE R668C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1983 CN DUPLICATE R668C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1984 CN DUPLICATE R668C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1985 CN DUPLICATE R668C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 1986 CN DUPLICATE R669C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1987 CN DUPLICATE R669C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 1988 CN DUPLICATE !R669C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 1989 CN ! DUPLICATE R669C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 1990 CN DUPLICATE R669C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 1991 CN DUPLICATE R669C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 1992 CN DUPLICATE R670C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 30500.0 ! 1993 CN DUPLICATE !R670C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 1994 CN ! DUPLICATE R670C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 1995 CN DUPLICATE R670C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.9E+0008 1.000 20000.0 ! 1996 CN DUPLICATE R670C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 22000.0 ! 1997 CN DUPLICATE R670C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 2.5E+0007 1.000 24000.0 ! 1998 CN DUPLICATE !R671C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 34100.0 ! 1999 CN ! DUPLICATE R671C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 2000 CN DUPLICATE R671C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 2001 CN DUPLICATE R671C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 4.9E+0007 1.000 17000.0 ! 2002 CN DUPLICATE R671C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0007 1.000 21000.0 ! 2003 CN DUPLICATE R673C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3E+0009 1.000 32500.0 ! 2004 CN DUPLICATE R673C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.7E+0008 1.000 23000.0 ! 2005 CN DUPLICATE !R673C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 23600.0 ! 2006 CN ! DUPLICATE R674C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 2007 CN DUPLICATE R674C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 23000.0 ! 2008 CN DUPLICATE !R674C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 23600.0 ! 2009 CN ! DUPLICATE R674C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 2010 CN DUPLICATE R674C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 2011 CN DUPLICATE R674C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 2012 CN DUPLICATE R675C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 2013 CN DUPLICATE R675C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 2014 CN DUPLICATE R675C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 9.9E+0007 1.000 20000.0 ! 2015 CN DUPLICATE !R675C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 22600.0 ! 2016 CN ! DUPLICATE R678C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 2017 CN DUPLICATE R678C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 2018 CN DUPLICATE R678C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 9.9E+0007 1.000 20000.0 ! 2019 CN DUPLICATE !R678C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 22600.0 ! 2020 CN ! DUPLICATE R679C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 26500.0 ! 2021 CN DUPLICATE !R679C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 2022 CN ! DUPLICATE R679C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 32500.0 ! 2023 CN DUPLICATE R679C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 28000.0 ! 2024 CN DUPLICATE R680C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.0E+0009 1.000 35500.0 ! 2025 CN DUPLICATE R680C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 2026 CN DUPLICATE R680C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 2.9E+0008 1.000 19000.0 ! 2027 CN DUPLICATE !R680C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 23600.0 ! 2028 CN ! DUPLICATE R681C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 2029 CN DUPLICATE R681C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 2030 CN DUPLICATE R681C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 4.9E+0007 1.000 16000.0 ! 2031 CN DUPLICATE !R681C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 22600.0 ! 2032 CN ! DUPLICATE R683C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 2033 CN DUPLICATE !R683C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 2034 CN ! DUPLICATE R683C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 2035 CN DUPLICATE R683C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 2036 CN DUPLICATE !R684C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 26600.0 ! 2037 CN ! DUPLICATE R684C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 8.6E+0008 1.000 28000.0 ! 2038 CN ! DUPLICATE R686C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 2039 CN DUPLICATE !R686C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 23600.0 ! 2040 CN ! DUPLICATE R686C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 2041 CN DUPLICATE R689C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7E+0009 1.000 27500.0 ! 2042 CN DUPLICATE !R689C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 26600.0 ! 2043 CN ! DUPLICATE R689C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 8.6E+0008 1.000 28000.0 ! 2044 CN DUPLICATE R690C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.7E+0009 1.000 27500.0 ! 2045 CN DUPLICATE !R690C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 26600.0 ! 2046 CN ! DUPLICATE R690C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 2047 CN DUPLICATE R690C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 2048 CN DUPLICATE R690C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 2049 CN DUPLICATE R690C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 1.5E+0008 1.000 25000.0 ! 2050 CN DUPLICATE R691C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 2051 CN DUPLICATE R691C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 2.9E+0008 1.000 20000.0 ! 2052 CN DUPLICATE !R691C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 23600.0 ! 2053 CN ! DUPLICATE R691C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 2054 CN DUPLICATE !R694C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 34100.0 ! 2055 CN ! DUPLICATE R694C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 30500.0 ! 2056 CN DUPLICATE R694C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 2057 CN DUPLICATE R694C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 8.6E+0008 1.000 28000.0 ! 2058 CN DUPLICATE R695C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.0E+0009 1.000 35500.0 ! 2059 CN DUPLICATE R695C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 2060 CN DUPLICATE !R695C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 2061 CN ! DUPLICATE R695C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 23000.0 ! 2062 CN DUPLICATE R696C7H14OOOOH=>R2OH+C6H13COOOH 6.7E+0009 1.000 32500.0 ! 2063 CN DUPLICATE R696C7H14OOOOH=>R2OH+C6H13COOOH 1.1E+0009 1.000 25000.0 ! 2064 CN DUPLICATE R696C7H14OOOOH=>R2OH+C6H13COOOH 3.0E+0008 1.000 25000.0 ! 2065 CN DUPLICATE R696C7H14OOOOH=>R2OH+C6H13COOOH 6.7E+0009 1.000 32500.0 ! 2066 CN DUPLICATE R696C7H14OOOOH=>R2OH+C6H13COOOH 1.1E+0009 1.000 25000.0 ! 2067 CN DUPLICATE R696C7H14OOOOH=>R2OH+C6H13COOOH 3.0E+0008 1.000 25000.0 ! 2068 CN DUPLICATE R697C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 29500.0 ! 2069 CN DUPLICATE R697C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 23000.0 ! 2070 CN DUPLICATE R697C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 2071 CN DUPLICATE R697C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 2072 CN DUPLICATE R698C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 29500.0 ! 2073 CN DUPLICATE R698C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 2074 CN DUPLICATE R698C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 2075 CN DUPLICATE R698C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 2076 CN DUPLICATE R699C3H6OOOOH=>R2OH+C2H5COOOH 1.0E+0010 1.000 35500.0 ! 2077 CN R700C4H8OOOOH=>R2OH+C3H7COOOH 1.7E+0009 1.000 28000.0 ! 2078 CN R702C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 2079 CN DUPLICATE R702C5H10OOOOH=>R2OH+C4H9COOOH 3.0E+0008 1.000 25000.0 ! 2080 CN DUPLICATE R705C4H8OOOOH=>R2OH+C3H7COOOH 1.7E+0009 1.000 29500.0 ! 2081 CN DUPLICATE R705C4H8OOOOH=>R2OH+C3H7COOOH 1.7E+0009 1.000 28000.0 ! 2082 CN DUPLICATE R706C7H14OOOOH=>R2OH+C6H13COOOH 3.3E+0009 1.000 32500.0 ! 2083 CN DUPLICATE R706C7H14OOOOH=>R2OH+C6H13COOOH 5.7E+0008 1.000 25000.0 ! 2084 CN DUPLICATE R706C7H14OOOOH=>R2OH+C6H13COOOH 1.5E+0008 1.000 25000.0 ! 2085 CN DUPLICATE R706C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 29500.0 ! 2086 CN DUPLICATE R706C7H14OOOOH=>R2OH+C6H13COOOH 1.7E+0009 1.000 28000.0 ! 2087 CN DUPLICATE R707C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 27500.0 ! 2088 CN DUPLICATE R707C5H10OOOOH=>R2OH+C4H9COOOH 2.9E+0008 1.000 22000.0 ! 2089 CN DUPLICATE R707C5H10OOOOH=>R2OH+C4H9COOOH 3.0E+0008 1.000 25000.0 ! 2090 CN DUPLICATE R710C5H10OOOOH=>R2OH+C4H9COOOH 5.0E+0009 1.000 35500.0 ! 2091 CN DUPLICATE R710C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 30500.0 ! 2092 CN DUPLICATE R710C5H10OOOOH=>R2OH+C4H9COOOH 3.3E+0009 1.000 32500.0 ! 2093 CN DUPLICATE R710C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 2094 CN DUPLICATE R711C5H10OOOOH=>R2OH+C4H9COOOH 5.0E+0009 1.000 35500.0 ! 2095 CN DUPLICATE R711C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 29500.0 ! 2096 CN DUPLICATE R711C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 2097 CN DUPLICATE R711C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 23000.0 ! 2098 CN DUPLICATE R714C2H3CHOOOOOH=>R2OH+CH2COCHOOOH 1.7E+0009 1.000 27500.0 ! 2099 CN DUPLICATE R714C2H3CHOOOOOH=>R2OH+CH2COCHOOOH 3.3E+0009 1.000 30500.0 ! 2100 CN DUPLICATE R715C2H4COOOOOH=>R2OH+C2H3OCOOOH 3.3E+0009 1.000 32500.0 ! 2101 CN DUPLICATE R715C2H4COOOOOH=>R2OH+C2H3OCOOOH 5.7E+0008 1.000 23000.0 ! 2102 CN DUPLICATE R722C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 2103 CN DUPLICATE R722C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 8.6E+0008 1.000 28000.0 ! 2104 CN DUPLICATE R722C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 3.3E+0009 1.000 32500.0 ! 2105 CN DUPLICATE R722C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 5.7E+0008 1.000 25000.0 ! 2106 CN DUPLICATE R722C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 9.9E+0007 1.000 20000.0 ! 2107 CN DUPLICATE !R722C6H11OHOOOOH=>R2OH+C5H10OHCOOOH 0.0E+0000 1.000 22600.0 ! 2108 CN ! DUPLICATE !R725C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 34100.0 ! 2109 CN ! DUPLICATE R725C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 2110 CN DUPLICATE R725C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 2.9E+0008 1.000 20000.0 ! 2111 CN DUPLICATE R725C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 2112 CN DUPLICATE !R726C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 34100.0 ! 2113 CN ! DUPLICATE R726C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 32500.0 ! 2114 CN DUPLICATE R726C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 2115 CN DUPLICATE R726C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 2116 CN DUPLICATE !R730C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 2117 CN ! DUPLICATE R730C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.7E+0008 1.000 25000.0 ! 2118 CN DUPLICATE R730C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 2119 CN DUPLICATE R733C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 2120 CN DUPLICATE !R733C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 2121 CN ! DUPLICATE R733C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 2.9E+0008 1.000 20000.0 ! 2122 CN DUPLICATE R733C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.5E+0008 1.000 25000.0 ! 2123 CN DUPLICATE R737C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 2124 CN DUPLICATE R737C5H10OOOOH=>R2OH+C4H9COOOH 5.7E+0008 1.000 25000.0 ! 2125 CN DUPLICATE R737C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 2126 CN DUPLICATE R740C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 29500.0 ! 2127 CN DUPLICATE R740C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 2128 CN DUPLICATE R740C5H10OOOOH=>R2OH+C4H9COOOH 2.9E+0008 1.000 20000.0 ! 2129 CN DUPLICATE R740C5H10OOOOH=>R2OH+C4H9COOOH 1.5E+0008 1.000 25000.0 ! 2130 CN DUPLICATE R741C2H4COOOOOH=>R2OH+C2H3OCOOOH 5.0E+0009 1.000 35500.0 ! 2131 CN R742C2H4COOOOOH=>R2OH+C2H3OCOOOH 1.7E+0009 1.000 27500.0 ! 2132 CN DUPLICATE R742C2H4COOOOOH=>R2OH+C2H3OCOOOH 8.6E+0008 1.000 28000.0 ! 2133 CN DUPLICATE R743C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.0E+0009 1.000 35500.0 ! 2134 CN DUPLICATE R743C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7E+0009 1.000 26500.0 ! 2135 CN DUPLICATE !R743C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 0.0E+0000 1.000 26600.0 ! 2136 CN ! DUPLICATE R744C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 3.3E+0009 1.000 30500.0 ! 2137 CN DUPLICATE !R744C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 2138 CN ! DUPLICATE R744C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 2139 CN DUPLICATE R744C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 8.6E+0008 1.000 28000.0 ! 2140 CN DUPLICATE R745C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.0E+0009 1.000 35500.0 ! 2141 CN DUPLICATE !R745C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 26600.0 ! 2142 CN ! DUPLICATE R745C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 8.6E+0008 1.000 28000.0 ! 2143 CN DUPLICATE !R746C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 0.0E+0000 1.000 34100.0 ! 2144 CN ! DUPLICATE R746C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 5.0E+0009 1.000 35500.0 ! 2145 CN DUPLICATE R746C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 1.7E+0009 1.000 27500.0 ! 2146 CN DUPLICATE R746C4H7OHOOOOH=>R2OH+C3H6OHCOOOH 8.6E+0008 1.000 28000.0 ! 2147 CN DUPLICATE R747C5H10OOOOH=>R2OH+C4H9COOOH 5.0E+0009 1.000 35500.0 ! 2148 CN DUPLICATE R747C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 28000.0 ! 2149 CN DUPLICATE R748C5H10OOOOH=>R2OH+C4H9COOOH 1.0E+0010 1.000 35500.0 ! 2150 CN DUPLICATE R748C5H10OOOOH=>R2OH+C4H9COOOH 1.7E+0009 1.000 27500.0 ! 2151 CN DUPLICATE R748C5H10OOOOH=>R2OH+C4H9COOOH 8.6E+0008 1.000 28000.0 ! 2152 CN DUPLICATE ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 2153 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2154 CW R21C6H11Z=>R37C4H7Z+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2155 CW !R22C6H11X=>R11C2H5+C4H6Z2 6.5E+0012 0.000 35900.0 ! DE 2156 CN !Exgas rule R22C6H11X=>R11C2H5+C4H6Z2 1.3E+0013 0.000 35900.0 ! DE 2156 CN R23C6H11Z=>R10C2H3V+C4H8Y 2.0E+0013 0.000 35500.0 ! DE 2157 CN R23C6H11Z=>R4CH3+C5H8Z2 2.0E+0013 0.000 31000.0 ! DE 2158 CN R24C6H11Z=>R42C3H5Y+C3H6Y 3.3E+0013 0.000 22500.0 ! DE 2159 CN R25C6H13=>R19C3H7+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2160 CW R26C6H13=>R20C4H9+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2161 CW !Commented for the test of the forward Para from Kappler Z. Phys. Chem. 225 (2011) 1271–1291 !R27C6H12OH=>R2OH+C6H12Z-1 2.0E+0013 0.000 26000.0 ! DE 2162 CN R27C6H12OH=>R19C3H7+C3H5OHZ 2.0E+0013 0.000 28700.0 ! DE 2163 CW !Commented for the test of the forward Para from Kappler Z. Phys. Chem. 225 (2011) 1271–1291 !R28C6H12OH=>R2OH+C6H12Z-1 2.0E+0013 0.000 26000.0 ! DE 2164 CN R29C5H11=>R19C3H7+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2165 CW R30C7H15=>R19C3H7+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2166 CW R30C7H15=>R4CH3+C6H12Z-1 2.0E+0013 0.000 31000.0 ! DE 2167 CN R31C7H15=>R20C4H9+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2168 CW R31C7H15=>R4CH3+C6H12Z-1 2.0E+0013 0.000 31000.0 ! DE 2169 CN R35C6H11V=>R19C3H7+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 2170 CN R36C6H11V=>R20C4H9+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2171 CN R37C4H7Z=>R10C2H3V+C2H4Z 2.0E+0013 0.000 35500.0 ! DE 2172 CN R45C6H13=>R11C2H5+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2173 CW R45C6H13=>R4CH3+C5H10Z 2.0E+0013 0.000 31000.0 ! DE 2174 CN R47C6H12OH=>R109C3H6OH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2175 CW R48C6H12OH=>R112C4H8OH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2176 CW R50C6H12OH=>R4CH3+C5H9OHZ 2.0E+0013 0.000 31000.0 ! DE 2177 CN R51C6H12OH=>R120C3H6OH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2178 CW R52C6H12OH=>R123C4H8OH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2179 CW R54C5H11=>R11C2H5+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2180 CW R56C7H15=>R20C4H9+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2181 CW R57C7H15=>R29C5H11+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2182 CW R59C7H15=>R144C3H7+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2183 R59C7H15=>R4CH3+C6H12Z 2.0E+0013 0.000 31000.0 ! DE 2184 CN R60C7H15=>R147C4H9+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2185 CW R61C7H15=>R150C5H11+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2186 CW R62C3H6OOH=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 2187 CR R64C4H8OOH=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 2188 CR R64C4H8OOH=>R4CH3+C3H5OOHZ-1 2.0E+0013 0.000 31000.0 ! DE 2189 CN R66C4H8OOH=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2190 CW R67C6H10OOHZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 2191 CR R67C6H10OOHZ=>R42C3H5Y+C3H5OOHZ-1 3.3E+0013 0.000 22500.0 ! DE 2192 CN R68C6H10OOHZ=>R10C2H3V+C4H7OOHZ 2.0E+0013 0.000 35500.0 ! DE 2193 CN !R69C6H10OOHX=>R16C2H4OOH+C4H6Z2 6.5E+0012 0.000 35900.0 ! DE 2194 CN !Exgas rule R69C6H10OOHX=>R16C2H4OOH+C4H6Z2 1.3E+0013 0.000 35900.0 R70C6H10OOHV=>R63C3H6OOH+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 2195 CN R71C4H9CO=>R19C3H7+CH2COZ 2.0E+0013 0.000 28700.0 ! DE 2196 CW R73C4H7V=>R11C2H5+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2197 CN R74C6H10OOHV=>R3OOH+C6H10Z2 8.5E+0012 0.000 28000.0 ! DE 2198 CN R74C6H10OOHV=>R19C3H7+C3H3OOHZ2 2.0E+0013 0.000 31000.0 ! DE 2199 CN R75C6H10OOHV=>R156C4H8OOH+C2H2T 2.0E+0013 0.000 31000.0 ! DE 2200 CN R76C6H10OOHZ=>R3OOH+C6H10Z213 8.5E+0012 0.000 26000.0 ! DE 2201 CR R76C6H10OOHZ=>R10C2H3V+C4H7OOHZ 2.0E+0013 0.000 35500.0 ! DE 2202 CN R76C6H10OOHZ=>R4CH3+C5H7OOHZ2 2.0E+0013 0.000 31000.0 ! DE 2203 CN R77C6H10OOHZ=>R173C3H4OOHX+C3H6Y 3.3E+0013 0.000 22500.0 ! DE 2204 CN R78C6H10OOHZ=>R176C4H6OOHZ+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2205 CW R79C6H10OOHV=>R3OOH+C6H10Z2 8.5E+0012 0.000 28000.0 ! DE 2206 CN R79C6H10OOHV=>R19C3H7+C3H3OOHT 2.0E+0013 0.000 33000.0 ! DE 2207 CN R80C6H10OOHV=>R11C2H5+C4H5OOHZ2 2.0E+0013 0.000 31000.0 ! DE 2208 CN R81C6H10OOHZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 2209 CR R81C6H10OOHZ=>R42C3H5Y+C3H5OOHZ 3.3E+0013 0.000 22500.0 ! DE 2210 CN R82C6H10OOHZ=>R182C4H6OOHZ+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2211 R83C6H10OOHX=>R3OOH+C6H10Z213 4.3E+0012 0.000 33200.0 ! DE 2212 CN !R83C6H10OOHX=>R11C2H5+C4H5OOHZ2 6.5E+0012 0.000 35900.0 ! DE 2213 CN !Exgas rule R83C6H10OOHX=>R11C2H5+C4H5OOHZ2 1.3E+0013 0.000 35900.0 R84C6H10OOHV=>R185C3H6OOH+C3H4Z2 2.0E+0013 0.000 30000.0 ! DE 2214 CN R85C6H10OOHV=>R188C4H8OOH+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2215 CN R86C6H10OOHZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 2216 CR R87C6H10OOHZ=>R3OOH+C6H10Z2 8.5E+0012 0.000 26000.0 ! DE 2217 CR R87C6H10OOHZ=>R10C2H3V+C4H7OOHZ-1 2.0E+0013 0.000 35500.0 ! DE 2218 CN R87C6H10OOHZ=>R4CH3+C5H7OOHZ2 2.0E+0013 0.000 31000.0 ! DE 2219 CN R89C6H10OOHV=>R194C3H6OOH+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 2220 CN R90C6H10OOHV=>R196C4H8OOH+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2221 CN R92C6H12OOH=>R3OOH+C6H12Z-1 8.5E+0012 0.000 26000.0 ! DE 2222 CR R93C6H12OOH=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 2223 CR R93C6H12OOH=>R11C2H5+C4H7OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2224 CW R93C6H12OOH=>R4CH3+C5H9OOHZ 2.0E+0013 0.000 31000.0 ! DE 2225 CN R94C6H12OOH=>R4CH3+C5H9OOHZ 2.0E+0013 0.000 31000.0 ! DE 2226 CN R95C6H12OOH=>R194C3H6OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2227 CW R96C6H12OOH=>R196C4H8OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2228 CW R97C6H12OOH=>R3OOH+C6H12Z-1 8.5E+0012 0.000 26000.0 ! DE 2229 CR R97C6H12OOH=>R19C3H7+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2230 CW R98C6H12OOH=>R11C2H5+C4H7OOHZ 2.0E+0013 0.000 28700.0 ! DE 2231 CW R99C6H12OOH=>R16C2H4OOH+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2232 CW R99C6H12OOH=>R4CH3+C5H9OOHZ 2.0E+0013 0.000 31000.0 ! DE 2233 CN R100C6H12OOH=>R63C3H6OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2234 CW R102C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2235 CR R103C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2236 CR R103C6H11OHOOH=>R6CH2OH+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2237 CW R103C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2238 CW R104C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2239 CN R105C6H11OHOOH=>R221C3H5OHOOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2240 CW R106C6H11OHOOH=>R223C4H7OHOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2241 CW R109C3H6OH=>R6CH2OH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2242 CW R111C6H12OH=>R6CH2OH+C5H10Z 2.0E+0013 0.000 28700.0 ! DE 2243 CW R111C6H12OH=>R11C2H5+C4H7OHZ 2.0E+0013 0.000 28700.0 ! DE 2244 CW R113C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2245 CR R113C6H11OHOOH=>R19C3H7+C3H4OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2246 CW R114C6H11OHOOH=>R2OH+C6H11OOHZ-2 2.0E+0013 0.000 26000.0 ! DE 2247 CN R114C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2248 CW R115C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2249 CN R116C6H11OHOOH=>R245C3H5OHOOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2250 CW !R119C6H12OH=>R19C3H7+C3H5OHY 2.0E+0013 0.000 28700.0 ! DE 2251 CW R119C6H12OH=>R19C3H7+C2H6CO 2.0E+0013 0.000 28700.0 ! DE 2251 CW !R120C3H6OH=>R2OH+C3H6Y 2.0E+0013 0.000 26000.0 ! DE 2252 CN !OH addition Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 R2OH+C3H6Y<=>R120C3H6OH 1.3E+0059 -14.17 23079.0 ! DE 2252 CN PLOG/ 0.0013 1.540E+078 -20.700 32402.0/ PLOG/ 0.0100 1.820E+077 -20.000 33874.0/ PLOG/ 0.0130 7.080E+075 -19.580 32874.0/ PLOG/ 0.0250 2.450E+073 -18.790 31361.0/ PLOG/ 0.1000 6.900E+067 -17.010 27909.0/ PLOG/ 0.1315 4.820E+066 -16.640 27162.0/ PLOG/ 1.0000 1.300E+059 -14.170 23079.0/ PLOG/ 10.0000 5.030E+053 -12.230 22976.0/ PLOG/ 100.0000 9.570E+047 -10.230 23772.0/ DUPLICATE R2OH+C3H6Y<=>R120C3H6OH 1.03E+0050 -12.04 11493.0 ! DE 2252 CN PLOG/ 0.0013 4.280E+059 -15.840 11594.0/ PLOG/ 0.0100 4.850E+059 -15.510 12898.0/ PLOG/ 0.0130 1.860E+059 -15.340 12913.0/ PLOG/ 0.0250 1.770E+058 -14.930 12936.0/ PLOG/ 0.1000 9.000E+055 -14.040 12945.0/ PLOG/ 0.1315 2.660E+055 -13.850 12887.0/ PLOG/ 1.0000 1.030E+050 -12.040 11493.0/ PLOG/ 10.0000 4.280E+041 -9.350 8921.0/ PLOG/ 100.0000 1.530E+032 -6.310 6088.0/ DUPLICATE R122C6H12OH=>R2OH+C6H12Z 2.0E+0013 0.000 26000.0 ! DE 2253 CN R122C6H12OH=>R4CH3+C5H9OHZ 2.0E+0013 0.000 31000.0 ! DE 2254 CN R122C6H12OH=>R11C2H5+C4H7OHZ 2.0E+0013 0.000 28700.0 ! DE 2255 CW R124C5H10OOH=>R3OOH+C5H10Z 8.5E+0012 0.000 26000.0 ! DE 2256 CR R124C5H10OOH=>R11C2H5+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2257 CW R125C5H10OOH=>R4CH3+C4H7OOHZ 2.0E+0013 0.000 31000.0 ! DE 2258 CN R126C5H10OOH=>R16C2H4OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2259 CW R127C5H10OOH=>R63C3H6OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2260 CW R129C7H14OOH=>R20C4H9+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2261 CW R129C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2262 CR R130C7H14OOH=>R268C5H10OOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2263 R131C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2264 CW ! DUPLICATE R131C7H14OOH=>R11C2H5+C5H9OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2265 CW ! DUPLICATE R131C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2266 CR R132C7H14OOH=>R185C3H6OOH+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2267 R132C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2268 CN C6H11OOHZ-3 R133C7H14OOH=>R188C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2269 CW R134C7H14OOH=>R281C5H10OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2270 CW R137C7H15=>R11C2H5+C5H10Z 4.0E+0013 0.000 28700.0 ! DE 2271 CW R138C7H14OOH=>R19C3H7+C4H7OOHY 2.0E+0013 0.000 28700.0 ! DE 2272 CW R138C7H14OOH=>R3OOH+C7H14Y 8.5E+0012 0.000 26000.0 ! DE 2273 CR R139C7H14OOH=>R20C4H9+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2274 CW R140C7H14OOH=>R4CH3+C6H11OOHZ-2 2.0E+0013 0.000 31000.0 ! DE 2275 CN R140C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2276 CW R141C7H14OOH=>R62C3H6OOH+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2277 R141C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2278 CN C6H11OOHZ-4 R142C7H14OOH=>R299C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2279 CW R146C7H15=>R19C3H7+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2280 CW R147C4H9=>R4CH3+C3H6Y 4.0E+0013 0.000 31000.0 ! DE 2281 CN R149C7H15=>R4CH3+C6H12Z 4.0E+0013 0.000 31000.0 ! DE 2282 CN R149C7H15=>R11C2H5+C5H10Y 2.0E+0013 0.000 28700.0 ! DE 2283 CW R150C5H11=>R144C3H7+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2284 R156C4H8OOH=>R2OH+C3H7CHO 1.0E+0009 0.000 7500.0 ! DE 2285 CW R158C6H10OOHV=>R66C4H8OOH+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2286 CN R162C6H10OOHZ=>R2OH+C5H9CHOZ 1.0E+0009 0.000 7500.0 ! DE 2287 CW R163C4H8COOOH=>R63C3H6OOH+CH2COZ 2.0E+0013 0.000 28700.0 ! DE 2288 CW R165C4H8CHO=>R13CH2CHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2289 CW R166C4H8CHO=>R332C2H4CHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2290 CW R167C4H6OOHX=>R3OOH+C4H6Z2 4.3E+0012 0.000 33200.0 ! DE 2291 CN R169C4H6OOHV=>R16C2H4OOH+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2292 CN R170C4H8COOOH=>R3OOH+C4H8COZ 8.5E+0012 0.000 26000.0 ! DE 2293 CR R173C3H4OOHX=>R2OH+C2H3CHOZ 5.0E+0008 0.000 14700.0 ! DE 2294 CN !R175C6H10OOHX=>R11C2H5+C4H5OOHZ2 6.5E+0012 0.000 35900.0 ! DE 2295 CN !Exgas rule R175C6H10OOHX=>R11C2H5+C4H5OOHZ2 1.3E+0013 0.000 35900.0 R175C6H10OOHX=>R2OH+C5H10COZ 5.0E+0008 0.000 14700.0 ! DE 2296 CN R176C4H6OOHZ=>R3OOH+C4H6Z2 8.5E+0012 0.000 26000.0 ! DE 2297 CR R177C6H10OOHZ=>R198C3H4OOHV+C3H6Y 2.0E+0013 0.000 35500.0 ! DE 2298 CN R178C6H10OOHZ=>R167C4H6OOHX+C2H4Z 3.3E+0013 0.000 22500.0 ! DE 2299 CN R182C4H6OOHZ=>R2OH+C3H5CHOZ 1.0E+0009 0.000 7500.0 ! DE 2300 CW R185C3H6OOH=>R2OH+C2H5CHO 1.0E+0009 0.000 7500.0 ! DE 2301 CW R186C4H8COOOH=>R185C3H6OOH+CH2COZ 2.0E+0013 0.000 27700.0 ! DE 2302 R187C6H10OOHZ=>R4CH3+C5H7OOHZ2 2.0E+0013 0.000 31000.0 ! DE 2303 CN R187C6H10OOHZ=>R10C2H3V+C4H7OOHY 2.0E+0013 0.000 35500.0 ! DE 2304 CN R187C6H10OOHZ=>R2OH+C5H10COZ 1.0E+0009 0.000 7500.0 ! DE 2305 CW R188C4H8OOH=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 2306 CR R193C6H10OOHZ=>R2OH+C5H10COZ 1.0E+0009 0.000 7500.0 ! DE 2307 CW R193C6H10OOHZ=>R42C3H5Y+C3H5OOHY 3.3E+0013 0.000 22500.0 ! DE 2308 CN R194C3H6OOH=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 2309 CR R195C4H8COOOH=>R194C3H6OOH+CH2COZ 2.0E+0013 0.000 28700.0 ! DE 2310 CW R197C3H4OOHV=>R3OOH+C3H4Z2 8.5E+0012 0.000 28000.0 ! DE 2311 CN R203C6H12OOH=>R2OH+C5H12CO 1.0E+0009 0.000 7500.0 ! DE 2312 CW R203C6H12OOH=>R19C3H7+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2313 CW R206C6H12OOH=>R66C4H8OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2314 CW R209C6H12OOH=>R2OH+C5H11CHO 1.0E+0009 0.000 7500.0 ! DE 2315 CW R211C6H12OOH=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 2316 CR R211C6H12OOH=>R19C3H7+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2317 CW R212C6H12OOH=>R156C4H8OOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2318 R213C6H12OOH=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 2319 CR R213C6H12OOH=>R11C2H5+C4H7OOHZ 2.0E+0013 0.000 28700.0 ! DE 2320 CW R213C6H12OOH=>R4CH3+C5H9OOHZ-1 2.0E+0013 0.000 31000.0 ! DE 2321 CN R214C6H12OOH=>R185C3H6OOH+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2322 R215C6H12OOH=>R188C4H8OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2323 CW R220C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2324 CN R220C6H11OHOOH=>R19C3H7+C3H4OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2325 CW R220C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2326 CW R221C3H5OHOOH=>R3OOH+C3H5OHZ 8.5E+0012 0.000 26000.0 ! DE 2327 CR R224C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2328 CR R225C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2329 CR R225C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2330 CN R226C6H11OHOOH=>R6CH2OH+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2331 CW R227C6H11OHOOH=>R194C3H6OOH+C3H5OHZ 2.0E+0013 0.000 28700.0 ! DE 2332 CW R227C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2333 CN R230C6H12OH=>R4CH3+C5H9OHZ 2.0E+0013 0.000 31000.0 ! DE 2334 CN R232C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2335 CR R232C6H11OHOOH=>R109C3H6OH+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2336 CW R234C6H11OHOOH=>R6CH2OH+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2337 CW R234C6H11OHOOH=>R16C2H4OOH+C4H7OHZ 2.0E+0013 0.000 28700.0 ! DE 2338 CW R235C6H11OHOOH=>R63C3H6OOH+C3H5OHZ 2.0E+0013 0.000 28700.0 ! DE 2339 CW R235C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2340 CN R240C6H11OHOOH=>R407C4H7OHOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2341 CW R243C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2342 CN R243C6H11OHOOH=>R2OH+C5H10OHCHO 1.0E+0009 0.000 7500.0 ! DE 2343 CW R245C3H5OHOOH=>R2OH+C3H5OOHZ-1 2.0E+0013 0.000 26000.0 ! DE 2344 CN R246C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2345 CR R246C6H11OHOOH=>R120C3H6OH+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2346 CW R247C6H11OHOOH=>R412C4H7OHOOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2347 R248C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2348 CR R248C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2349 CN R248C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2350 CW R248C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2351 CN !R249C6H11OHOOH=>R185C3H6OOH+C3H5OHY 2.0E+0013 0.000 27700.0 ! DE 2352 R249C6H11OHOOH=>R185C3H6OOH+C2H6CO 2.0E+0013 0.000 27700.0 ! DE 2352 R250C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2353 CN R251C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2354 CR R252C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2355 CR R252C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2356 CN R253C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2357 CN R253C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2358 CN !R254C6H11OHOOH=>R194C3H6OOH+C3H5OHY 2.0E+0013 0.000 28700.0 ! DE 2359 CW R254C6H11OHOOH=>R194C3H6OOH+C2H6CO 2.0E+0013 0.000 28700.0 ! DE 2359 CW R255C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2360 CN R258C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2361 CR R258C6H11OHOOH=>R120C3H6OH+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2362 CW R260C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2363 CN R260C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2364 CN R260C6H11OHOOH=>R16C2H4OOH+C4H7OHZ 2.0E+0013 0.000 28700.0 ! DE 2365 CW !R261C6H11OHOOH=>R63C3H6OOH+C3H5OHY 2.0E+0013 0.000 28700.0 ! DE 2366 CW R261C6H11OHOOH=>R63C3H6OOH+C2H6CO 2.0E+0013 0.000 28700.0 ! DE 2366 CW !R264C4H8OH=>R2OH+C4H8Y 2.0E+0013 0.000 26000.0 ! DE 2367 CN !OH addition Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 R2OH+C4H8Y<=>R264C4H8OH 1.3E+0059 -14.17 23079.0 ! DE 2367 CN PLOG/ 0.0013 1.540E+078 -20.700 32402.0/ PLOG/ 0.0100 1.820E+077 -20.000 33874.0/ PLOG/ 0.0130 7.080E+075 -19.580 32874.0/ PLOG/ 0.0250 2.450E+073 -18.790 31361.0/ PLOG/ 0.1000 6.900E+067 -17.010 27909.0/ PLOG/ 0.1315 4.820E+066 -16.640 27162.0/ PLOG/ 1.0000 1.300E+059 -14.170 23079.0/ PLOG/ 10.0000 5.030E+053 -12.230 22976.0/ PLOG/ 100.0000 9.570E+047 -10.230 23772.0/ DUPLICATE R2OH+C4H8Y<=>R264C4H8OH 1.03E+0050 -12.04 11493.0 ! DE 2367 CN PLOG/ 0.0013 4.280E+059 -15.840 11594.0/ PLOG/ 0.0100 4.850E+059 -15.510 12898.0/ PLOG/ 0.0130 1.860E+059 -15.340 12913.0/ PLOG/ 0.0250 1.770E+058 -14.930 12936.0/ PLOG/ 0.1000 9.000E+055 -14.040 12945.0/ PLOG/ 0.1315 2.660E+055 -13.850 12887.0/ PLOG/ 1.0000 1.030E+050 -12.040 11493.0/ PLOG/ 10.0000 4.280E+041 -9.350 8921.0/ PLOG/ 100.0000 1.530E+032 -6.310 6088.0/ DUPLICATE R268C5H10OOH=>R2OH+C4H9CHO 1.0E+0009 0.000 7500.0 ! DE 2368 CW R270C5H10OOH=>R3OOH+C5H10Z 8.5E+0012 0.000 26000.0 ! DE 2369 CR R271C5H10OOH=>R4CH3+C4H7OOHZ 2.0E+0013 0.000 31000.0 ! DE 2370 CN ! DUPLICATE R271C5H10OOH=>R4CH3+C4H7OOHZ-1 2.0E+0013 0.000 31000.0 ! DE 2371 CN ! DUPLICATE R271C5H10OOH=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 2372 CR R273C5H10OOH=>R194C3H6OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2373 CW R279C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2374 CN R279C7H14OOH=>R19C3H7+C4H7OOHY 2.0E+0013 0.000 28700.0 ! DE 2375 CW R279C7H14OOH=>R2OH+C6H14CO 1.0E+0009 0.000 7500.0 ! DE 2376 CW R281C5H10OOH=>R185C3H6OOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2377 R282C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2378 CR R283C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2379 CN R283C7H14OOH=>R19C3H7+C4H7OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2380 CW R283C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2381 CR R284C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2382 CW R285C7H14OOH=>R194C3H6OOH+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2383 CW R285C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2384 CN R286C7H14OOH=>R196C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2385 CW R287C7H14OOH=>R20C4H9+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2386 CW R287C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2387 CR R288C7H14OOH=>R19C3H7+C4H7OOHZ 2.0E+0013 0.000 28700.0 ! DE 2388 CW R289C7H14OOH=>R16C2H4OOH+C5H10Z 2.0E+0013 0.000 28700.0 ! DE 2389 CW R289C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2390 CW R290C7H14OOH=>R63C3H6OOH+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2391 CW R290C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2392 CN R293C7H14OOH=>R472C5H10OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2393 CW R297C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2394 CN R297C7H14OOH=>R20C4H9+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2395 CW R297C7H14OOH=>R2OH+C6H13CHO 1.0E+0009 0.000 7500.0 ! DE 2396 CW R299C4H8OOH=>R4CH3+C3H5OOHZ-1 2.0E+0013 0.000 31000.0 ! DE 2397 CN R300C7H14OOH=>R147C4H9+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2398 CW R300C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2399 CR R301C7H14OOH=>R477C5H10OOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2400 R302C7H14OOH=>R4CH3+C6H11OOHZ 4.0E+0013 0.000 31000.0 ! DE 2401 CN R302C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2402 CW R302C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2403 CR R303C7H14OOH=>R185C3H6OOH+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2404 R304C7H14OOH=>R188C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2405 CW R304C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2406 CN R306C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2407 CR R307C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2408 CN R307C7H14OOH=>R144C3H7+C4H7OOHZ-1 2.0E+0013 0.000 27700.0 ! DE 2409 R307C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2410 CR R308C7H14OOH=>R4CH3+C6H11OOHZ 4.0E+0013 0.000 31000.0 ! DE 2411 CN R309C7H14OOH=>R194C3H6OOH+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2412 CW R310C7H14OOH=>R196C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2413 CW R310C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2414 CN R313C7H14OOH=>R147C4H9+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2415 CW R313C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2416 CR R314C7H14OOH=>R144C3H7+C4H7OOHZ 2.0E+0013 0.000 27700.0 ! DE 2417 R315C7H14OOH=>R4CH3+C6H11OOHZ 4.0E+0013 0.000 31000.0 ! DE 2418 CN R315C7H14OOH=>R16C2H4OOH+C5H10Y 2.0E+0013 0.000 28700.0 ! DE 2419 CW R316C7H14OOH=>R63C3H6OOH+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2420 CW R319C5H11=>R11C2H5+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2421 CW R319C5H11=>R4CH3+C4H8Y 2.0E+0013 0.000 31000.0 ! DE 2422 CN R323C4H7CHOOOH=>R13CH2CHO+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2423 CW R323C4H7CHOOOH=>R3OOH+C4H7CHOZ 8.5E+0012 0.000 26000.0 ! DE 2424 CR R324C4H7CHOOOH=>R2OH+C3H6CHO2 1.0E+0009 0.000 7500.0 ! DE 2425 CW R326C4H8COOOH=>R11C2H5+C2H3COOOHZ 2.0E+0013 0.000 28700.0 ! DE 2426 CW R326C4H8COOOH=>R3OOH+C4H8COZ 8.5E+0012 0.000 26000.0 ! DE 2427 CR R327C4H8COOOH=>R4CH3+C3H5COOOHZ 2.0E+0013 0.000 31000.0 ! DE 2428 CN R329C4H8COOOH=>R517C2H4COOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2429 CW R331C4H8CHO=>R11C2H5+C2H3CHOZ 2.0E+0013 0.000 28700.0 ! DE 2430 CW R332C2H4CHO=>R5CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2431 R338C4H7CHOOOH=>R525C2H3CHOOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2432 CW R352C4H7CHOOOH=>R13CH2CHO+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2433 CW R352C4H7CHOOOH=>R3OOH+C4H7CHOZ 8.5E+0012 0.000 26000.0 ! DE 2434 CR R353C4H7CHOOOH=>R532C2H3CHOOOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2435 R360C4H7CHOOOH=>R13CH2CHO+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2436 CW R360C4H7CHOOOH=>R2OH+C3H7COCHO 1.0E+0009 0.000 7500.0 ! DE 2437 CW R361C4H7CHOOOH=>R3OOH+C4H7CHOZ 8.5E+0012 0.000 26000.0 ! DE 2438 CR R371C6H12OOH=>R4CH3+C5H9OOHZ 2.0E+0013 0.000 31000.0 ! DE 2439 CN R371C6H12OOH=>R2OH+C5H12CO 1.0E+0009 0.000 7500.0 ! DE 2440 CW R371C6H12OOH=>R11C2H5+C4H7OOHY 2.0E+0013 0.000 28700.0 ! DE 2441 CW R377C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2442 CR R382C6H11OHOOH=>R109C3H6OH+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2443 CW R382C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2444 CW R384C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2445 CR R384C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2446 CN R384C6H11OHOOH=>R19C3H7+C3H4OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2447 CW R385C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2448 CW R386C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2449 CN R387C6H11OHOOH=>R550C3H5OHOOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2450 CW R389C3H5OHOOH=>R3OOH+C3H5OHZ 8.5E+0012 0.000 26000.0 ! DE 2451 CR R389C3H5OHOOH=>R2OH+C3H5OOHZ-1 2.0E+0013 0.000 26000.0 ! DE 2452 CN R395C6H11OHOOH=>R2OH+C5H10OHCHO 1.0E+0009 0.000 7500.0 ! DE 2453 CW R397C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2454 CR R397C6H11OHOOH=>R2OH+C6H11OOHZ-1 2.0E+0013 0.000 26000.0 ! DE 2455 CN R397C6H11OHOOH=>R19C3H7+C3H4OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2456 CW R399C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2457 CR R399C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2458 CN R400C6H11OHOOH=>R564C3H5OHOOH+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2459 R401C6H11OHOOH=>R567C4H7OHOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2460 CW R402C4H7OHOOH=>R6CH2OH+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2461 CW R402C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2462 CR R403C4H7OHOOH=>R2OH+C4H7OOHZ 2.0E+0013 0.000 26000.0 ! DE 2463 CN R412C4H7OHOOH=>R2OH+C3H6OHCHO 1.0E+0009 0.000 7500.0 ! DE 2464 CW R416C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2465 CN R416C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2466 CW R421C6H11OHOOH=>R120C3H6OH+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2467 CW R421C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2468 CW R423C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2469 CR R423C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2470 CN R424C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2471 CR R424C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2472 CN R424C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2473 CW R424C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2474 CN R425C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2475 CN R426C6H11OHOOH=>R584C3H5OHOOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2476 CW R427C6H11OHOOH=>R586C4H7OHOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2477 CW !R428C3H5OHOOH=>R3OOH+C3H5OHY 8.5E+0012 0.000 26000.0 ! DE 2478 CR R428C3H5OHOOH=>R3OOH+C2H6CO 8.5E+0012 0.000 26000.0 ! DE 2478 CR R430C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2479 CN R433C6H11OHOOH=>R2OH+C5H10OHCHO 1.0E+0009 0.000 7500.0 ! DE 2480 CW R435C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2481 CR R435C6H11OHOOH=>R19C3H7+C3H4OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2482 CW R436C6H11OHOOH=>R2OH+C6H11OOHZ-1 2.0E+0013 0.000 26000.0 ! DE 2483 CN R437C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2484 CR R437C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2485 CN R438C6H11OHOOH=>R594C3H5OHOOH+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2486 R439C6H11OHOOH=>R597C4H7OHOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2487 CW R440C4H7OHOOH=>R2OH+C4H7OOHZ-2 2.0E+0013 0.000 26000.0 ! DE 2488 CN R440C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2489 CR R440C4H7OHOOH=>R4CH3+C3H4OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2490 CN R442C4H7OHOOH=>R2OH+C4H7OOHZ 2.0E+0013 0.000 26000.0 ! DE 2491 CN R449C5H10OOH=>R11C2H5+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2492 CW R449C5H10OOH=>R2OH+C4H10CO 1.0E+0009 0.000 7500.0 ! DE 2493 CW R453C5H10OOH=>R11C2H5+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2494 CW R453C5H10OOH=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 2495 CR R455C7H14OOH=>R273C5H10OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2496 CW R459C7H14OOH=>R20C4H9+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2497 CW R459C7H14OOH=>R2OH+C6H14CO 1.0E+0009 0.000 7500.0 ! DE 2498 CW R462C7H14OOH=>R66C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2499 CW R463C7H14OOH=>R127C5H10OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2500 CW R466C7H14OOH=>R2OH+C6H13CHO 1.0E+0009 0.000 7500.0 ! DE 2501 CW R468C7H14OOH=>R4CH3+C6H11OOHZ-1 2.0E+0013 0.000 31000.0 ! DE 2502 CN R468C7H14OOH=>R19C3H7+C4H7OOHZ 2.0E+0013 0.000 28700.0 ! DE 2503 CW R468C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2504 CR R469C7H14OOH=>R156C4H8OOH+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2505 R470C7H14OOH=>R270C5H10OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2506 CW R472C5H10OOH=>R62C3H6OOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2507 R477C5H10OOH=>R2OH+C4H9CHO 1.0E+0009 0.000 7500.0 ! DE 2508 CW R481C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2509 CN R481C7H14OOH=>R144C3H7+C4H7OOHY 2.0E+0013 0.000 27700.0 ! DE 2510 R481C7H14OOH=>R2OH+C6H14CO 1.0E+0009 0.000 7500.0 ! DE 2511 CW R486C7H14OOH=>R147C4H9+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2512 CW R486C7H14OOH=>R2OH+C6H14CO 1.0E+0009 0.000 7500.0 ! DE 2513 CW R488C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2514 CN R488C7H14OOH=>R3OOH+C7H14Y 8.5E+0012 0.000 26000.0 ! DE 2515 CR R488C7H14OOH=>R20C4H9+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2516 CW R489C7H14OOH=>R4CH3+C6H11OOHZ 4.0E+0013 0.000 31000.0 ! DE 2517 CN R489C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2518 CW R489C7H14OOH=>R3OOH+C7H14Z 1.7E+0013 0.000 26000.0 ! DE 2519 CR R490C7H14OOH=>R624C3H6OOH+C4H8Y 2.0E+0013 0.000 26700.0 ! DE 2520 R490C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2521 CN R491C7H14OOH=>R626C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2522 CW R492C7H14OOH=>R628C5H10OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2523 CW R493C4H8OOH=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 2524 CR R495C7H14OOH=>R66C4H8OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2525 CW R495C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2526 CN R498C7H14OOH=>R2OH+C6H13CHO 1.0E+0009 0.000 7500.0 ! DE 2527 CW R500C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+0013 0.000 31000.0 ! DE 2528 CN R500C7H14OOH=>R144C3H7+C4H7OOHZ 2.0E+0013 0.000 27700.0 ! DE 2529 R500C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2530 CR R501C7H14OOH=>R634C4H8OOH+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2531 R502C7H14OOH=>R637C5H10OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2532 CW R503C7H14OOH=>R19C3H7+C4H7OOHZ 2.0E+0013 0.000 28700.0 ! DE 2533 CW R503C7H14OOH=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 2534 CR R504C7H14OOH=>R156C4H8OOH+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2535 R504C7H14OOH=>R4CH3+C6H11OOHZ-1 2.0E+0013 0.000 31000.0 ! DE 2536 CN R505C5H10OOH=>R4CH3+C4H7OOHZ-2 4.0E+0013 0.000 31000.0 ! DE 2537 CN R505C5H10OOH=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 2538 CR R507C5H10OOH=>R16C2H4OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2539 CW R507C5H10OOH=>R4CH3+C4H7OOHZ 2.0E+0013 0.000 31000.0 ! DE 2540 CN R511C4H7CHOOOH=>R16C2H4OOH+C2H3CHOZ 2.0E+0013 0.000 28700.0 ! DE 2541 CW R512C4H7CHOOOH=>R5CHO+C4H7OOHZ 2.0E+0013 0.000 27700.0 ! DE 2542 R518C4H7CHOOOH=>R5CHO+C4H7OOHZ-1 2.0E+0013 0.000 27700.0 ! DE 2543 R518C4H7CHOOOH=>R3OOH+C4H7CHOZ 8.5E+0012 0.000 26000.0 ! DE 2544 CR R518C4H7CHOOOH=>R4CH3+C3H4CHOOOHZ 2.0E+0013 0.000 31000.0 ! DE 2545 CN R521C4H7CHOOOH=>R5CHO+C4H7OOHZ 2.0E+0013 0.000 27700.0 ! DE 2546 R521C4H7CHOOOH=>R3OOH+C4H7CHOZ 8.5E+0012 0.000 26000.0 ! DE 2547 CR R521C4H7CHOOOH=>R4CH3+C3H4CHOOOHZ 2.0E+0013 0.000 31000.0 ! DE 2548 CN R524C4H7CHOOOH=>R2OH+C3H7COCHO 1.0E+0009 0.000 7500.0 ! DE 2549 CW R524C4H7CHOOOH=>R11C2H5+C2H2CHOOOHZ 2.0E+0013 0.000 28700.0 ! DE 2550 CW R525C2H3CHOOOH=>R3OOH+C2H3CHOZ 8.5E+0012 0.000 26000.0 ! DE 2551 CR R526C4H6OOHV=>R3OOH+C4H6Z2 8.5E+0012 0.000 28000.0 ! DE 2552 CN R526C4H6OOHV=>R4CH3+C3H3OOHZ2 2.0E+0013 0.000 32500.0 ! DE 2553 CN R528C4H7CHOOOH=>R3OOH+C4H7CHOZ 8.5E+0012 0.000 26000.0 ! DE 2554 CR R528C4H7CHOOOH=>R11C2H5+C2H2CHOOOHZ 2.0E+0013 0.000 28700.0 ! DE 2555 CW R529C4H8CHO=>R5CHO+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2556 R529C4H8CHO=>R4CH3+C3H5CHOZ 2.0E+0013 0.000 31000.0 ! DE 2557 CN R532C2H3CHOOOH=>R2OH+CH2CHO2 1.0E+0009 0.000 7500.0 ! DE 2558 CW R533C4H8OOH=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 2559 CR R533C4H8OOH=>R4CH3+C3H5OOHZ 2.0E+0013 0.000 31000.0 ! DE 2560 CN R534C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 2561 CN R538C3H5OHOOH=>R3OOH+C3H5OHZ 8.5E+0012 0.000 26000.0 ! DE 2562 CR !R539C3H6OH=>R2OH+C3H6Y 2.0E+0013 0.000 26000.0 ! DE 2563 CN !OH addition Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 R2OH+C3H6Y<=>R539C3H6OH 1.3E+0059 -14.17 23079.0 ! DE 2563 CN PLOG/ 0.0013 1.540E+078 -20.700 32402.0/ PLOG/ 0.0100 1.820E+077 -20.000 33874.0/ PLOG/ 0.0130 7.080E+075 -19.580 32874.0/ PLOG/ 0.0250 2.450E+073 -18.790 31361.0/ PLOG/ 0.1000 6.900E+067 -17.010 27909.0/ PLOG/ 0.1315 4.820E+066 -16.640 27162.0/ PLOG/ 1.0000 1.300E+059 -14.170 23079.0/ PLOG/ 10.0000 5.030E+053 -12.230 22976.0/ PLOG/ 100.0000 9.570E+047 -10.230 23772.0/ DUPLICATE R2OH+C3H6Y<=>R539C3H6OH 1.03E+0050 -12.04 11493.0 ! DE 2563 CN PLOG/ 0.0013 4.280E+059 -15.840 11594.0/ PLOG/ 0.0100 4.850E+059 -15.510 12898.0/ PLOG/ 0.0130 1.860E+059 -15.340 12913.0/ PLOG/ 0.0250 1.770E+058 -14.930 12936.0/ PLOG/ 0.1000 9.000E+055 -14.040 12945.0/ PLOG/ 0.1315 2.660E+055 -13.850 12887.0/ PLOG/ 1.0000 1.030E+050 -12.040 11493.0/ PLOG/ 10.0000 4.280E+041 -9.350 8921.0/ PLOG/ 100.0000 1.530E+032 -6.310 6088.0/ DUPLICATE R540C4H7OHOOH=>R6CH2OH+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2564 CW R540C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2565 CR !R541C4H8OH=>R2OH+C4H8Y 2.0E+0013 0.000 26000.0 ! DE 2566 CN !OH addition Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 R2OH+C4H8Y<=>R541C4H8OH 1.3E+0059 -14.17 23079.0 ! DE 2566 CN PLOG/ 0.0013 1.540E+078 -20.700 32402.0/ PLOG/ 0.0100 1.820E+077 -20.000 33874.0/ PLOG/ 0.0130 7.080E+075 -19.580 32874.0/ PLOG/ 0.0250 2.450E+073 -18.790 31361.0/ PLOG/ 0.1000 6.900E+067 -17.010 27909.0/ PLOG/ 0.1315 4.820E+066 -16.640 27162.0/ PLOG/ 1.0000 1.300E+059 -14.170 23079.0/ PLOG/ 10.0000 5.030E+053 -12.230 22976.0/ PLOG/ 100.0000 9.570E+047 -10.230 23772.0/ DUPLICATE R2OH+C4H8Y<=>R541C4H8OH 1.03E+0050 -12.04 11493.0 ! DE 2566 CN PLOG/ 0.0013 4.280E+059 -15.840 11594.0/ PLOG/ 0.0100 4.850E+059 -15.510 12898.0/ PLOG/ 0.0130 1.860E+059 -15.340 12913.0/ PLOG/ 0.0250 1.770E+058 -14.930 12936.0/ PLOG/ 0.1000 9.000E+055 -14.040 12945.0/ PLOG/ 0.1315 2.660E+055 -13.850 12887.0/ PLOG/ 1.0000 1.030E+050 -12.040 11493.0/ PLOG/ 10.0000 4.280E+041 -9.350 8921.0/ PLOG/ 100.0000 1.530E+032 -6.310 6088.0/ DUPLICATE R541C4H8OH=>R4CH3+C3H5OHZ 2.0E+0013 0.000 31000.0 ! DE 2567 CN R545C6H11OHOOH=>R574C4H7OHOOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2568 CW R548C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2569 CW R551C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2570 CR R551C6H11OHOOH=>R109C3H6OH+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2571 CW R552C6H11OHOOH=>R571C4H7OHOOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2572 R553C6H11OHOOH=>R3OOH+C6H11OHZ 8.5E+0012 0.000 26000.0 ! DE 2573 CR R553C6H11OHOOH=>R6CH2OH+C5H9OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2574 CW R553C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2575 CW R554C6H11OHOOH=>R185C3H6OOH+C3H5OHZ 2.0E+0013 0.000 27700.0 ! DE 2576 R554C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2577 CN R564C3H5OHOOH=>R2OH+C2H4OHCHO 1.0E+0009 0.000 7500.0 ! DE 2578 CW R566C6H11OHOOH=>R6CH2OH+C5H9OOHZ 2.0E+0013 0.000 28700.0 ! DE 2579 CW R566C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2580 CW R566C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2581 CW R567C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2582 CR R571C4H7OHOOH=>R2OH+C3H6OHCHO 1.0E+0009 0.000 7500.0 ! DE 2583 CW R572C4H7OHOOH=>R2OH+C4H7OOHZ 2.0E+0013 0.000 26000.0 ! DE 2584 CN R572C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2585 CR R572C4H7OHOOH=>R4CH3+C3H4OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2586 CN R576C4H7OHOOH=>R2OH+C4H7OOHZ 2.0E+0013 0.000 26000.0 ! DE 2587 CN R576C4H7OHOOH=>R2OH+C3H6OHCHO 1.0E+0009 0.000 7500.0 ! DE 2588 CW !R584C3H5OHOOH=>R3OOH+C3H5OHY 8.5E+0012 0.000 26000.0 ! DE 2589 CR R584C3H5OHOOH=>R3OOH+C2H6CO 8.5E+0012 0.000 26000.0 ! DE 2589 CR R584C3H5OHOOH=>R2OH+C3H5OOHY 2.0E+0013 0.000 26000.0 ! DE 2590 CN R594C3H5OHOOH=>R2OH+C3H5OOHZ 2.0E+0013 0.000 26000.0 ! DE 2591 CN R594C3H5OHOOH=>R2OH+C2H4OHCHO 1.0E+0009 0.000 7500.0 ! DE 2592 CW R596C6H11OHOOH=>R2OH+C6H11OOHZ 2.0E+0013 0.000 26000.0 ! DE 2593 CN R596C6H11OHOOH=>R11C2H5+C4H6OHOOHZ 2.0E+0013 0.000 28700.0 ! DE 2594 CW R596C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2595 CN R596C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2596 CW R597C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2597 CR R601C4H7OHOOH=>R4CH3+C3H4OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2598 CN R601C4H7OHOOH=>R3OOH+C4H7OHY 8.5E+0012 0.000 26000.0 ! DE 2599 CR R602C4H7OHOOH=>R2OH+C4H7OOHZ-2 2.0E+0013 0.000 26000.0 ! DE 2600 CN R604C5H11=>R4CH3+C4H8Y 4.0E+0013 0.000 31000.0 ! DE 2601 CN R614C7H14OOH=>R11C2H5+C5H9OOHZ 4.0E+0013 0.000 28700.0 ! DE 2602 CW R614C7H14OOH=>R2OH+C6H14CO 2.0E+0009 0.000 7500.0 ! DE 2603 CW R616C5H10OOH=>R11C2H5+C3H5OOHZ-1 2.0E+0013 0.000 28700.0 ! DE 2604 CW R617C5H10OOH=>R2OH+C4H9CHO 1.0E+0009 0.000 7500.0 ! DE 2605 CW R617C5H10OOH=>R11C2H5+C3H5OOHZ 2.0E+0013 0.000 28700.0 ! DE 2606 CW R617C5H10OOH=>R4CH3+C4H7OOHZ 2.0E+0013 0.000 31000.0 ! DE 2607 CN R624C3H6OOH=>R2OH+C2H6CO 2.0E+0009 0.000 7500.0 ! DE 2608 CW R626C4H8OOH=>R3OOH+C4H8Y 1.7E+0013 0.000 26000.0 ! DE 2609 CR R626C4H8OOH=>R4CH3+C3H5OOHY 4.0E+0013 0.000 31000.0 ! DE 2610 CN R628C5H10OOH=>R624C3H6OOH+C2H4Z 2.0E+0013 0.000 26700.0 ! DE 2611 R634C4H8OOH=>R4CH3+C3H5OOHZ 4.0E+0013 0.000 31000.0 ! DE 2612 CN R634C4H8OOH=>R2OH+C3H7CHO 1.0E+0009 0.000 7500.0 ! DE 2613 CW R636C7H14OOH=>R4CH3+C6H11OOHZ 4.0E+0013 0.000 31000.0 ! DE 2614 CN R636C7H14OOH=>R2OH+C6H14CO 1.0E+0009 0.000 7500.0 ! DE 2615 CW R636C7H14OOH=>R11C2H5+C5H9OOHY 2.0E+0013 0.000 28700.0 ! DE 2616 CW R637C5H10OOH=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 2617 CR R643C5H10OOH=>R4CH3+C4H7OOHY 2.0E+0013 0.000 31000.0 ! DE 2618 CN R643C5H10OOH=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 2619 CR R644C5H10OOH=>R4CH3+C4H7OOHZ-2 2.0E+0013 0.000 31000.0 ! DE 2620 CN R651C2H3CHOOOH=>R3OOH+C2H3CHOZ 8.5E+0012 0.000 26000.0 ! DE 2621 CR R672C6H11OHOOH=>R4CH3+C5H8OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2622 CN R672C6H11OHOOH=>R2OH+C5H11OHCO 1.0E+0009 0.000 7500.0 ! DE 2623 CW R682C4H7OHOOH=>R2OH+C3H7OHCO 1.0E+0009 0.000 7500.0 ! DE 2624 CW R688C4H7OHOOH=>R2OH+C4H7OOHY 2.0E+0013 0.000 26000.0 ! DE 2625 CN R688C4H7OHOOH=>R3OOH+C4H7OHY 8.5E+0012 0.000 26000.0 ! DE 2626 CR R693C4H7OHOOH=>R2OH+C4H7OOHZ-1 2.0E+0013 0.000 26000.0 ! DE 2627 CN R704C5H10OOH=>R4CH3+C4H7OOHY 2.0E+0013 0.000 31000.0 ! DE 2628 CN R704C5H10OOH=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 2629 CR R704C5H10OOH=>R11C2H5+C3H5OOHY 2.0E+0013 0.000 28700.0 ! DE 2630 CW R709C5H10OOH=>R4CH3+C4H7OOHZ-1 2.0E+0013 0.000 31000.0 ! DE 2631 CN R712C2H4COOOH=>R3OOH+C2H4COZ 8.5E+0012 0.000 26000.0 ! DE 2632 CR R713C2H5CO=>R4CH3+CH2COZ 2.0E+0013 0.000 31000.0 ! DE 2633 CN R716C2H4COOOH=>R3OOH+C2H4COZ 8.5E+0012 0.000 26000.0 ! DE 2634 CR R718C4H6OOHV=>R3OOH+C4H6Z2 8.5E+0012 0.000 28000.0 ! DE 2635 CN R718C4H6OOHV=>R4CH3+C3H3OOHT 2.0E+0013 0.000 31500.0 ! DE 2636 CN R720C3H5OHOOH=>R3OOH+C3H5OHZ 8.5E+0012 0.000 26000.0 ! DE 2637 CR R720C3H5OHOOH=>R2OH+C3H5OOHZ 2.0E+0013 0.000 26000.0 ! DE 2638 CN R723C4H7OHOOH=>R2OH+C4H7OOHZ-1 2.0E+0013 0.000 26000.0 ! DE 2639 CN R723C4H7OHOOH=>R3OOH+C4H7OHZ 8.5E+0012 0.000 26000.0 ! DE 2640 CR R723C4H7OHOOH=>R4CH3+C3H4OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2641 CN R724C4H8OH=>R6CH2OH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2642 CW R728C4H7OHOOH=>R4CH3+C3H4OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2643 CN R728C4H7OHOOH=>R2OH+C4H7OOHY 2.0E+0013 0.000 26000.0 ! DE 2644 CN R728C4H7OHOOH=>R3OOH+C4H7OHY 8.5E+0012 0.000 26000.0 ! DE 2645 CR !R729C4H8OH=>R4CH3+C3H5OHY 2.0E+0013 0.000 31000.0 ! DE 2646 CN R729C4H8OH=>R4CH3+C2H6CO 2.0E+0013 0.000 31000.0 ! DE 2646 CN R731C4H7OHOOH=>R4CH3+C3H4OHOOHZ 2.0E+0013 0.000 31000.0 ! DE 2647 CN R731C4H7OHOOH=>R3OOH+C4H7OHY 8.5E+0012 0.000 26000.0 ! DE 2648 CR !R732C4H8OH=>R2OH+C4H8Y-2 2.0E+0013 0.000 26000.0 ! DE 2649 CN !OH addition Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 R2OH+C4H8Y<=>R732C4H8OH 1.3E+0059 -14.17 23079.0 ! DE 2566 CN PLOG/ 0.0013 1.540E+078 -20.700 32402.0/ PLOG/ 0.0100 1.820E+077 -20.000 33874.0/ PLOG/ 0.0130 7.080E+075 -19.580 32874.0/ PLOG/ 0.0250 2.450E+073 -18.790 31361.0/ PLOG/ 0.1000 6.900E+067 -17.010 27909.0/ PLOG/ 0.1315 4.820E+066 -16.640 27162.0/ PLOG/ 1.0000 1.300E+059 -14.170 23079.0/ PLOG/ 10.0000 5.030E+053 -12.230 22976.0/ PLOG/ 100.0000 9.570E+047 -10.230 23772.0/ DUPLICATE R2OH+C4H8Y<=>R732C4H8OH 1.03E+0050 -12.04 11493.0 ! DE 2566 CN PLOG/ 0.0013 4.280E+059 -15.840 11594.0/ PLOG/ 0.0100 4.850E+059 -15.510 12898.0/ PLOG/ 0.0130 1.860E+059 -15.340 12913.0/ PLOG/ 0.0250 1.770E+058 -14.930 12936.0/ PLOG/ 0.1000 9.000E+055 -14.040 12945.0/ PLOG/ 0.1315 2.660E+055 -13.850 12887.0/ PLOG/ 1.0000 1.030E+050 -12.040 11493.0/ PLOG/ 10.0000 4.280E+041 -9.350 8921.0/ PLOG/ 100.0000 1.530E+032 -6.310 6088.0/ DUPLICATE R732C4H8OH=>R4CH3+C3H5OHZ 2.0E+0013 0.000 31000.0 ! DE 2650 CN R735C5H10OOH=>R4CH3+C4H7OOHY 4.0E+0013 0.000 31000.0 ! DE 2651 CN R735C5H10OOH=>R3OOH+C5H10Y 1.7E+0013 0.000 26000.0 ! DE 2652 CR R736C5H11=>R4CH3+C4H8Y 2.0E+0013 0.000 31000.0 ! DE 2653 CN R738C5H10OOH=>R4CH3+C4H7OOHZ 2.0E+0013 0.000 31000.0 ! DE 2654 CN R738C5H10OOH=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 2655 CR R739C5H11=>R4CH3+C4H8Y 4.0E+0013 0.000 31000.0 ! DE 2656 CN R749C5H9Z=>R42C3H5Y+C2H4Z 3.3E+0013 0.000 22500.0 ! DE 2657 CN R750C5H9V=>R11C2H5+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 2658 CN R751C5H9V=>R19C3H7+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2659 CN R752C5H9Z=>R10C2H3V+C3H6Y 2.0E+0013 0.000 35500.0 ! DE 2660 CN R50C6H12OH=>R1H+CH3CHO+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2661 R63C3H6OOH=>R2OH+HCHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 2662 CW R65C4H8OOH=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2663 CW R68C6H10OOHZ=>R2OH+HCHO+C5H8Z2 2.0E+0013 0.000 28700.0 ! DE 2664 CW R80C6H10OOHV=>R2OH+HCHO+C5H8T 2.0E+0013 0.000 33000.0 ! DE 2665 CN !R88C6H10OOHX=>R2OH+CH3CHO+C4H6Z2 6.5E+0012 0.000 34900.0 ! DE 2666 CN !Exgas rule R88C6H10OOHX=>R2OH+CH3CHO+C4H6Z2 1.3E+0013 0.000 34900.0 R94C6H12OOH=>R2OH+CH3CHO+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2667 R98C6H12OOH=>R2OH+HCHO+C5H10Z 2.0E+0013 0.000 28700.0 ! DE 2668 CW R104C6H11OHOOH=>R2OH+2HCHO+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2669 R114C6H11OHOOH=>R2OH+HCHO+C5H9OHZ 2.0E+0013 0.000 28700.0 ! DE 2670 CW R115C6H11OHOOH=>CH3CHO+R3OOH+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 2671 R123C4H8OH=>R1H+CH3CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2672 R125C5H10OOH=>R2OH+HCHO+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2673 CW R139C7H14OOH=>R2OH+HCHO+C6H12Z-1 2.0E+0013 0.000 28700.0 ! DE 2674 CW R140C7H14OOH=>R2OH+HCHO+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 2675 CW R168C4H6OOHV=>R2OH+HCHO+C3H4Z2 2.0E+0013 0.000 31000.0 ! DE 2676 CN R196C4H8OOH=>R2OH+CH3CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2677 R198C3H4OOHV=>R2OH+HCHO+C2H2T 2.0E+0013 0.000 33000.0 ! DE 2678 CN R223C4H7OHOOH=>R2OH+2HCHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2679 R226C6H11OHOOH=>R2OH+CH3CHO+C4H7OHZ 2.0E+0013 0.000 27700.0 ! DE 2680 R233C6H11OHOOH=>R2OH+HCHO+C5H9OHZ 2.0E+0013 0.000 28700.0 ! DE 2681 CW R252C6H11OHOOH=>R1H+CH3CHO+C4H7OOHZ 2.0E+0013 0.000 27700.0 ! DE 2682 R253C6H11OHOOH=>R2OH+CH3CHO+C4H7OHZ 2.0E+0013 0.000 27700.0 ! DE 2683 R259C6H11OHOOH=>R1H+CH3CHO+C4H7OOHZ 2.0E+0013 0.000 27700.0 ! DE 2684 R259C6H11OHOOH=>R2OH+HCHO+C5H9OHZ 2.0E+0013 0.000 28700.0 ! DE 2685 CW R272C5H10OOH=>R2OH+CH3CHO+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2686 R284C7H14OOH=>R2OH+CH3CHO+C5H10Z 2.0E+0013 0.000 27700.0 ! DE 2687 R288C7H14OOH=>R2OH+HCHO+C6H12Z-1 2.0E+0013 0.000 28700.0 ! DE 2688 CW R299C4H8OOH=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 2689 CW R308C7H14OOH=>R2OH+CH3CHO+C5H10Y 2.0E+0013 0.000 27700.0 ! DE 2690 R314C7H14OOH=>R2OH+HCHO+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 2691 CW R345C4H6OOHV=>R2OH+CH3CHO+C2H2T 2.0E+0013 0.000 31000.0 ! DE 2692 CN R403C4H7OHOOH=>R2OH+HCHO+C3H5OHZ 2.0E+0013 0.000 28700.0 ! DE 2693 CW R407C4H7OHOOH=>CH3CHO+R3OOH+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 2694 R416C6H11OHOOH=>R1H+CH3CHO+C4H7OOHY 2.0E+0013 0.000 27700.0 ! DE 2695 R437C6H11OHOOH=>R1H+CH3CHO+C4H7OOHZ 2.0E+0013 0.000 27700.0 ! DE 2696 !R441C4H7OHOOH=>R2OH+HCHO+C3H5OHY 2.0E+0013 0.000 28700.0 ! DE 2697 CW R441C4H7OHOOH=>R2OH+HCHO+C2H6CO 2.0E+0013 0.000 28700.0 ! DE 2697 CW R506C5H10OOH=>R2OH+HCHO+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2698 CW R512C4H7CHOOOH=>R2OH+HCHO+C3H5CHOZ 2.0E+0013 0.000 28700.0 ! DE 2699 CW R519C4H7CHOOOH=>R2OH+CH3CHO+C2H3CHOZ 2.0E+0013 0.000 27700.0 ! DE 2700 R602C4H7OHOOH=>R2OH+HCHO+C3H5OHZ 2.0E+0013 0.000 28700.0 ! DE 2701 CW R616C5H10OOH=>R2OH+HCHO+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2702 CW R644C5H10OOH=>R2OH+HCHO+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 2703 CW R652C2H4COOOH=>R2OH+HCHO+CH2COZ 2.0E+0013 0.000 28700.0 ! DE 2704 CW R709C5H10OOH=>R2OH+CH3CHO+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 2705 R719C4H6OOHV=>R2OH+HCHO+C3H4T 2.0E+0013 0.000 33000.0 ! DE 2706 CN R28C6H12OH=>CH3CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2707 CW R86C6H10OOHZ=>R2OH+R13CH2CHO+R37C4H7Z 2.0E+0013 0.000 28700.0 ! DE 2708 CW R92C6H12OOH=>R2OH+R13CH2CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2709 CW R102C6H11OHOOH=>R2OH+HCHO+R5CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2710 CW R108C6H12OH=>CH3CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2711 CW R120C3H6OH=>CH3CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 2712 CN R156C4H8OOH=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2713 CW R162C6H10OOHZ=>R2OH+R13CH2CHO+R37C4H7Z 2.0E+0013 0.000 28700.0 ! DE 2714 CW R176C4H6OOHZ=>R2OH+R13CH2CHO+R10C2H3V 2.0E+0013 0.000 35500.0 ! DE 2715 CN R182C4H6OOHZ=>R2OH+R13CH2CHO+R10C2H3V 2.0E+0013 0.000 35500.0 ! DE 2716 CN R185C3H6OOH=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 2717 CN R188C4H8OOH=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2718 CW R194C3H6OOH=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 2719 CN R209C6H12OOH=>R2OH+R13CH2CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2720 CW R221C3H5OHOOH=>R2OH+R13CH2CHO+R6CH2OH 2.0E+0013 0.000 28700.0 ! DE 2721 CW R224C6H11OHOOH=>R2OH+R13CH2CHO+R112C4H8OH 2.0E+0013 0.000 28700.0 ! DE 2722 CW R228C6H11OHOOH=>CH3CHO+R196C4H8OOH 2.0E+0013 0.000 28700.0 ! DE 2723 CW R238C4H8OH=>CH3CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2724 CW R243C6H11OHOOH=>R2OH+HCHO+R5CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2725 CW R250C6H11OHOOH=>CH3CHO+R188C4H8OOH 2.0E+0013 0.000 28700.0 ! DE 2726 CW R251C6H11OHOOH=>R2OH+R13CH2CHO+R123C4H8OH 2.0E+0013 0.000 28700.0 ! DE 2727 CW R255C6H11OHOOH=>CH3CHO+R196C4H8OOH 2.0E+0013 0.000 28700.0 ! DE 2728 CW R264C4H8OH=>CH3CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2729 CW R268C5H10OOH=>R2OH+R13CH2CHO+R19C3H7 2.0E+0013 0.000 28700.0 ! DE 2730 CW R270C5H10OOH=>R2OH+R13CH2CHO+R19C3H7 2.0E+0013 0.000 28700.0 ! DE 2731 CW R282C7H14OOH=>R2OH+R13CH2CHO+R29C5H11 2.0E+0013 0.000 28700.0 ! DE 2732 CW R306C7H14OOH=>R2OH+R13CH2CHO+R150C5H11 2.0E+0013 0.000 28700.0 ! DE 2733 CW R324C4H7CHOOOH=>R2OH+R13CH2CHO+R332C2H4CHO 2.0E+0013 0.000 28700.0 ! DE 2734 CW R361C4H7CHOOOH=>R2OH+R13CH2CHO+R332C2H4CHO 2.0E+0013 0.000 28700.0 ! DE 2735 CW R377C4H7OHOOH=>R2OH+HCHO+R5CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2736 CW R392C6H11OHOOH=>CH3CHO+R66C4H8OOH 2.0E+0013 0.000 28700.0 ! DE 2737 CW R395C6H11OHOOH=>R2OH+R13CH2CHO+R112C4H8OH 2.0E+0013 0.000 28700.0 ! DE 2738 CW R398C6H11OHOOH=>CH3CHO+R156C4H8OOH 2.0E+0013 0.000 27700.0 ! DE 2739 R404C4H7OHOOH=>CH3CHO+R16C2H4OOH 2.0E+0013 0.000 28700.0 ! DE 2740 CW R423C6H11OHOOH=>R2OH+CO2+R4CH3+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2741 CW R430C6H11OHOOH=>CH3CHO+R66C4H8OOH 2.0E+0013 0.000 28700.0 ! DE 2742 CW R433C6H11OHOOH=>R2OH+R13CH2CHO+R123C4H8OH 2.0E+0013 0.000 28700.0 ! DE 2743 CW R436C6H11OHOOH=>CH3CHO+R156C4H8OOH 2.0E+0013 0.000 27700.0 ! DE 2744 R442C4H7OHOOH=>CH3CHO+R16C2H4OOH 2.0E+0013 0.000 28700.0 ! DE 2745 CW R466C7H14OOH=>R2OH+R13CH2CHO+R29C5H11 2.0E+0013 0.000 28700.0 ! DE 2746 CW R477C5H10OOH=>R2OH+R13CH2CHO+R144C3H7 2.0E+0013 0.000 27700.0 ! DE 2747 R498C7H14OOH=>R2OH+R13CH2CHO+R150C5H11 2.0E+0013 0.000 28700.0 ! DE 2748 CW R525C2H3CHOOOH=>R2OH+R13CH2CHO+R5CHO 2.0E+0013 0.000 27700.0 ! DE 2749 R532C2H3CHOOOH=>R2OH+R13CH2CHO+R5CHO 2.0E+0013 0.000 27700.0 ! DE 2750 R538C3H5OHOOH=>R2OH+HCHO+R5CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 2751 CN R548C6H11OHOOH=>R2OH+CO2+R4CH3+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 2752 CW R555C6H11OHOOH=>CH3CHO+R188C4H8OOH 2.0E+0013 0.000 28700.0 ! DE 2753 CW R564C3H5OHOOH=>R2OH+R13CH2CHO+R6CH2OH 2.0E+0013 0.000 28700.0 ! DE 2754 CW R576C4H7OHOOH=>R2OH+HCHO+R5CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2755 CW R584C3H5OHOOH=>R2OH+CO2+R4CH3+R4CH3 2.0E+0013 0.000 31000.0 ! DE 2756 CN R594C3H5OHOOH=>R2OH+HCHO+R5CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 2757 CN R637C5H10OOH=>R2OH+R13CH2CHO+R144C3H7 2.0E+0013 0.000 27700.0 ! DE 2758 R682C4H7OHOOH=>R2OH+CO2+R4CH3+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2759 CW R688C4H7OHOOH=>R2OH+CO2+R4CH3+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 2760 CW R721C3H6OH=>CH3CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 2761 CN R245C3H5OHOOH=>R2OH+HCHO+CH3CHO 2.0E+0013 0.000 28700.0 ! DE 2762 CW R390C3H5OHOOH=>R2OH+HCHO+CH3CHO 2.0E+0013 0.000 28700.0 ! DE 2763 CW R412C4H7OHOOH=>R1H+CH3CHO+R2OH+R13CH2CHO 2.0E+0013 0.000 27700.0 ! DE 2764 R597C4H7OHOOH=>R1H+CH3CHO+R2OH+R13CH2CHO 2.0E+0013 0.000 27700.0 ! DE 2765 R677C4H7OHOOH=>R2OH+CH3CHO+CH3CHO 2.0E+0013 0.000 27700.0 ! DE 2766 R693C4H7OHOOH=>R2OH+CH3CHO+CH3CHO 2.0E+0013 0.000 27700.0 ! DE 2767 ! decomposition of R(.)CO free radicals R71C4H9CO=>R20C4H9+B2CO 2.8E+0013 0.000 17150.0 ! DE 2768 CN R163C4H8COOOH=>R66C4H8OOH+B2CO 2.8E+0013 0.000 17150.0 ! DE 2769 CN R170C4H8COOOH=>R156C4H8OOH+B2CO 2.8E+0013 0.000 17150.0 ! DE 2770 CN R186C4H8COOOH=>R188C4H8OOH+B2CO 2.8E+0013 0.000 17150.0 ! DE 2771 CN R195C4H8COOOH=>R196C4H8OOH+B2CO 2.8E+0013 0.000 17150.0 ! DE 2772 CN R652C2H4COOOH=>R16C2H4OOH+B2CO 2.8E+0013 0.000 17150.0 ! DE 2773 CN R713C2H5CO=>R11C2H5+B2CO 2.8E+0013 0.000 17150.0 ! DE 2774 CN R716C2H4COOOH=>R2OH+CH3CHO+B2CO 2.8E+0013 0.000 17150.0 ! DE 2775 CN ! decomposition to o-rings : R62C3H6OOH=>R2OH+C3H6O#3 6.1E+0011 0.000 17950.0 ! OR 2776 CR R63C3H6OOH=>R2OH+C3H6O#4 9.2E+0010 0.000 16600.0 ! OR 2777 CR R64C4H8OOH=>R2OH+C4H8O#3 6.1E+0011 0.000 17950.0 ! OR 2778 CR R65C4H8OOH=>R2OH+C4H8O#4 9.2E+0010 0.000 16600.0 ! OR 2779 CR R66C4H8OOH=>R2OH+C4H8O#5 3.6E+0009 0.000 7000.0 ! OR 2780 CR R67C6H10OOHZ=>R2OH+C6H10O#3Z 6.1E+0011 0.000 17950.0 ! OR 2781 CR R68C6H10OOHZ=>R2OH+C6H10O#4Z 9.2E+0010 0.000 16600.0 ! OR 2782 CR R69C6H10OOHX=>R2OH+C6H10O#5Z 1.8E+0009 0.000 7000.0 ! OR 2783 CR R70C6H10OOHV=>R2OH+C6H10OZ#6 1.5E+0008 0.000 3200.0 ! OR 2784 CR R74C6H10OOHV=>R2OH+C6H10OZ#3 6.1E+0011 0.000 17950.0 ! OR 2785 CR R75C6H10OOHV=>R2OH+C6H10OZ#4 1.4E+0011 0.000 18850.0 ! OR 2786 CR R76C6H10OOHZ=>R2OH+C6H10O#3Z 6.1E+0011 0.000 17950.0 ! OR 2787 CR R77C6H10OOHZ=>R2OH+C6H10O#4Z 9.2E+0010 0.000 16600.0 ! OR 2788 CR R78C6H10OOHZ=>R2OH+C6H10O#5Z 3.6E+0009 0.000 7000.0 ! OR 2789 CR R80C6H10OOHV=>R2OH+C6H10OZ#4 1.4E+0011 0.000 18850.0 ! OR 2790 CR R81C6H10OOHZ=>R2OH+C6H10O#3Z 6.1E+0011 0.000 17950.0 ! OR 2791 CR R82C6H10OOHZ=>R2OH+C6H10O#4Z 9.2E+0010 0.000 16600.0 ! OR 2792 CR R83C6H10OOHX=>R2OH+C6H10O#3Z 3.1E+0011 0.000 17950.0 ! OR 2793 CR R83C6H10OOHX=>R2OH+C6H10OZ#5 6.0E+0009 0.000 6100.0 ! OR 2794 CR R84C6H10OOHV=>R2OH+C6H10OZ#4 9.2E+0010 0.000 16600.0 ! OR 2795 CR R85C6H10OOHV=>R2OH+C6H10OZ#5 1.2E+0010 0.000 6100.0 ! OR 2796 CR R86C6H10OOHZ=>R2OH+C6H10O#3Z 6.1E+0011 0.000 17950.0 ! OR 2797 CR R87C6H10OOHZ=>R2OH+C6H10O#3Z 6.1E+0011 0.000 17950.0 ! OR 2798 CR R88C6H10OOHX=>R2OH+C6H10O#4Z 4.6E+0010 0.000 16600.0 ! OR 2799 CR R88C6H10OOHX=>R2OH+C6H10OZ#6 4.3E+0008 0.000 3200.0 ! OR 2800 CR R89C6H10OOHV=>R2OH+C6H10OZ#5 3.6E+0009 0.000 7000.0 ! OR 2801 CR R90C6H10OOHV=>R2OH+C6H10OZ#6 8.6E+0008 0.000 3200.0 ! OR 2802 CR R92C6H12OOH=>R2OH+C6H12O#3 6.1E+0011 0.000 17950.0 ! OR 2803 CR R93C6H12OOH=>R2OH+C6H12O#3 6.1E+0011 0.000 17950.0 ! OR 2804 CR R94C6H12OOH=>R2OH+C6H12O#4 9.2E+0010 0.000 16600.0 ! OR 2805 CR R95C6H12OOH=>R2OH+C6H12O#525 3.6E+0009 0.000 7000.0 ! OR 2806 CR R96C6H12OOH=>R2OH+C6H12O#6 1.7E+0008 0.000 1950.0 ! OR 2807 CR R97C6H12OOH=>R2OH+C6H12O#3 6.1E+0011 0.000 17950.0 ! OR 2808 CR R98C6H12OOH=>R2OH+C6H12O#4 9.2E+0010 0.000 16600.0 ! OR 2809 CR R99C6H12OOH=>R2OH+C6H12O#5 3.6E+0009 0.000 7000.0 ! OR 2810 CR R100C6H12OOH=>R2OH+C6H12O#6 1.7E+0008 0.000 1950.0 ! OR 2811 CR R102C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2812 CR R103C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2813 CR R104C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2814 CR R105C6H11OHOOH=>R2OH+C6H11O#5OHTHF 3.6E+0009 0.000 7000.0 ! OR 2815 CR R106C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2816 CR R113C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2817 CR R114C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2818 CR R115C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2819 CR R116C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2820 CR R124C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 2821 CR R125C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 2822 CR R126C5H10OOH=>R2OH+C5H10O#5 3.6E+0009 0.000 7000.0 ! OR 2823 CR R127C5H10OOH=>R2OH+C5H10O#6 1.7E+0008 0.000 1950.0 ! OR 2824 CR R129C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2825 CR R130C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2826 CR R131C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2827 CR R132C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2828 CR R133C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2829 CR R134C7H14OOH=>R2OH+C7H14O#6 1.7E+0008 0.000 1950.0 ! OR 2830 CR R138C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2831 CR R139C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2832 CR R140C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2833 CR R141C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2834 CR R142C7H14OOH=>R2OH+C7H14O#6 1.7E+0008 0.000 1950.0 ! OR 2835 CR R163C4H8COOOH=>R2OH+C4H8O#6CO 1.7E+0008 0.000 1950.0 ! OR 2836 CR R167C4H6OOHX=>R2OH+C4H6O#3Z 3.1E+0011 0.000 17950.0 ! OR 2837 CR R167C4H6OOHX=>R2OH+C4H6OZ#5 6.0E+0009 0.000 6100.0 ! OR 2838 CR R168C4H6OOHV=>R2OH+C4H6OZ#4 2.5E+0010 0.000 18850.0 ! OR 2839 CR R169C4H6OOHV=>R2OH+C4H6OZ#5 1.2E+0010 0.000 6100.0 ! OR 2840 CR R170C4H8COOOH=>R2OH+C4H8O#3CO 6.1E+0011 0.000 17950.0 ! OR 2841 CR R173C3H4OOHX=>R2OH+C3H4OZ#4 7.0E+0010 0.000 18850.0 ! OR 2842 CR R175C6H10OOHX=>R2OH+C6H10OZ#4 7.0E+0010 0.000 18850.0 ! OR 2843 CR R176C4H6OOHZ=>R2OH+C4H6O#3Z 6.1E+0011 0.000 17950.0 ! OR 2844 CR R177C6H10OOHZ=>R2OH+C6H10OZ#6 8.6E+0008 0.000 3200.0 ! OR 2845 CR R186C4H8COOOH=>R2OH+C4H8O#4CO 9.2E+0010 0.000 16600.0 ! OR 2846 CR R188C4H8OOH=>R2OH+C4H8O#3 6.1E+0011 0.000 17950.0 ! OR 2847 CR R194C3H6OOH=>R2OH+C3H6O#3 6.1E+0011 0.000 17950.0 ! OR 2848 CR R195C4H8COOOH=>R2OH+C4H8O#5CO 3.6E+0009 0.000 7000.0 ! OR 2849 CR R196C4H8OOH=>R2OH+C4H8O#4 9.2E+0010 0.000 16600.0 ! OR 2850 CR R198C3H4OOHV=>R2OH+C3H4OZ#4 1.4E+0011 0.000 18850.0 ! OR 2851 CR R211C6H12OOH=>R2OH+C6H12O#3 6.1E+0011 0.000 17950.0 ! OR 2852 CR R212C6H12OOH=>R2OH+C6H12O#4 9.2E+0010 0.000 16600.0 ! OR 2853 CR R213C6H12OOH=>R2OH+C6H12O#3 6.1E+0011 0.000 17950.0 ! OR 2854 CR R214C6H12OOH=>R2OH+C6H12O#4 9.2E+0010 0.000 16600.0 ! OR 2855 CR R215C6H12OOH=>R2OH+C6H12O#5 3.6E+0009 0.000 7000.0 ! OR 2856 CR R221C3H5OHOOH=>R2OH+C3H5O#3OH 6.1E+0011 0.000 17950.0 ! OR 2857 CR R223C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 2858 CR R224C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2859 CR R225C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2860 CR R226C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2861 CR R227C6H11OHOOH=>R2OH+C6H11O#5OHTHF 3.6E+0009 0.000 7000.0 ! OR 2862 CR R228C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2863 CR R232C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2864 CR R233C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2865 CR R234C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2866 CR R235C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2867 CR R245C3H5OHOOH=>R2OH+C3H5O#4OH 9.2E+0010 0.000 16600.0 ! OR 2868 CR R246C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2869 CR R247C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2870 CR R248C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2871 CR R249C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2872 CR R250C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2873 CR R251C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2874 CR R252C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2875 CR R253C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2876 CR R254C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2877 CR R255C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2878 CR R258C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2879 CR R259C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2880 CR R260C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2881 CR R261C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2882 CR R270C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 2883 CR R271C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 2884 CR R272C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 2885 CR R273C5H10OOH=>R2OH+C5H10O#5 3.6E+0009 0.000 7000.0 ! OR 2886 CR R281C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 2887 CR R282C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2888 CR R283C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2889 CR R284C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2890 CR R285C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2891 CR R286C7H14OOH=>R2OH+C7H14O#6 1.7E+0008 0.000 1950.0 ! OR 2892 CR R287C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2893 CR R288C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2894 CR R289C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2895 CR R290C7H14OOH=>R2OH+C7H14O#6 1.7E+0008 0.000 1950.0 ! OR 2896 CR R299C4H8OOH=>R2OH+C4H8O#4 9.2E+0010 0.000 16600.0 ! OR 2897 CR R300C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2898 CR R301C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2899 CR R302C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2900 CR R303C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2901 CR R304C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2902 CR R306C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2903 CR R307C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2904 CR R308C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2905 CR R309C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2906 CR R310C7H14OOH=>R2OH+C7H14O#6 1.7E+0008 0.000 1950.0 ! OR 2907 CR R313C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2908 CR R314C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2909 CR R315C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2910 CR R316C7H14OOH=>R2OH+C7H14O#6 1.7E+0008 0.000 1950.0 ! OR 2911 CR R323C4H7CHOOOH=>R2OH+C4H7O#3CHO 6.1E+0011 0.000 17950.0 ! OR 2912 CR R326C4H8COOOH=>R2OH+C4H8O#3CO 6.1E+0011 0.000 17950.0 ! OR 2913 CR R327C4H8COOOH=>R2OH+C4H8O#4CO 9.2E+0010 0.000 16600.0 ! OR 2914 CR R328C4H8COOOH=>R2OH+C4H8O#5CO 3.6E+0009 0.000 7000.0 ! OR 2915 CR R329C4H8COOOH=>R2OH+C4H8O#6CO 1.7E+0008 0.000 1950.0 ! OR 2916 CR R337C4H7CHOOOH=>R2OH+C4H7O#4CHO 9.2E+0010 0.000 16600.0 ! OR 2917 CR R338C4H7CHOOOH=>R2OH+C4H7O#5CHO 3.6E+0009 0.000 7000.0 ! OR 2918 CR R345C4H6OOHV=>R2OH+C4H6OZ#4 1.4E+0011 0.000 18850.0 ! OR 2919 CR R352C4H7CHOOOH=>R2OH+C4H7O#3CHO 6.1E+0011 0.000 17950.0 ! OR 2920 CR R353C4H7CHOOOH=>R2OH+C4H7O#4CHO 9.2E+0010 0.000 16600.0 ! OR 2921 CR R361C4H7CHOOOH=>R2OH+C4H7O#3CHO 6.1E+0011 0.000 17950.0 ! OR 2922 CR R377C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2923 CR R384C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2924 CR R385C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2925 CR R386C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2926 CR R387C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2927 CR R389C3H5OHOOH=>R2OH+C3H5O#3OH 6.1E+0011 0.000 17950.0 ! OR 2928 CR R390C3H5OHOOH=>R2OH+C3H5O#4OH 9.2E+0010 0.000 16600.0 ! OR 2929 CR R397C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2930 CR R398C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2931 CR R399C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2932 CR R400C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2933 CR R401C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2934 CR R402C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2935 CR R403C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 2936 CR R404C4H7OHOOH=>R2OH+C4H7O#5OH 3.6E+0009 0.000 7000.0 ! OR 2937 CR R407C4H7OHOOH=>R2OH+C4H7O#5OH 3.6E+0009 0.000 7000.0 ! OR 2938 CR R423C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2939 CR R424C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2940 CR R425C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2941 CR R426C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2942 CR R427C6H11OHOOH=>R2OH+C6H11O#6OH 1.7E+0008 0.000 1950.0 ! OR 2943 CR R428C3H5OHOOH=>R2OH+C3H5O#3OH 6.1E+0011 0.000 17950.0 ! OR 2944 CR R435C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2945 CR R436C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2946 CR R437C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2947 CR R438C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2948 CR R439C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2949 CR R440C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2950 CR R441C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 2951 CR R442C4H7OHOOH=>R2OH+C4H7O#5OH 3.6E+0009 0.000 7000.0 ! OR 2952 CR R453C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 2953 CR R468C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2954 CR R469C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2955 CR R470C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2956 CR R472C5H10OOH=>R2OH+C5H10O#5 3.6E+0009 0.000 7000.0 ! OR 2957 CR R488C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2958 CR R489C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2959 CR R490C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2960 CR R491C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2961 CR R492C7H14OOH=>R2OH+C7H14O#6 1.7E+0008 0.000 1950.0 ! OR 2962 CR R493C4H8OOH=>R2OH+C4H8O#3 6.1E+0011 0.000 17950.0 ! OR 2963 CR R500C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2964 CR R501C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2965 CR R502C7H14OOH=>R2OH+C7H14O#5 3.6E+0009 0.000 7000.0 ! OR 2966 CR R503C7H14OOH=>R2OH+C7H14O#3 6.1E+0011 0.000 17950.0 ! OR 2967 CR R504C7H14OOH=>R2OH+C7H14O#4 9.2E+0010 0.000 16600.0 ! OR 2968 CR R505C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 2969 CR R506C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 2970 CR R507C5H10OOH=>R2OH+C5H10O#5 3.6E+0009 0.000 7000.0 ! OR 2971 CR R511C4H7CHOOOH=>R2OH+C4H7O#5CHO 3.6E+0009 0.000 7000.0 ! OR 2972 CR R512C4H7CHOOOH=>R2OH+C4H7O#4CHO 9.2E+0010 0.000 16600.0 ! OR 2973 CR R517C2H4COOOH=>R2OH+C2H4O#4CO 9.2E+0010 0.000 16600.0 ! OR 2974 CR R518C4H7CHOOOH=>R2OH+C4H7O#3CHO 6.1E+0011 0.000 17950.0 ! OR 2975 CR R519C4H7CHOOOH=>R2OH+C4H7O#4CHO 9.2E+0010 0.000 16600.0 ! OR 2976 CR R521C4H7CHOOOH=>R2OH+C4H7O#3CHO 6.1E+0011 0.000 17950.0 ! OR 2977 CR R525C2H3CHOOOH=>R2OH+C2H3O#3CHO 6.1E+0011 0.000 17950.0 ! OR 2978 CR R528C4H7CHOOOH=>R2OH+C4H7O#3CHO 6.1E+0011 0.000 17950.0 ! OR 2979 CR R533C4H8OOH=>R2OH+C4H8O#3 6.1E+0011 0.000 17950.0 ! OR 2980 CR R538C3H5OHOOH=>R2OH+C3H5O#3OH 6.1E+0011 0.000 17950.0 ! OR 2981 CR R540C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2982 CR R550C3H5OHOOH=>R2OH+C3H5O#4OH 9.2E+0010 0.000 16600.0 ! OR 2983 CR R551C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2984 CR R552C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2985 CR R553C6H11OHOOH=>R2OH+C6H11O#3OH 6.1E+0011 0.000 17950.0 ! OR 2986 CR R554C6H11OHOOH=>R2OH+C6H11O#4OH 9.2E+0010 0.000 16600.0 ! OR 2987 CR R555C6H11OHOOH=>R2OH+C6H11O#5OH 3.6E+0009 0.000 7000.0 ! OR 2988 CR R567C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2989 CR R572C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2990 CR R573C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 2991 CR R574C4H7OHOOH=>R2OH+C4H7O#5OH 3.6E+0009 0.000 7000.0 ! OR 2992 CR R584C3H5OHOOH=>R2OH+C3H5O#3OH 6.1E+0011 0.000 17950.0 ! OR 2993 CR R586C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 2994 CR R597C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2995 CR R601C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 2996 CR R602C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 2997 CR R616C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 2998 CR R626C4H8OOH=>R2OH+C4H8O#3 6.1E+0011 0.000 17950.0 ! OR 2999 CR R628C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 3000 CR R637C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 3001 CR R643C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 3002 CR R644C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 3003 CR R651C2H3CHOOOH=>R2OH+C2H3O#3CHO 6.1E+0011 0.000 17950.0 ! OR 3004 CR R652C2H4COOOH=>R2OH+C2H4O#4CO 2.5E+0010 0.000 18850.0 ! OR 3005 CR R677C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 3006 CR R688C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 3007 CR R693C4H7OHOOH=>R2OH+C4H7O#4OH 9.2E+0010 0.000 16600.0 ! OR 3008 CR R704C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 3009 CR R709C5H10OOH=>R2OH+C5H10O#4 9.2E+0010 0.000 16600.0 ! OR 3010 CR R712C2H4COOOH=>R2OH+C2H4O#3CO 6.1E+0011 0.000 17950.0 ! OR 3011 CR R716C2H4COOOH=>R2OH+C2H4O#3CO 6.1E+0011 0.000 17950.0 ! OR 3012 CR R719C4H6OOHV=>R2OH+C4H6OZ#4 1.4E+0011 0.000 18850.0 ! OR 3013 CR R720C3H5OHOOH=>R2OH+C3H5O#3OH 6.1E+0011 0.000 17950.0 ! OR 3014 CR R723C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 3015 CR R728C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 3016 CR R731C4H7OHOOH=>R2OH+C4H7O#3OH 6.1E+0011 0.000 17950.0 ! OR 3017 CR R735C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 3018 CR R738C5H10OOH=>R2OH+C5H10O#3 6.1E+0011 0.000 17950.0 ! OR 3019 CR ! oxidations : R21C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3020 CN R22C6H11X+O2=>C6H10Z213+R3OOH 1.6E+0012 0.000 15500.0 ! OX 3021 CN ! DUPLICATE R22C6H11X+O2=>C6H10Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3022 CN ! DUPLICATE !20160103 According to Exgas rule, 5000.0 should be 2500.0 R23C6H11Z+O2=>C6H10Z213+R3OOH 2.6E+0011 0.000 2500.0 ! OX 3023 CN ! DUPLICATE R23C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3024 CN ! DUPLICATE R24C6H11Z+O2=>C6H10Z2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3025 CN DUPLICATE R24C6H11Z+O2=>C6H10Z2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 3026 CN DUPLICATE R25C6H13+O2=>C6H12Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3027 CN R25C6H13+O2=>C6H12Z-1+R3OOH 8.1E+0011 0.000 5000.0 ! OX 3028 CN R26C6H13+O2=>C6H12Z-1+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3029 CN R27C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3030 CN DUPLICATE R27C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3031 CN DUPLICATE R28C6H12OH+O2=>C6H11OHZ+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3032 CN R35C6H11V+O2=>HCHO+R71C4H9CO 4.6E+0016 -1.390 1010.0 ! OX 3033 CN R36C6H11V+O2=>C4H9CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3034 CN R750C5H9V+O2=>HCHO+RCOC3H7 4.6E+0016 -1.390 1010.0 ! OX 3033 CN R751C5H9V+O2=>C3H7CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3034 CN R73C4H7V+O2=>C2H5CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3034 CN R760C3H5V+O2=>CH3CHO+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3034 CN R47C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3035 CN DUPLICATE R47C6H12OH+O2=>C6H11OHZ+R3OOH 8.1E+0011 0.000 5000.0 ! OX 3036 CN DUPLICATE R48C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3037 CN R50C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3038 CN DUPLICATE R50C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3039 CN DUPLICATE R51C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3040 CN DUPLICATE R51C6H12OH+O2=>C6H11OHZ+R3OOH 8.1E+0011 0.000 5000.0 ! OX 3041 CN DUPLICATE R52C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3042 CN R67C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3043 CN DUPLICATE R67C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3044 CN DUPLICATE !20160103 According to Exgas rule, 5000.0 should be 2500.0 R68C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 3045 CN DUPLICATE R68C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3046 CN DUPLICATE R69C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 15500.0 ! OX 3047 CN DUPLICATE R69C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3048 CN DUPLICATE R70C6H10OOHV+O2=>HCHO+R163C4H8COOOH 4.6E+0016 -1.390 1010.0 ! OX 3049 CN R74C6H10OOHV+O2=>HCHO+R170C4H8COOOH 4.6E+0016 -1.390 1010.0 ! OX 3050 CN R75C6H10OOHV+O2=>C4H8CHOOOH+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3051 CN R76C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 7.5E+0010 0.000 5000.0 ! OX 3052 CN DUPLICATE R76C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3053 CN DUPLICATE R77C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3054 CN DUPLICATE R77C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 3055 CN DUPLICATE R78C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3056 CN R79C6H10OOHV+O2=>C3H7CHO+R179CH2COOOH 4.6E+0016 -1.390 1010.0 ! OX 3057 CN R81C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 4.5E+0011 0.000 5000.0 ! OX 3058 CN DUPLICATE R81C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 3059 CN DUPLICATE R82C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3060 CN R83C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 2.3E+0011 0.000 15500.0 ! OX 3061 CN DUPLICATE R83C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3062 CN DUPLICATE R84C6H10OOHV+O2=>HCHO+R186C4H8COOOH 4.6E+0016 -1.390 1010.0 ! OX 3063 CN R85C6H10OOHV+O2=>C4H8CHOOOH+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3064 CN R86C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 4.5E+0011 0.000 5000.0 ! OX 3065 CN !20160103 According to Exgas rule, 5000.0 should be 2500.0 R87C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 3066 CN DUPLICATE R87C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 4.5E+0011 0.000 5000.0 ! OX 3067 CN DUPLICATE R88C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 15500.0 ! OX 3068 CN DUPLICATE R88C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3069 CN DUPLICATE R89C6H10OOHV+O2=>HCHO+R195C4H8COOOH 4.6E+0016 -1.390 1010.0 ! OX 3070 CN R90C6H10OOHV+O2=>C4H8CHOOOH+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3071 CN R102C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3072 CN !R102C6H11OHOOH+O2=>C5H10CHOOOH+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3073 CN !da Silva et al. J. Phys. Chem. A 2009, 113, 8923–8933 R102C6H11OHOOH+O2=>C6KET12+R3OOH 5.28E+017 -1.638 839.0 ! OX 3082 CN plog / 0.001 5.260e+17 -1.637 838. / plog / 0.01 5.260e+17 -1.637 838. / plog / 0.1 5.260e+17 -1.637 838. / plog / 1.0 5.280e+17 -1.638 839. / plog / 10.0 1.540e+18 -1.771 1120. / plog / 100.0 3.780e+20 -2.429 3090. / R103C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3074 CN DUPLICATE R103C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3075 CN DUPLICATE R104C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3076 CN DUPLICATE R104C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3077 CN DUPLICATE R105C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3078 CN DUPLICATE R105C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 8.1E+0011 0.000 5000.0 ! OX 3079 CN DUPLICATE R106C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3080 CN R108C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3081 CN !R108C6H12OH+O2=>C5H11CHO+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3082 CN !da Silva et al. J. Phys. Chem. A 2009, 113, 8923–8933 R108C6H12OH+O2=>C5H11CHO+R3OOH 5.28E+017 -1.638 839.0 ! OX 3082 CN plog / 0.001 5.260e+17 -1.637 838. / plog / 0.01 5.260e+17 -1.637 838. / plog / 0.1 5.260e+17 -1.637 838. / plog / 1.0 5.280e+17 -1.638 839. / plog / 10.0 1.540e+18 -1.771 1120. / plog / 100.0 3.780e+20 -2.429 3090. / R111C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3083 CN DUPLICATE R111C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3084 CN DUPLICATE R113C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3085 CN DUPLICATE R113C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3086 CN DUPLICATE !R113C6H11OHOOH+O2=>C6KET21+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3087 CN !da Silva et al. J. Phys. Chem. A 2009, 113, 8923–8933 R113C6H11OHOOH+O2=>C6KET21+R3OOH 5.28E+017 -1.638 839.0 ! OX 3087 CN plog / 0.001 5.260e+17 -1.637 838. / plog / 0.01 5.260e+17 -1.637 838. / plog / 0.1 5.260e+17 -1.637 838. / plog / 1.0 5.280e+17 -1.638 839. / plog / 10.0 1.540e+18 -1.771 1120. / plog / 100.0 3.780e+20 -2.429 3090. / R114C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3088 CN DUPLICATE R114C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3089 CN DUPLICATE R115C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3090 CN DUPLICATE R115C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3091 CN DUPLICATE R116C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3092 CN DUPLICATE R116C6H11OHOOH+O2=>C6H10OHOOHZ+R3OOH 8.1E+0011 0.000 5000.0 ! OX 3093 CN DUPLICATE R119C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3094 CN DUPLICATE R119C6H12OH+O2=>C6H11OHZ+R3OOH 8.1E+0011 0.000 5000.0 ! OX 3095 CN DUPLICATE !R119C6H12OH+O2=>C5H12CO+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3096 CN !da Silva et al. J. Phys. Chem. A 2009, 113, 8923–8933 R119C6H12OH+O2=>C5H12CO+R3OOH 5.28E+017 -1.638 839.0 ! OX 3096 CN plog / 0.001 5.260e+17 -1.637 838. / plog / 0.01 5.260e+17 -1.637 838. / plog / 0.1 5.260e+17 -1.637 838. / plog / 1.0 5.280e+17 -1.638 839. / plog / 10.0 1.540e+18 -1.771 1120. / plog / 100.0 3.780e+20 -2.429 3090. / R122C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3097 CN DUPLICATE R122C6H12OH+O2=>C6H11OHZ+R3OOH 6.4E+0011 0.000 5000.0 ! OX 3098 CN DUPLICATE R144C3H7+O2=>C3H6Y+R3OOH 2.3E+0012 0.000 5000.0 ! OX 3099 CW R158C6H10OOHV+O2=>C4H8CHOOOH+R5CHO 4.6E+0016 -1.390 1010.0 ! OX 3100 CN R162C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3101 CN R167C4H6OOHX+O2=>C4H5OOHZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3102 CN R173C3H4OOHX+O2=>C3H3OOHZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3103 CN R175C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 15500.0 ! OX 3104 CN DUPLICATE R175C6H10OOHX+O2=>C6H9OOHZ2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3105 CN DUPLICATE !20160103 According to Exgas rule, 5000.0 should be 2500.0 R177C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 3106 CN DUPLICATE R177C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 3107 CN DUPLICATE R178C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3108 CN !20160103 According to Exgas rule, 5000.0 should be 2500.0 R187C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 2.6E+0011 0.000 2500.0 ! OX 3109 CN DUPLICATE R187C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3110 CN DUPLICATE R193C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3111 CN DUPLICATE R193C6H10OOHZ+O2=>C6H9OOHZ2+R3OOH 6.9E+0011 0.000 5000.0 ! OX 3112 CN DUPLICATE R230C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3113 CN DUPLICATE R230C6H12OH+O2=>C6H11OHZ+R3OOH 1.9E+0012 0.000 5000.0 ! OX 3114 CN DUPLICATE R527C4H7Y+O2=>C4H6Z2+R3OOH 1.0E+0012 0.000 22730.0 ! OX 3115 CN R734C4H9+O2=>C4H8Y+R3OOH 1.6E+0012 0.000 5000.0 ! OX 3116 CW ! oxidations of R(.)(OH) radicals: ! metathesis : B1O+C6H12Z-1=>R2OH+R21C6H11Z 5.1E+0013 0.000 7850.0 ! ME 3117 CW B1O+C6H12Z-1=>R2OH+R22C6H11X 8.8E+0010 0.700 3250.0 ! ME 3118 CW B1O+C6H12Z-1=>R2OH+R23C6H11Z 2.6E+0013 0.000 5200.0 ! ME 3119 CW B1O+C6H12Z-1=>R2OH+R24C6H11Z 2.6E+0013 0.000 5200.0 ! ME 3120 CW C6H12Z-1+R1H=>H2+R21C6H11Z 2.9E+0007 2.000 7700.0 ! ME 3121 CW !C6H12Z-1+R1H=>H2+R22C6H11X 5.4E+0004 2.500 -1900.0 ! ME 3122 CN !Ref Mehl et al. PCI 33 (2011) 193–200 C6H12Z-1+R1H=>H2+R22C6H11X 3.376E+05 2.360 207.0 ! ME 3122 CN C6H12Z-1+R1H=>H2+R23C6H11Z 9.0E+0006 2.000 5000.0 ! ME 3123 CW C6H12Z-1+R1H=>H2+R24C6H11Z 9.0E+0006 2.000 5000.0 ! ME 3124 CW C6H12Z-1+R2OH=>H2O+R21C6H11Z 2.7E+0006 2.000 450.0 ! ME 3125 CW !C6H12Z-1+R2OH=>H2O+R22C6H11X 3.0E+0006 2.000 -1520.0 ! ME 3126 CN !H abstration by OH Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 C6H12Z-1+R2OH=>H2O+R22C6H11X 1.95E+0005 2.500 729.3 ! ME 3126 CN C6H12Z-1+R2OH=>H2O+R23C6H11Z 2.6E+0006 2.000 -765.0 ! ME 3127 CW C6H12Z-1+R2OH=>H2O+R24C6H11Z 2.6E+0006 2.000 -765.0 ! ME 3128 CW C6H12Z-1+R3OOH=>H2O2+R21C6H11Z 6.0E+0011 0.000 17000.0 ! ME 3129 CN C6H12Z-1+R3OOH=>H2O2+R22C6H11X 6.4E+0003 2.600 12400.0 ! ME 3130 CN C6H12Z-1+R3OOH=>H2O2+R23C6H11Z 4.0E+0011 0.000 15500.0 ! ME 3131 CN C6H12Z-1+R3OOH=>H2O2+R24C6H11Z 4.0E+0011 0.000 15500.0 ! ME 3132 CN C6H12Z-1+R4CH3=>CH4+R21C6H11Z 3.0E-0001 4.000 8200.0 ! ME 3133 CN C6H12Z-1+R4CH3=>CH4+R22C6H11X 1.0E+0011 0.000 7300.0 ! ME 3134 CN C6H12Z-1+R4CH3=>CH4+R23C6H11Z 2.0E+0011 0.000 9600.0 ! ME 3135 CN C6H12Z-1+R4CH3=>CH4+R24C6H11Z 2.0E+0011 0.000 9600.0 ! ME 3136 CN C6H12Z-1+R5CHO=>HCHO+R21C6H11Z 1.0E+0005 2.500 18500.0 ! ME 3137 CN C6H12Z-1+R5CHO=>HCHO+R22C6H11X 1.1E+0009 1.300 15500.0 ! ME 3138 CN C6H12Z-1+R5CHO=>HCHO+R23C6H11Z 1.0E+0007 1.900 17000.0 ! ME 3139 CN C6H12Z-1+R5CHO=>HCHO+R24C6H11Z 1.0E+0007 1.900 17000.0 ! ME 3140 CN C6H12Z-1+R6CH2OH=>CH3OH+R21C6H11Z 9.9E+0001 2.950 14000.0 ! ME 3141 CN C6H12Z-1+R6CH2OH=>CH3OH+R22C6H11X 3.6E+0001 2.950 10000.0 ! ME 3142 CN C6H12Z-1+R6CH2OH=>CH3OH+R23C6H11Z 6.0E+0001 2.950 12000.0 ! ME 3143 CN C6H12Z-1+R6CH2OH=>CH3OH+R24C6H11Z 6.0E+0001 2.950 12000.0 ! ME 3144 CN C6H12Z-1+R7CH3O=>CH3OH+R21C6H11Z 1.6E+0011 0.000 7300.0 ! ME 3145 CN !C6H12Z-1+R7CH3O=>CH3OH+R22C6H11X 1.8E+0012 0.000 1200.0 ! ME 3146 CN !K. Zhang et al. / Combustion and Flame 162 (2015) 4194–4207 C6H12Z-1+R7CH3O=>CH3OH+R22C6H11X 4.000E+01 2.900 8609.0 ! ME 3146 CN C6H12Z-1+R7CH3O=>CH3OH+R23C6H11Z 1.5E+0011 0.000 4500.0 ! ME 3147 CN C6H12Z-1+R7CH3O=>CH3OH+R24C6H11Z 1.5E+0011 0.000 4500.0 ! ME 3148 CN C6H12Z-1+R8CH3OO=>CH3OOH+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3149 CN C6H12Z-1+R8CH3OO=>CH3OOH+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3150 CN C6H12Z-1+R8CH3OO=>CH3OOH+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3151 CN C6H12Z-1+R8CH3OO=>CH3OOH+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3152 CN C6H12Z-1+R11C2H5=>C2H6+R21C6H11Z 3.0E+0011 0.000 13500.0 ! ME 3153 CR C6H12Z-1+R11C2H5=>C2H6+R22C6H11X 1.5E+0000 3.500 4140.0 ! ME 3154 CN C6H12Z-1+R11C2H5=>C2H6+R23C6H11Z 2.0E+0011 0.000 11000.0 ! ME 3155 CN C6H12Z-1+R11C2H5=>C2H6+R24C6H11Z 2.0E+0011 0.000 11000.0 ! ME 3156 CN C6H12Z-1+R34C6H11OOZ=>C6H11OOHZ+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3157 CN C6H12Z-1+R34C6H11OOZ=>C6H11OOHZ+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3158 CN C6H12Z-1+R34C6H11OOZ=>C6H11OOHZ+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3159 CN C6H12Z-1+R34C6H11OOZ=>C6H11OOHZ+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3160 CN C6H12Z-1+R38C6H11OOZ=>C6H11OOHZ-1+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3161 CN C6H12Z-1+R38C6H11OOZ=>C6H11OOHZ-1+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3162 CN C6H12Z-1+R38C6H11OOZ=>C6H11OOHZ-1+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3163 CN C6H12Z-1+R38C6H11OOZ=>C6H11OOHZ-1+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3164 CN C6H12Z-1+R39C6H11OOZ=>C6H11OOHZ-2+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3165 CN C6H12Z-1+R39C6H11OOZ=>C6H11OOHZ-2+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3166 CN C6H12Z-1+R39C6H11OOZ=>C6H11OOHZ-2+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3167 CN C6H12Z-1+R39C6H11OOZ=>C6H11OOHZ-2+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3168 CN C6H12Z-1+R40C6H11OOZ=>C6H11OOHZ+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3169 CN C6H12Z-1+R40C6H11OOZ=>C6H11OOHZ+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3170 CN C6H12Z-1+R40C6H11OOZ=>C6H11OOHZ+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3171 CN C6H12Z-1+R40C6H11OOZ=>C6H11OOHZ+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3172 CN C6H12Z-1+R41C6H11OOZ=>C6H11OOHZ+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3173 CN C6H12Z-1+R41C6H11OOZ=>C6H11OOHZ+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3174 CN C6H12Z-1+R41C6H11OOZ=>C6H11OOHZ+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3175 CN C6H12Z-1+R41C6H11OOZ=>C6H11OOHZ+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3176 CN C6H12Z-1+R46C6H12OHOO=>C6H12OHOOH+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3177 CN C6H12Z-1+R46C6H12OHOO=>C6H12OHOOH+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3178 CN C6H12Z-1+R46C6H12OHOO=>C6H12OHOOH+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3179 CN C6H12Z-1+R46C6H12OHOO=>C6H12OHOOH+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3180 CN C6H12Z-1+R49C6H12OHOO=>C6H12OHOOH+R21C6H11Z 6.0E+0012 0.000 20000.0 ! ME 3181 CN C6H12Z-1+R49C6H12OHOO=>C6H12OHOOH+R22C6H11X 1.0E+0012 0.000 14550.0 ! ME 3182 CN C6H12Z-1+R49C6H12OHOO=>C6H12OHOOH+R23C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3183 CN C6H12Z-1+R49C6H12OHOO=>C6H12OHOOH+R24C6H11Z 3.0E+0012 0.000 17500.0 ! ME 3184 CN C6H12Z-1+R144C3H7=>C3H8+R21C6H11Z 4.2E-0003 4.200 8700.0 ! ME 3185 CN C6H12Z-1+R144C3H7=>C3H8+R22C6H11X 4.4E-0002 4.000 7360.0 ! ME 3186 CN C6H12Z-1+R144C3H7=>C3H8+R23C6H11Z 2.8E-0003 4.200 8000.0 ! ME 3187 CN C6H12Z-1+R144C3H7=>C3H8+R24C6H11Z 2.8E-0003 4.200 8000.0 ! ME 3188 CN C6H12Z-1+R734C4H9=>C4H10+R21C6H11Z 1.5E+0011 0.000 15000.0 ! ME 3189 CR C6H12Z-1+R734C4H9=>C4H10+R22C6H11X 2.0E-0005 4.900 6120.0 ! ME 3190 CN C6H12Z-1+R734C4H9=>C4H10+R23C6H11Z 1.0E+0011 0.000 12700.0 ! ME 3191 CR C6H12Z-1+R734C4H9=>C4H10+R24C6H11Z 1.0E+0011 0.000 12700.0 ! ME 3192 CR ! combinations : R1H+R22C6H11X=>C6H12Z-1 8.2E+0012 0.000 0.0 ! CO 3193 KB R1H+R144C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 3194 KB R1H+R734C4H9=>C4H10 8.3E+0012 0.000 0.0 ! CO 3195 KB R2OH+R22C6H11X=>C6H11OHZ 5.5E+0012 0.000 0.0 ! CO 3196 KB R2OH+R144C3H7=>C3H7OH 5.9E+0012 0.000 0.0 ! CO 3197 KB R2OH+R734C4H9=>C4H9OH 5.7E+0012 0.000 0.0 ! CO 3198 KB !Begin Allyl R22C6H11X !R3OOH+R22C6H11X=>C6H11OOHZ 4.0E+0015 -0.800 0.0 ! CO 3199 CN !Reduced to 0.5E+0014 Ref: Westbrook et al JPCA 2015, 119, 7462-7480 NOT APPLIED !Reduced to 2.0E+0014 !R3OOH+R22C6H11X=>C6H11OOHZ-1 2.0E+0014 -0.800 0.0 ! CO 3199 CN !REF: Goldsmith et al.JPCA 2012, 116, 3325−3346 R3OOH+R22C6H11X=C6H11OOHZ-1 0.515e+045 -10.6 7851.49 ! CO 3199 CN !1.03e+045/2 PLOG/ 0.01 0.955e+031 -7.23 1336.16/ !1.91e+031/2 PLOG/ 0.1 3.155e+042 -10.3 5568.88/ !6.31e+042/2 PLOG/ 1 0.515e+045 -10.6 7851.49/ !1.03e+045/2 PLOG/ 10 1.395e+037 -7.92 6497.86/ !2.79e+037/2 PLOG/ 100 2.365e+025 -4.13 2923.78/ !4.73e+025/2 R3OOH+R22C6H11X=C6H11OOHZ-2 0.515e+045 -10.6 7851.49 ! CO 3199 CN !1.03e+045/2 PLOG/ 0.01 0.955e+031 -7.23 1336.16/ !1.91e+031/2 PLOG/ 0.1 3.155e+042 -10.3 5568.88/ !6.31e+042/2 PLOG/ 1 0.515e+045 -10.6 7851.49/ !1.03e+045/2 PLOG/ 10 1.395e+037 -7.92 6497.86/ !2.79e+037/2 PLOG/ 100 2.365e+025 -4.13 2923.78/ !4.73e+025/2 R3OOH+R22C6H11X=H2O+C5H10COZ 3.025e+005 1.39 595.059 !Rate >10 times low than others !6.05e+005/2 PLOG/ 0.01 0.545 3.01 -3421.08/ !1.09/2 PLOG/ 0.1 31.75 2.5 -2341.44/ !63.5/2 PLOG/ 1 3.025e+005 1.39 595.059/ !6.05e+005/2 PLOG/ 10 1.55e+005 1.59 2677.55/ !3.1e+005/2 PLOG/ 100 2.535e-005 4.59 927.501/ !5.07e-005 R3OOH+R22C6H11X=H2O+C5H9CHOZ 3.025e+005 1.39 595.059 !Rate >10 times low than others !6.05e+005/2 PLOG/ 0.01 0.545 3.01 -3421.08/ !1.09/2 PLOG/ 0.1 31.75 2.5 -2341.44/ !63.5/2 PLOG/ 1 3.025e+005 1.39 595.059/ !6.05e+005/2 PLOG/ 10 1.55e+005 1.59 2677.55/ !3.1e+005/2 PLOG/ 100 2.535e-005 4.59 927.501/ !5.07e-005 !The following is commented coz they promote the reactivity too much !also the possibilty of them for large alkenes is ? R3OOH+R22C6H11X=R2OH+R753C5H11COZ 3.885e+017 -1.52 2379.2 !7.77e+017/2 PLOG/ 0.01 0.51e+013 -0.158 -1417.01/ !1.02e+013/2 PLOG/ 0.1 2.49e+014 -0.642 -349.128/ !4.98e+014/2 PLOG/ 1 3.885e+017 -1.52 2379.2/ !7.77e+017/2 PLOG/ 10 1.465e+015 -0.684 3615.32/ !2.93e+015/2 PLOG/ 100 0.82e+004 2.74 1144.38/ !1.64e+004/2 R3OOH+R22C6H11X=R2OH+R754C5H11COZ 3.885e+017 -1.52 2379.2 !7.77e+017/2 PLOG/ 0.01 0.51e+013 -0.158 -1417.01/ !1.02e+013/2 PLOG/ 0.1 2.49e+014 -0.642 -349.128/ !4.98e+014/2 PLOG/ 1 3.885e+017 -1.52 2379.2/ !7.77e+017/2 PLOG/ 10 1.465e+015 -0.684 3615.32/ !2.93e+015/2 PLOG/ 100 0.82e+004 2.74 1144.38/ !1.64e+004/2 R3OOH+R144C3H7=>C3H7OOH 4.8E+0012 0.000 0.0 ! CO 3200 KB R3OOH+R734C4H9=>C4H9OOH 4.5E+0012 0.000 0.0 ! CO 3201 KB R4CH3+R22C6H11X=>C7H14Z 1.4E+0013 0.000 0.0 ! CO 3202 KB R4CH3+R144C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 3203 KB R4CH3+R734C4H9=>C5H12 1.5E+0013 0.000 0.0 ! CO 3204 KB R5CHO+R22C6H11X=>C6H11CHOZ 4.6E+0012 0.000 0.0 ! CO 3205 KB R5CHO+R144C3H7=>C3H7CHO 5.2E+0012 0.000 0.0 ! CO 3206 KB R5CHO+R734C4H9=>C4H9CHO 4.9E+0012 0.000 0.0 ! CO 3207 KB R6CH2OH+R22C6H11X=>C7H13OHZ 4.5E+0012 0.000 0.0 ! CO 3208 KB R6CH2OH+R144C3H7=>C4H9OH 5.1E+0012 0.000 0.0 ! CO 3209 KB R6CH2OH+R734C4H9=>C5H11OH 4.8E+0012 0.000 0.0 ! CO 3210 KB R7CH3O+R22C6H11X=>C7H14OZ 4.4E+0012 0.000 0.0 ! CO 3211 KB R7CH3O+R144C3H7=>C4H10O 4.9E+0012 0.000 0.0 ! CO 3212 KB R7CH3O+R734C4H9=>C5H12O 4.6E+0012 0.000 0.0 ! CO 3213 KB R8CH3OO+R22C6H11X=>C7H14OOZ 3.8E+0012 0.000 0.0 ! CO 3214 KB R8CH3OO+R144C3H7=>C4H10OO 4.4E+0012 0.000 0.0 ! CO 3215 KB R8CH3OO+R734C4H9=>C5H12OO 4.1E+0012 0.000 0.0 ! CO 3216 KB R11C2H5+R22C6H11X=>C8H16Z 4.6E+0012 0.000 0.0 ! CO 3217 KB R11C2H5+R144C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 3218 KB R11C2H5+R734C4H9=>C6H14 4.9E+0012 0.000 0.0 ! CO 3219 KB R22C6H11X+R144C3H7=>C9H18Z 4.0E+0012 0.000 0.0 ! CO 3220 KB R22C6H11X+R734C4H9=>C10H20Z 3.7E+0012 0.000 0.0 ! CO 3221 KB R144C3H7+R144C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 3222 KB R144C3H7+R734C4H9=>C7H16 4.3E+0012 0.000 0.0 ! CO 3223 KB R734C4H9+R734C4H9=>C8H18 2.0E+0012 0.000 0.0 ! CO 3224 KB !----------------------------------------------------------- !------------- BEGIN R42C3H5Y + HO2 MECHANISM --------------- !----------------------------------------------------------- !R42C3H5Y+R3OOH=>C3H5OOHZ 4.0E+0015 -0.800 0.0 ! CO 3225 CN !Allyl+HO2 MECHANISM for R42C3H5Y REF: Goldsmith et al.JPCA 2012, 116, 3325-3346 !R755C2H3CH2OZ, R756C2H3OCH2Z, R757CH2CH2CHO therm properties are also from Goldsmith. R42C3H5Y+R3OOH=C3H5OOHZ-1 1.030E+045 -10.600 7851.5 PLOG/ 0.01 1.91e+031 -7.23 1336.16/ PLOG/ 0.1 6.31e+042 -10.3 5568.88/ PLOG/ 1 1.03e+045 -10.6 7851.49/ PLOG/ 10 2.79e+037 -7.92 6497.86/ PLOG/ 100 4.73e+025 -4.13 2923.78/ R42C3H5Y+R3OOH=C2H3CHOZ+H2O 6.050E+005 1.390 595.1 PLOG/ 0.01 1.09 3.01 -3421.08/ PLOG/ 0.1 63.5 2.5 -2341.44/ PLOG/ 1 6.05e+005 1.39 595.059/ PLOG/ 10 3.1e+005 1.59 2677.55/ PLOG/ 100 5.07e-005 4.59 927.501/ R42C3H5Y+R3OOH=R755C2H3CH2OZ+R2OH 7.770E+017 -1.520 2379.2 PLOG/ 0.01 1.02e+013 -0.158 -1417.01/ PLOG/ 0.1 4.98e+014 -0.642 -349.128/ PLOG/ 1 7.77e+017 -1.52 2379.2/ PLOG/ 10 2.93e+015 -0.684 3615.32/ PLOG/ 100 1.64e+004 2.74 1144.38/ ! C3H5OOHZ allyl-hydroperoxide decomposition C3H5OOHZ-1=C2H3CHOZ+H2O 1.500E+040 -8.840 53179.2 PLOG/ 0.01 1.99e+050 -12.7 53531.9/ PLOG/ 0.1 4.72e+047 -11.5 54360.9/ PLOG/ 1 1.5e+040 -8.84 53179.2/ PLOG/ 10 2.54e+028 -5 49919.4/ PLOG/ 100 1.48e+016 -1.12 45949.3/ C3H5OOHZ-1=R755C2H3CH2OZ+R2OH 3.360E+046 -9.810 52468.5 PLOG/ 0.01 1.49e+058 -13.9 54266.9/ PLOG/ 0.1 1.8e+054 -12.4 54193.8/ PLOG/ 1 3.36e+046 -9.81 52468.5/ PLOG/ 10 2.39e+036 -6.54 49429/ PLOG/ 100 1.28e+027 -3.61 46333.1/ ! R755C2H3CH2OZ allyloxy decomposition R755C2H3CH2OZ=R10C2H3V+HCHO 1.070E+026 -4.560 24622.9 PLOG/ 0.001 7.26e+006 0.182 17815.5/ PLOG/ 0.01 6.97e+016 -2.5 20878.7/ PLOG/ 0.1 6.64e+023 -4.23 23565/ PLOG/ 1 1.07e+026 -4.56 24622.9/ PLOG/ 10 6.5e+029 -5.37 26645/ PLOG/ 100 4.63e+031 -5.59 28915.3/ PLOG/ 1000 8.52e+025 -3.61 27863.4/ DUPLICATE R755C2H3CH2OZ=R10C2H3V+HCHO 1.830E+034 -6.940 30690.4 PLOG/ 0.001 3.3e+009 -0.638 19747.8/ PLOG/ 0.01 3.36e+021 -3.9 23945.2/ PLOG/ 0.1 2.91e+029 -5.9 27249.7/ PLOG/ 1 1.83e+034 -6.94 30690.4/ PLOG/ 10 9.72e+033 -6.5 33002.5/ PLOG/ 100 2.68e+027 -4.26 33305.6/ PLOG/ 1000 8.81e+014 -0.326 31553.1/ DUPLICATE !R755C2H3CH2OZ=R756C2H3OCH2Z 1.510E+028 -5.400 18165.4 !R755C2H3CH2OZ=R757CH2CH2CHO 6.230E+012 -1.440 10829.2 R755C2H3CH2OZ=C2H3CHOZ+R1H 1.150E+025 -4.240 20311.2 PLOG/ 0.001 3e+015 -2.31 14667.9/ PLOG/ 0.01 1.5e+022 -3.96 18283/ PLOG/ 0.1 1.95e+023 -3.99 19143.3/ PLOG/ 1 1.15e+025 -4.24 20311.2/ PLOG/ 10 1.76e+028 -4.89 22765.2/ PLOG/ 100 1.41e+027 -4.28 23770.6/ PLOG/ 1000 2.57e+020 -2.06 22040.1/ DUPLICATE R755C2H3CH2OZ=C2H3CHOZ+R1H 8.600E+034 -7.110 28209.1 PLOG/ 0.001 4.93e+024 -5.05 20108.4/ PLOG/ 0.01 2.14e+028 -5.8 22219.4/ PLOG/ 0.1 1.93e+032 -6.64 25108.2/ PLOG/ 1 8.6e+034 -7.11 28209.1/ PLOG/ 10 2.17e+034 -6.64 30647.6/ PLOG/ 100 4.17e+028 -4.71 31231.9/ PLOG/ 1000 3.98e+018 -1.62 30129.8/ DUPLICATE R755C2H3CH2OZ=C2H4Z+R5CHO 1.070E+024 -4.160 18985.0 PLOG/ 0.001 6.62e+016 -2.84 13197/ PLOG/ 0.01 1.26e+020 -3.53 15469.2/ PLOG/ 0.1 2.13e+021 -3.64 16584.5/ PLOG/ 1 1.07e+024 -4.16 18985/ PLOG/ 10 8.42e+025 -4.4 22382.6/ PLOG/ 100 1.86e+021 -2.73 23658.8/ PLOG/ 1000 4.75e+008 1.14 20922.5/ DUPLICATE R755C2H3CH2OZ=C2H4Z+R5CHO 1.440E+036 -7.760 28007.8 PLOG/ 0.001 8.23e+026 -5.84 19356.9/ PLOG/ 0.01 1.32e+029 -6.21 21293.6/ PLOG/ 0.1 3.47e+032 -6.96 24197.3/ PLOG/ 1 1.44e+036 -7.76 28007.8/ PLOG/ 10 9.72e+037 -8.02 32394.6/ PLOG/ 100 2.43e+031 -5.81 34295.8/ PLOG/ 1000 3.73e+014 -0.726 32008.3/ DUPLICATE ! R756C2H3OCH2Z vinoxyl-methyl decomposition !R756C2H3OCH2Z=R10C2H3V+HCHO 1.830E+034 -6.940 30690.4 !R756C2H3OCH2Z=R757CH2CH2CHO 4.480E+025 -5.200 21532.2 !R756C2H3OCH2Z=C2H3CHOZ+R1H 8.600E+034 -7.110 28209.1 !R756C2H3OCH2Z=C2H4Z+R5CHO 1.440E+036 -7.760 28007.8 ! R757CH2CH2CHO formyl-ethyl decomposition !R757CH2CH2CHO=R10C2H3V+HCHO 8.040E+035 -8.310 46919.7 !R757CH2CH2CHO=C2H3CHOZ+R1H 7.580E+031 -6.630 37895.4 !R757CH2CH2CHO=C2H4Z+R5CHO 1.010E+034 -6.700 30018.1 R10C2H3V+HCHO=C2H3CHOZ+R1H 1.750E+007 1.450 3428.0 PLOG/ 0.001 2.6e+004 2.26 1510.3/ PLOG/ 0.01 5.13e+004 2.17 1675.54/ PLOG/ 0.1 3.99e+005 1.91 2218.34/ PLOG/ 1 1.75e+007 1.45 3428.01/ PLOG/ 10 1.35e+009 0.933 5172.99/ PLOG/ 100 2.24e+011 0.357 8001.32/ PLOG/ 1000 6.01e+005 2.09 7895.57/ R10C2H3V+HCHO=R5CHO+C2H4Z 1.420E+010 0.209 3934.2 PLOG/ 0.001 1.11e+007 1.09 1807.2/ PLOG/ 0.01 2.47e+007 0.993 1994.94/ PLOG/ 0.1 2.47e+008 0.704 2596.2/ PLOG/ 1 1.42e+010 0.209 3934.18/ PLOG/ 10 3.45e+013 -0.726 6944.28/ PLOG/ 100 3.31e+014 -0.866 10965.7/ PLOG/ 1000 16.5 3.17 9399.76/ !----------------------------------------------------------- !------------- END R42C3H5Y + HO2 MECHANISM ----------------- !----------------------------------------------------------- !----------------------------------------------------------- !------------- BEGIN R527C4H7Y + HO2 MECHANISM --------------- !----------------------------------------------------------- !Analogy to R42C3H5Y !R527C4H7Y+R3OOH=>C4H7OOHZ 4.0E+0015 -0.800 0.0 ! CO 3226 CN R527C4H7Y+R3OOH=C4H7OOHZ-1 0.515e+045 -10.6 7851.49 ! CO 3199 CN !1.03e+045/2 PLOG/ 0.01 0.955e+031 -7.23 1336.16/ !1.91e+031/2 PLOG/ 0.1 3.155e+042 -10.3 5568.88/ !6.31e+042/2 PLOG/ 1 0.515e+045 -10.6 7851.49/ !1.03e+045/2 PLOG/ 10 1.395e+037 -7.92 6497.86/ !2.79e+037/2 PLOG/ 100 2.365e+025 -4.13 2923.78/ !4.73e+025/2 R527C4H7Y+R3OOH=C4H7OOHZ-2 0.515e+045 -10.6 7851.49 ! CO 3199 CN !1.03e+045/2 PLOG/ 0.01 0.955e+031 -7.23 1336.16/ !1.91e+031/2 PLOG/ 0.1 3.155e+042 -10.3 5568.88/ !6.31e+042/2 PLOG/ 1 0.515e+045 -10.6 7851.49/ !1.03e+045/2 PLOG/ 10 1.395e+037 -7.92 6497.86/ !2.79e+037/2 PLOG/ 100 2.365e+025 -4.13 2923.78/ !4.73e+025/2 R527C4H7Y+R3OOH=C3H6COZ+H2O 3.025e+005 1.39 595.059 !Rate >10 times low than others !6.05e+005/2 PLOG/ 0.01 0.545 3.01 -3421.08/ !1.09/2 PLOG/ 0.1 31.75 2.5 -2341.44/ !63.5/2 PLOG/ 1 3.025e+005 1.39 595.059/ !6.05e+005/2 PLOG/ 10 1.55e+005 1.59 2677.55/ !3.1e+005/2 PLOG/ 100 2.535e-005 4.59 927.501/ !5.07e-005 R527C4H7Y+R3OOH=C3H5CHOZ+H2O 3.025e+005 1.39 595.059 !Rate >10 times low than others !6.05e+005/2 PLOG/ 0.01 0.545 3.01 -3421.08/ !1.09/2 PLOG/ 0.1 31.75 2.5 -2341.44/ !63.5/2 PLOG/ 1 3.025e+005 1.39 595.059/ !6.05e+005/2 PLOG/ 10 1.55e+005 1.59 2677.55/ !3.1e+005/2 PLOG/ 100 2.535e-005 4.59 927.501/ !5.07e-005 R527C4H7Y+R3OOH=R758C3H6CHOZ+R2OH 3.885e+017 -1.52 2379.2 !7.77e+017/2 PLOG/ 0.01 0.51e+013 -0.158 -1417.01/ !1.02e+013/2 PLOG/ 0.1 2.49e+014 -0.642 -349.128/ !4.98e+014/2 PLOG/ 1 3.885e+017 -1.52 2379.2/ !7.77e+017/2 PLOG/ 10 1.465e+015 -0.684 3615.32/ !2.93e+015/2 PLOG/ 100 0.82e+004 2.74 1144.38/ !1.64e+004/2 R527C4H7Y+R3OOH=R759C3H5CH2OZ+R2OH 3.885e+017 -1.52 2379.2 !7.77e+017/2 PLOG/ 0.01 0.51e+013 -0.158 -1417.01/ !1.02e+013/2 PLOG/ 0.1 2.49e+014 -0.642 -349.128/ !4.98e+014/2 PLOG/ 1 3.885e+017 -1.52 2379.2/ !7.77e+017/2 PLOG/ 10 1.465e+015 -0.684 3615.32/ !2.93e+015/2 PLOG/ 100 0.82e+004 2.74 1144.38/ !1.64e+004/2 ! C4H7OOHZ-1 allyl-hydroperoxide decomposition C4H7OOHZ-1=C3H6COZ+H2O 1.500E+040 -8.840 53179.2 PLOG/ 0.01 1.99e+050 -12.7 53531.9/ PLOG/ 0.1 4.72e+047 -11.5 54360.9/ PLOG/ 1 1.5e+040 -8.84 53179.2/ PLOG/ 10 2.54e+028 -5 49919.4/ PLOG/ 100 1.48e+016 -1.12 45949.3/ C4H7OOHZ-2=C3H5CHOZ+H2O 1.500E+040 -8.840 53179.2 PLOG/ 0.01 1.99e+050 -12.7 53531.9/ PLOG/ 0.1 4.72e+047 -11.5 54360.9/ PLOG/ 1 1.5e+040 -8.84 53179.2/ PLOG/ 10 2.54e+028 -5 49919.4/ PLOG/ 100 1.48e+016 -1.12 45949.3/ C4H7OOHZ-1=R758C3H6CHOZ+R2OH 3.360E+046 -9.810 52468.5 PLOG/ 0.01 1.49e+058 -13.9 54266.9/ PLOG/ 0.1 1.8e+054 -12.4 54193.8/ PLOG/ 1 3.36e+046 -9.81 52468.5/ PLOG/ 10 2.39e+036 -6.54 49429/ PLOG/ 100 1.28e+027 -3.61 46333.1/ C4H7OOHZ-2=R759C3H5CH2OZ+R2OH 3.360E+046 -9.810 52468.5 PLOG/ 0.01 1.49e+058 -13.9 54266.9/ PLOG/ 0.1 1.8e+054 -12.4 54193.8/ PLOG/ 1 3.36e+046 -9.81 52468.5/ PLOG/ 10 2.39e+036 -6.54 49429/ PLOG/ 100 1.28e+027 -3.61 46333.1/ ! R758C3H6CHOZ allyloxy decomposition R758C3H6CHOZ=R10C2H3V+CH3CHO 1.070E+026 -4.560 24622.9 PLOG/ 0.001 7.26e+006 0.182 17815.5/ PLOG/ 0.01 6.97e+016 -2.5 20878.7/ PLOG/ 0.1 6.64e+023 -4.23 23565/ PLOG/ 1 1.07e+026 -4.56 24622.9/ PLOG/ 10 6.5e+029 -5.37 26645/ PLOG/ 100 4.63e+031 -5.59 28915.3/ PLOG/ 1000 8.52e+025 -3.61 27863.4/ DUPLICATE R758C3H6CHOZ=R10C2H3V+CH3CHO 1.830E+034 -6.940 30690.4 PLOG/ 0.001 3.3e+009 -0.638 19747.8/ PLOG/ 0.01 3.36e+021 -3.9 23945.2/ PLOG/ 0.1 2.91e+029 -5.9 27249.7/ PLOG/ 1 1.83e+034 -6.94 30690.4/ PLOG/ 10 9.72e+033 -6.5 33002.5/ PLOG/ 100 2.68e+027 -4.26 33305.6/ PLOG/ 1000 8.81e+014 -0.326 31553.1/ DUPLICATE R758C3H6CHOZ=C3H6COZ+R1H 1.150E+025 -4.240 20311.2 PLOG/ 0.001 3e+015 -2.31 14667.9/ PLOG/ 0.01 1.5e+022 -3.96 18283/ PLOG/ 0.1 1.95e+023 -3.99 19143.3/ PLOG/ 1 1.15e+025 -4.24 20311.2/ PLOG/ 10 1.76e+028 -4.89 22765.2/ PLOG/ 100 1.41e+027 -4.28 23770.6/ PLOG/ 1000 2.57e+020 -2.06 22040.1/ DUPLICATE R758C3H6CHOZ=C3H6COZ+R1H 8.600E+034 -7.110 28209.1 PLOG/ 0.001 4.93e+024 -5.05 20108.4/ PLOG/ 0.01 2.14e+028 -5.8 22219.4/ PLOG/ 0.1 1.93e+032 -6.64 25108.2/ PLOG/ 1 8.6e+034 -7.11 28209.1/ PLOG/ 10 2.17e+034 -6.64 30647.6/ PLOG/ 100 4.17e+028 -4.71 31231.9/ PLOG/ 1000 3.98e+018 -1.62 30129.8/ DUPLICATE R758C3H6CHOZ=C2H4Z+R14CH3CO 1.070E+024 -4.160 18985.0 PLOG/ 0.001 6.62e+016 -2.84 13197/ PLOG/ 0.01 1.26e+020 -3.53 15469.2/ PLOG/ 0.1 2.13e+021 -3.64 16584.5/ PLOG/ 1 1.07e+024 -4.16 18985/ PLOG/ 10 8.42e+025 -4.4 22382.6/ PLOG/ 100 1.86e+021 -2.73 23658.8/ PLOG/ 1000 4.75e+008 1.14 20922.5/ DUPLICATE R758C3H6CHOZ=C2H4Z+R14CH3CO 1.440E+036 -7.760 28007.8 PLOG/ 0.001 8.23e+026 -5.84 19356.9/ PLOG/ 0.01 1.32e+029 -6.21 21293.6/ PLOG/ 0.1 3.47e+032 -6.96 24197.3/ PLOG/ 1 1.44e+036 -7.76 28007.8/ PLOG/ 10 9.72e+037 -8.02 32394.6/ PLOG/ 100 2.43e+031 -5.81 34295.8/ PLOG/ 1000 3.73e+014 -0.726 32008.3/ DUPLICATE !The following reaction is an analogy to i-C3H7O → CH3CHO + ·CH3 !Curran Int. J. Chem. Kinet., 38: 250–275. R758C3H6CHOZ=R4CH3+C2H3CHOZ 5.33e+019 -1.70 17140.0 ! R759C3H5CH2OZ allyloxy decomposition R759C3H5CH2OZ=R760C3H5V+HCHO 1.070E+026 -4.560 24622.9 PLOG/ 0.001 7.26e+006 0.182 17815.5/ PLOG/ 0.01 6.97e+016 -2.5 20878.7/ PLOG/ 0.1 6.64e+023 -4.23 23565/ PLOG/ 1 1.07e+026 -4.56 24622.9/ PLOG/ 10 6.5e+029 -5.37 26645/ PLOG/ 100 4.63e+031 -5.59 28915.3/ PLOG/ 1000 8.52e+025 -3.61 27863.4/ DUPLICATE R759C3H5CH2OZ=R760C3H5V+HCHO 1.830E+034 -6.940 30690.4 PLOG/ 0.001 3.3e+009 -0.638 19747.8/ PLOG/ 0.01 3.36e+021 -3.9 23945.2/ PLOG/ 0.1 2.91e+029 -5.9 27249.7/ PLOG/ 1 1.83e+034 -6.94 30690.4/ PLOG/ 10 9.72e+033 -6.5 33002.5/ PLOG/ 100 2.68e+027 -4.26 33305.6/ PLOG/ 1000 8.81e+014 -0.326 31553.1/ DUPLICATE R759C3H5CH2OZ=C3H5CHOZ+R1H 1.150E+025 -4.240 20311.2 PLOG/ 0.001 3e+015 -2.31 14667.9/ PLOG/ 0.01 1.5e+022 -3.96 18283/ PLOG/ 0.1 1.95e+023 -3.99 19143.3/ PLOG/ 1 1.15e+025 -4.24 20311.2/ PLOG/ 10 1.76e+028 -4.89 22765.2/ PLOG/ 100 1.41e+027 -4.28 23770.6/ PLOG/ 1000 2.57e+020 -2.06 22040.1/ DUPLICATE R759C3H5CH2OZ=C3H5CHOZ+R1H 8.600E+034 -7.110 28209.1 PLOG/ 0.001 4.93e+024 -5.05 20108.4/ PLOG/ 0.01 2.14e+028 -5.8 22219.4/ PLOG/ 0.1 1.93e+032 -6.64 25108.2/ PLOG/ 1 8.6e+034 -7.11 28209.1/ PLOG/ 10 2.17e+034 -6.64 30647.6/ PLOG/ 100 4.17e+028 -4.71 31231.9/ PLOG/ 1000 3.98e+018 -1.62 30129.8/ DUPLICATE R759C3H5CH2OZ=C3H6Y+R5CHO 1.070E+024 -4.160 18985.0 PLOG/ 0.001 6.62e+016 -2.84 13197/ PLOG/ 0.01 1.26e+020 -3.53 15469.2/ PLOG/ 0.1 2.13e+021 -3.64 16584.5/ PLOG/ 1 1.07e+024 -4.16 18985/ PLOG/ 10 8.42e+025 -4.4 22382.6/ PLOG/ 100 1.86e+021 -2.73 23658.8/ PLOG/ 1000 4.75e+008 1.14 20922.5/ DUPLICATE R759C3H5CH2OZ=C3H6Y+R5CHO 1.440E+036 -7.760 28007.8 PLOG/ 0.001 8.23e+026 -5.84 19356.9/ PLOG/ 0.01 1.32e+029 -6.21 21293.6/ PLOG/ 0.1 3.47e+032 -6.96 24197.3/ PLOG/ 1 1.44e+036 -7.76 28007.8/ PLOG/ 10 9.72e+037 -8.02 32394.6/ PLOG/ 100 2.43e+031 -5.81 34295.8/ PLOG/ 1000 3.73e+014 -0.726 32008.3/ DUPLICATE R760C3H5V=>R4CH3+C2H2T 2.0E+0013 0.000 34500.0 ! DE 2171 CN R760C3H5V+HCHO=C3H5CHOZ+R1H 1.750E+007 1.450 3428.0 PLOG/ 0.001 2.6e+004 2.26 1510.3/ PLOG/ 0.01 5.13e+004 2.17 1675.54/ PLOG/ 0.1 3.99e+005 1.91 2218.34/ PLOG/ 1 1.75e+007 1.45 3428.01/ PLOG/ 10 1.35e+009 0.933 5172.99/ PLOG/ 100 2.24e+011 0.357 8001.32/ PLOG/ 1000 6.01e+005 2.09 7895.57/ R760C3H5V+HCHO=R5CHO+C3H6Y 1.420E+010 0.209 3934.2 PLOG/ 0.001 1.11e+007 1.09 1807.2/ PLOG/ 0.01 2.47e+007 0.993 1994.94/ PLOG/ 0.1 2.47e+008 0.704 2596.2/ PLOG/ 1 1.42e+010 0.209 3934.18/ PLOG/ 10 3.45e+013 -0.726 6944.28/ PLOG/ 100 3.31e+014 -0.866 10965.7/ PLOG/ 1000 16.5 3.17 9399.76/ !Decomposition of C3H6COZ C3H6COZ+R1H=>H2+C2H2T+CH2COZ+R1H 2.7E+0007 2.000 5000.0 ! FCO 3487 C3H6COZ+R2OH=>H2O+C2H2T+CH2COZ+R1H 7.8E+0006 2.000 -765.0 ! FCO 3488 C3H6COZ+R3OOH=>H2O2+C2H2T+CH2COZ+R1H 1.2E+0012 0.000 15500.0 ! FCO 3489 C3H6COZ+R4CH3=>CH4+C2H2T+CH2COZ+R1H 6.0E+0011 0.000 9600.0 ! FCO 3490 C3H6COZ+R8CH3OO=>CH3OOH+C2H2T+CH2COZ+R1H 6.0E+0011 0.000 9600.0 ! FCO 3491 C3H6COZ+R11C2H5=>C2H6+C2H2T+CH2COZ+R1H 6.0E+0011 0.000 11000.0 ! FCO 3492 !TSANG J. Phys. Chem. Ref. Data 20, 221 (1991) !R42C3H5Y+R5CHO=>C3H5CHOZ 1.21E+013 0.000 0.0 !R42C3H5Y+R5CHO=>C3H6Y+B2CO 6.03E+013 0.000 0.0 ! R756C2H3OCH2Z vinoxyl-methyl decomposition ! R757CH2CH2CHO formyl-ethyl decomposition !----------------------------------------------------------- !------------- R527C4H7Y + HO2 MECHANISM ----------------- !----------------------------------------------------------- !----------------------------------------------------------- !------------- BEGIN R761C5H9X + HO2 MECHANISM --------------- !----------------------------------------------------------- C5H10Z=>R1H+R761C5H9X 1.7E+0014 0.000 83437.2 ! UI 7 KB C5H10Z+O2=R3OOH+R761C5H9X 1.4E+0012 0.000 34379.9 ! BI 10 CN C5H10Z+C5H10Z=>R54C5H11+R761C5H9X 7.4E+0013 0.000 51300.0 ! BI 13 CN C5H10Z+C5H10Z=>R29C5H11+R761C5H9X 3.8E+0014 0.000 54200.0 ! BI 14 CN !R761C5H9X=>R4CH3+C4H6Z2 6.5E+0012 0.000 38200.0 ! DE 2156 CN !Exgas rule R761C5H9X=>R4CH3+C4H6Z2 1.3E+0013 0.000 38200.0 ! DE 2156 CN B1O+C5H10Z=>R2OH+R761C5H9X 8.8E+0010 0.700 3250.0 ! ME 3118 CW C5H10Z+R1H=>H2+R761C5H9X 3.376E+05 2.360 207.0 ! ME 3122 CN !H abstration by OH Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 C5H10Z+R2OH=>H2O+R761C5H9X 1.95E+0005 2.500 729.3 ! ME 3126 CN C5H10Z+R3OOH=>H2O2+R761C5H9X 6.4E+0003 2.600 12400.0 ! ME 3130 CN C5H10Z+R4CH3=>CH4+R761C5H9X 1.0E+0011 0.000 7300.0 ! ME 3134 CN C5H10Z+R5CHO=>HCHO+R761C5H9X 1.1E+0009 1.300 15500.0 ! ME 3138 CN C5H10Z+R6CH2OH=>CH3OH+R761C5H9X 3.6E+0001 2.950 10000.0 ! ME 3142 CN !C5H10Z+R7CH3O=>CH3OH+R761C5H9X 1.8E+0012 0.000 1200.0 ! ME 3146 CN !K. Zhang et al. / Combustion and Flame 162 (2015) 4194–4207 C5H10Z+R7CH3O=>CH3OH+R761C5H9X 4.000E+01 2.900 8609.0 ! ME 3146 CN C5H10Z+R8CH3OO=>CH3OOH+R761C5H9X 1.0E+0012 0.000 14550.0 ! ME 3150 CN C5H10Z+R11C2H5=>C2H6+R761C5H9X 1.5E+0000 3.500 4140.0 ! ME 3154 CN C5H10Z+R144C3H7=>C3H8+R761C5H9X 4.4E-0002 4.000 7360.0 ! ME 3186 CN C5H10Z+R734C4H9=>C4H10+R761C5H9X 2.0E-0005 4.900 6120.0 ! ME 3190 CN R1H+R761C5H9X=>C5H10Z 8.2E+0012 0.000 0.0 ! CO 3193 KB !Start of + HO2 MECHANISM R761C5H9X+R3OOH=C5H9OOHZ-1 0.515e+045 -10.6 7851.49 ! CO 3199 CN !1.03e+045/2 PLOG/ 0.01 0.955e+031 -7.23 1336.16/ !1.91e+031/2 PLOG/ 0.1 3.155e+042 -10.3 5568.88/ !6.31e+042/2 PLOG/ 1 0.515e+045 -10.6 7851.49/ !1.03e+045/2 PLOG/ 10 1.395e+037 -7.92 6497.86/ !2.79e+037/2 PLOG/ 100 2.365e+025 -4.13 2923.78/ !4.73e+025/2 R761C5H9X+R3OOH=C5H9OOHZ-2 0.515e+045 -10.6 7851.49 ! CO 3199 CN !1.03e+045/2 PLOG/ 0.01 0.955e+031 -7.23 1336.16/ !1.91e+031/2 PLOG/ 0.1 3.155e+042 -10.3 5568.88/ !6.31e+042/2 PLOG/ 1 0.515e+045 -10.6 7851.49/ !1.03e+045/2 PLOG/ 10 1.395e+037 -7.92 6497.86/ !2.79e+037/2 PLOG/ 100 2.365e+025 -4.13 2923.78/ !4.73e+025/2 R761C5H9X+R3OOH=C4H8COZ+H2O 3.025e+005 1.39 595.059 !Rate >10 times low than others !6.05e+005/2 PLOG/ 0.01 0.545 3.01 -3421.08/ !1.09/2 PLOG/ 0.1 31.75 2.5 -2341.44/ !63.5/2 PLOG/ 1 3.025e+005 1.39 595.059/ !6.05e+005/2 PLOG/ 10 1.55e+005 1.59 2677.55/ !3.1e+005/2 PLOG/ 100 2.535e-005 4.59 927.501/ !5.07e-005 R761C5H9X+R3OOH=C4H7CHOZ+H2O 3.025e+005 1.39 595.059 !Rate >10 times low than others !6.05e+005/2 PLOG/ 0.01 0.545 3.01 -3421.08/ !1.09/2 PLOG/ 0.1 31.75 2.5 -2341.44/ !63.5/2 PLOG/ 1 3.025e+005 1.39 595.059/ !6.05e+005/2 PLOG/ 10 1.55e+005 1.59 2677.55/ !3.1e+005/2 PLOG/ 100 2.535e-005 4.59 927.501/ !5.07e-005 R761C5H9X+R3OOH=R762C4H8CHOZ+R2OH 3.885e+017 -1.52 2379.2 !7.77e+017/2 PLOG/ 0.01 0.51e+013 -0.158 -1417.01/ !1.02e+013/2 PLOG/ 0.1 2.49e+014 -0.642 -349.128/ !4.98e+014/2 PLOG/ 1 3.885e+017 -1.52 2379.2/ !7.77e+017/2 PLOG/ 10 1.465e+015 -0.684 3615.32/ !2.93e+015/2 PLOG/ 100 0.82e+004 2.74 1144.38/ !1.64e+004/2 R761C5H9X+R3OOH=R763C4H7CH2OZ+R2OH 3.885e+017 -1.52 2379.2 !7.77e+017/2 PLOG/ 0.01 0.51e+013 -0.158 -1417.01/ !1.02e+013/2 PLOG/ 0.1 2.49e+014 -0.642 -349.128/ !4.98e+014/2 PLOG/ 1 3.885e+017 -1.52 2379.2/ !7.77e+017/2 PLOG/ 10 1.465e+015 -0.684 3615.32/ !2.93e+015/2 PLOG/ 100 0.82e+004 2.74 1144.38/ !1.64e+004/2 ! C5H9OOHZ-1 allyl-hydroperoxide decomposition C5H9OOHZ-1=C4H8COZ+H2O 1.500E+040 -8.840 53179.2 PLOG/ 0.01 1.99e+050 -12.7 53531.9/ PLOG/ 0.1 4.72e+047 -11.5 54360.9/ PLOG/ 1 1.5e+040 -8.84 53179.2/ PLOG/ 10 2.54e+028 -5 49919.4/ PLOG/ 100 1.48e+016 -1.12 45949.3/ C5H9OOHZ-2=C4H7CHOZ+H2O 1.500E+040 -8.840 53179.2 PLOG/ 0.01 1.99e+050 -12.7 53531.9/ PLOG/ 0.1 4.72e+047 -11.5 54360.9/ PLOG/ 1 1.5e+040 -8.84 53179.2/ PLOG/ 10 2.54e+028 -5 49919.4/ PLOG/ 100 1.48e+016 -1.12 45949.3/ C5H9OOHZ-1=R762C4H8CHOZ+R2OH 3.360E+046 -9.810 52468.5 PLOG/ 0.01 1.49e+058 -13.9 54266.9/ PLOG/ 0.1 1.8e+054 -12.4 54193.8/ PLOG/ 1 3.36e+046 -9.81 52468.5/ PLOG/ 10 2.39e+036 -6.54 49429/ PLOG/ 100 1.28e+027 -3.61 46333.1/ C5H9OOHZ-2=R763C4H7CH2OZ+R2OH 3.360E+046 -9.810 52468.5 PLOG/ 0.01 1.49e+058 -13.9 54266.9/ PLOG/ 0.1 1.8e+054 -12.4 54193.8/ PLOG/ 1 3.36e+046 -9.81 52468.5/ PLOG/ 10 2.39e+036 -6.54 49429/ PLOG/ 100 1.28e+027 -3.61 46333.1/ ! R762C4H8CHOZ allyloxy decomposition R762C4H8CHOZ=R10C2H3V+C2H5CHO 1.070E+026 -4.560 24622.9 PLOG/ 0.001 7.26e+006 0.182 17815.5/ PLOG/ 0.01 6.97e+016 -2.5 20878.7/ PLOG/ 0.1 6.64e+023 -4.23 23565/ PLOG/ 1 1.07e+026 -4.56 24622.9/ PLOG/ 10 6.5e+029 -5.37 26645/ PLOG/ 100 4.63e+031 -5.59 28915.3/ PLOG/ 1000 8.52e+025 -3.61 27863.4/ DUPLICATE R762C4H8CHOZ=R10C2H3V+C2H5CHO 1.830E+034 -6.940 30690.4 PLOG/ 0.001 3.3e+009 -0.638 19747.8/ PLOG/ 0.01 3.36e+021 -3.9 23945.2/ PLOG/ 0.1 2.91e+029 -5.9 27249.7/ PLOG/ 1 1.83e+034 -6.94 30690.4/ PLOG/ 10 9.72e+033 -6.5 33002.5/ PLOG/ 100 2.68e+027 -4.26 33305.6/ PLOG/ 1000 8.81e+014 -0.326 31553.1/ DUPLICATE R762C4H8CHOZ=C4H8COZ+R1H 1.150E+025 -4.240 20311.2 PLOG/ 0.001 3e+015 -2.31 14667.9/ PLOG/ 0.01 1.5e+022 -3.96 18283/ PLOG/ 0.1 1.95e+023 -3.99 19143.3/ PLOG/ 1 1.15e+025 -4.24 20311.2/ PLOG/ 10 1.76e+028 -4.89 22765.2/ PLOG/ 100 1.41e+027 -4.28 23770.6/ PLOG/ 1000 2.57e+020 -2.06 22040.1/ DUPLICATE R762C4H8CHOZ=C4H8COZ+R1H 8.600E+034 -7.110 28209.1 PLOG/ 0.001 4.93e+024 -5.05 20108.4/ PLOG/ 0.01 2.14e+028 -5.8 22219.4/ PLOG/ 0.1 1.93e+032 -6.64 25108.2/ PLOG/ 1 8.6e+034 -7.11 28209.1/ PLOG/ 10 2.17e+034 -6.64 30647.6/ PLOG/ 100 4.17e+028 -4.71 31231.9/ PLOG/ 1000 3.98e+018 -1.62 30129.8/ DUPLICATE R762C4H8CHOZ=C2H4Z+R713C2H5CO 1.070E+024 -4.160 18985.0 PLOG/ 0.001 6.62e+016 -2.84 13197/ PLOG/ 0.01 1.26e+020 -3.53 15469.2/ PLOG/ 0.1 2.13e+021 -3.64 16584.5/ PLOG/ 1 1.07e+024 -4.16 18985/ PLOG/ 10 8.42e+025 -4.4 22382.6/ PLOG/ 100 1.86e+021 -2.73 23658.8/ PLOG/ 1000 4.75e+008 1.14 20922.5/ DUPLICATE R762C4H8CHOZ=C2H4Z+R713C2H5CO 1.440E+036 -7.760 28007.8 PLOG/ 0.001 8.23e+026 -5.84 19356.9/ PLOG/ 0.01 1.32e+029 -6.21 21293.6/ PLOG/ 0.1 3.47e+032 -6.96 24197.3/ PLOG/ 1 1.44e+036 -7.76 28007.8/ PLOG/ 10 9.72e+037 -8.02 32394.6/ PLOG/ 100 2.43e+031 -5.81 34295.8/ PLOG/ 1000 3.73e+014 -0.726 32008.3/ DUPLICATE !The following reaction is an analogy to i-C3H7O → CH3CHO + ·CH3 !Curran Int. J. Chem. Kinet., 38: 250–275. R762C4H8CHOZ=R11C2H5+C2H3CHOZ 5.33e+019 -1.70 17140.0 ! R763C4H7CH2OZ allyloxy decomposition R763C4H7CH2OZ=R73C4H7V+HCHO 1.070E+026 -4.560 24622.9 PLOG/ 0.001 7.26e+006 0.182 17815.5/ PLOG/ 0.01 6.97e+016 -2.5 20878.7/ PLOG/ 0.1 6.64e+023 -4.23 23565/ PLOG/ 1 1.07e+026 -4.56 24622.9/ PLOG/ 10 6.5e+029 -5.37 26645/ PLOG/ 100 4.63e+031 -5.59 28915.3/ PLOG/ 1000 8.52e+025 -3.61 27863.4/ DUPLICATE R763C4H7CH2OZ=R73C4H7V+HCHO 1.830E+034 -6.940 30690.4 PLOG/ 0.001 3.3e+009 -0.638 19747.8/ PLOG/ 0.01 3.36e+021 -3.9 23945.2/ PLOG/ 0.1 2.91e+029 -5.9 27249.7/ PLOG/ 1 1.83e+034 -6.94 30690.4/ PLOG/ 10 9.72e+033 -6.5 33002.5/ PLOG/ 100 2.68e+027 -4.26 33305.6/ PLOG/ 1000 8.81e+014 -0.326 31553.1/ DUPLICATE R763C4H7CH2OZ=C4H7CHOZ+R1H 1.150E+025 -4.240 20311.2 PLOG/ 0.001 3e+015 -2.31 14667.9/ PLOG/ 0.01 1.5e+022 -3.96 18283/ PLOG/ 0.1 1.95e+023 -3.99 19143.3/ PLOG/ 1 1.15e+025 -4.24 20311.2/ PLOG/ 10 1.76e+028 -4.89 22765.2/ PLOG/ 100 1.41e+027 -4.28 23770.6/ PLOG/ 1000 2.57e+020 -2.06 22040.1/ DUPLICATE R763C4H7CH2OZ=C4H7CHOZ+R1H 8.600E+034 -7.110 28209.1 PLOG/ 0.001 4.93e+024 -5.05 20108.4/ PLOG/ 0.01 2.14e+028 -5.8 22219.4/ PLOG/ 0.1 1.93e+032 -6.64 25108.2/ PLOG/ 1 8.6e+034 -7.11 28209.1/ PLOG/ 10 2.17e+034 -6.64 30647.6/ PLOG/ 100 4.17e+028 -4.71 31231.9/ PLOG/ 1000 3.98e+018 -1.62 30129.8/ DUPLICATE R763C4H7CH2OZ=C4H8Y+R5CHO 1.070E+024 -4.160 18985.0 PLOG/ 0.001 6.62e+016 -2.84 13197/ PLOG/ 0.01 1.26e+020 -3.53 15469.2/ PLOG/ 0.1 2.13e+021 -3.64 16584.5/ PLOG/ 1 1.07e+024 -4.16 18985/ PLOG/ 10 8.42e+025 -4.4 22382.6/ PLOG/ 100 1.86e+021 -2.73 23658.8/ PLOG/ 1000 4.75e+008 1.14 20922.5/ DUPLICATE R763C4H7CH2OZ=C4H8Y+R5CHO 1.440E+036 -7.760 28007.8 PLOG/ 0.001 8.23e+026 -5.84 19356.9/ PLOG/ 0.01 1.32e+029 -6.21 21293.6/ PLOG/ 0.1 3.47e+032 -6.96 24197.3/ PLOG/ 1 1.44e+036 -7.76 28007.8/ PLOG/ 10 9.72e+037 -8.02 32394.6/ PLOG/ 100 2.43e+031 -5.81 34295.8/ PLOG/ 1000 3.73e+014 -0.726 32008.3/ DUPLICATE R73C4H7V+HCHO=C4H7CHOZ+R1H 1.750E+007 1.450 3428.0 PLOG/ 0.001 2.6e+004 2.26 1510.3/ PLOG/ 0.01 5.13e+004 2.17 1675.54/ PLOG/ 0.1 3.99e+005 1.91 2218.34/ PLOG/ 1 1.75e+007 1.45 3428.01/ PLOG/ 10 1.35e+009 0.933 5172.99/ PLOG/ 100 2.24e+011 0.357 8001.32/ PLOG/ 1000 6.01e+005 2.09 7895.57/ R73C4H7V+HCHO=R5CHO+C4H8Y 1.420E+010 0.209 3934.2 PLOG/ 0.001 1.11e+007 1.09 1807.2/ PLOG/ 0.01 2.47e+007 0.993 1994.94/ PLOG/ 0.1 2.47e+008 0.704 2596.2/ PLOG/ 1 1.42e+010 0.209 3934.18/ PLOG/ 10 3.45e+013 -0.726 6944.28/ PLOG/ 100 3.31e+014 -0.866 10965.7/ PLOG/ 1000 16.5 3.17 9399.76/ !----------------------------------------------------------- !------------- R761C5H9X + HO2 MECHANISM ----------------- !----------------------------------------------------------- ! dismutations : R32C3H7OO+R3OOH=>C3H7OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3227 CN R33C4H9OO+R3OOH=>C4H9OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3228 CN R34C6H11OOZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3229 CN R38C6H11OOZ+R3OOH=>C6H11OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3230 CN R39C6H11OOZ+R3OOH=>C6H11OOHZ-2+O2 2.0E+0011 0.000 -1300.0 ! DI 3231 CN R40C6H11OOZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3232 CN R41C6H11OOZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3233 CN R43C6H13OO+R3OOH=>C6H13OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3234 CN R44C6H13OO+R3OOH=>C6H13OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3235 CN R46C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3236 CN R49C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3237 CN R53C5H11OO+R3OOH=>C5H11OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3238 CN R55C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3239 CN R58C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3240 CN R67C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3241 CN R68C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3242 CN R69C6H10OOHX+R3OOH=>C6H11OOHZ+O2 2.5E+0010 1.000 3460.0 ! DI 3243 CN R70C6H10OOHV+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3244 CN R72C4H7OOZ+R3OOH=>C4H7OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3245 CN R74C6H10OOHV+R3OOH=>C6H11OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3246 CN R75C6H10OOHV+R3OOH=>C6H11OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3247 CN R76C6H10OOHZ+R3OOH=>C6H11OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3248 CN R77C6H10OOHZ+R3OOH=>C6H11OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3249 CN R78C6H10OOHZ+R3OOH=>C6H11OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3250 CN R79C6H10OOHV+R3OOH=>C6H11OOHZ-2+O2 2.0E+0011 0.000 -1300.0 ! DI 3251 CN R80C6H10OOHV+R3OOH=>C6H11OOHZ-2+O2 2.0E+0011 0.000 -1300.0 ! DI 3252 CN R81C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3253 CN R82C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3254 CN R83C6H10OOHX+R3OOH=>C6H11OOHZ+O2 2.5E+0010 1.000 3460.0 ! DI 3255 CN R84C6H10OOHV+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3256 CN R85C6H10OOHV+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3257 CN R86C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3258 CN R87C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3259 CN R88C6H10OOHX+R3OOH=>C6H11OOHZ+O2 2.5E+0010 1.000 3460.0 ! DI 3260 CN R89C6H10OOHV+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3261 CN R90C6H10OOHV+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3262 CN R91C3H5OOZ+R3OOH=>C3H5OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3263 CN R101C6H13OO+R3OOH=>C6H13OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3264 CN R107C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3265 CN R110C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3266 CN R117C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3267 CN R118C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3268 CN R121C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3269 CN R128C5H11OO+R3OOH=>C5H11OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3270 CN R135C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3271 CN R136C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3272 CN R143C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3273 CN R145C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3274 CN R148C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3275 CN R158C6H10OOHV+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3276 CN R162C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3277 CN R164C4H9COOO+R3OOH=>C4H9COOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3278 CN R175C6H10OOHX+R3OOH=>C6H11OOHZ-1+O2 2.5E+0010 1.000 3460.0 ! DI 3279 CN R177C6H10OOHZ+R3OOH=>C6H11OOHZ-2+O2 2.0E+0011 0.000 -1300.0 ! DI 3280 CN R178C6H10OOHZ+R3OOH=>C6H11OOHZ-2+O2 2.0E+0011 0.000 -1300.0 ! DI 3281 CN R187C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3282 CN R193C6H10OOHZ+R3OOH=>C6H11OOHZ+O2 2.0E+0011 0.000 -1300.0 ! DI 3283 CN R229C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3284 CN R231C3H6OHOO+R3OOH=>C3H6OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3285 CN R236C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3286 CN R237C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3287 CN R256C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3288 CN R257C3H6OHOO+R3OOH=>C3H6OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3289 CN R262C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3290 CN R263C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3291 CN R291C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3292 CN R305C3H7OO+R3OOH=>C3H7OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3293 CN R311C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3294 CN R312C4H9OO+R3OOH=>C4H9OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3295 CN R317C7H15OO+R3OOH=>C7H15OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3296 CN R318C5H11OO+R3OOH=>C5H11OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3297 CN R325C4H8CHOOO+R3OOH=>C4H8CHOOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3298 CN R330C4H8CHOOO+R3OOH=>C4H8CHOOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3299 CN R336C4H8CHOOO+R3OOH=>C4H8CHOOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3300 CN R344C4H7OOZ+R3OOH=>C4H7OOHZ-1+O2 2.0E+0011 0.000 -1300.0 ! DI 3301 CN R351C4H8CHOOO+R3OOH=>C4H8CHOOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3302 CN R356C4H9OO+R3OOH=>C4H9OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3303 CN R374C3H6OHOO+R3OOH=>C3H6OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3304 CN R376C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3305 CN R388C6H12OHOO+R3OOH=>C6H12OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3306 CN R405C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3307 CN R443C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3308 CN R452C5H11OO+R3OOH=>C5H11OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3309 CN R508C5H11OO+R3OOH=>C5H11OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3310 CN R520C2H4CHOOO+R3OOH=>C2H4CHOOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3311 CN R648C2H5COOO+R3OOH=>C2H5COOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3312 CN R656C2H4CHOOO+R3OOH=>C2H4CHOOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3313 CN R657C4H7OOZ+R3OOH=>C4H7OOHZ-2+O2 2.0E+0011 0.000 -1300.0 ! DI 3314 CN R666C3H6OHOO+R3OOH=>C3H6OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3315 CN R676C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3316 CN R685C3H6OHOO+R3OOH=>C3H6OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3317 CN R687C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3318 CN R692C4H8OHOO+R3OOH=>C4H8OHOOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3319 CN R701C4H9OO+R3OOH=>C4H9OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3320 CN R703C5H11OO+R3OOH=>C5H11OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3321 CN R708C5H11OO+R3OOH=>C5H11OOH+O2 2.0E+0011 0.000 -1300.0 ! DI 3322 CN !R42C3H5Y+R3OOH=>C3H6Y+O2 2.5E+0010 1.000 3460.0 ! DI 3323 CN !Baulch et al. Journal of Physical and Chemical Reference Data 23, 847 (1994) C3H6Y+O2<=>R42C3H5Y+R3OOH 1.930E+012 0.000 39100.0 ! DI 3323 CN R167C4H6OOHX+R3OOH=>C4H7OOHZ+O2 2.5E+0010 1.000 3460.0 ! DI 3324 CN R173C3H4OOHX+R3OOH=>C3H5OOHZ-1+O2 2.5E+0010 1.000 3460.0 ! DI 3325 CN !R527C4H7Y+R3OOH=>C4H8Y+O2 2.5E+0010 1.000 3460.0 ! DI 3326 CN !Baulch et al. Journal of Physical and Chemical Reference Data 23, 847 (1994) C4H8Y+O2<=>R527C4H7Y+R3OOH 1.930E+012 0.000 39100.0 ! DI 3326 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition C7H14OOZ=>R7CH3O+C2H3CHOZ+R4CH3+C2H4Z 1.5E+0016 0.000 42000.0 ! DOO 2805 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ ! Hydroperoxide decomposition C6H11OOHZ=>R2OH+CH3CHO+C2H4Z+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2806 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ !More realistic !C6H11OOHZ-1=>R2OH+C2H3CHOZ+R19C3H7 1.5E+0016 0.000 42000.0 ! DKH 2806 !C6H11OOHZ-1=>R2OH+C5H9CHOZ+R1H 1.5E+0016 0.000 42000.0 ! DKH 2806 !REF: Goldsmith et al.JPCA 2012, 116, 3325−3346 C6H11OOHZ-1=H2O+C5H10COZ 1.5e+040 -8.84 53179.2 !Rate >1000 times low than others PLOG/ 0.01 1.99e+050 -12.7 53531.9/ PLOG/ 0.1 4.72e+047 -11.5 54360.9/ PLOG/ 1 1.5e+040 -8.84 53179.2/ PLOG/ 10 2.54e+028 -5 49919.4/ PLOG/ 100 1.48e+016 -1.12 45949.3/ C6H11OOHZ-2=H2O+C5H9CHOZ 1.5e+040 -8.84 53179.2 !Rate >1000 times low than others PLOG/ 0.01 1.99e+050 -12.7 53531.9/ PLOG/ 0.1 4.72e+047 -11.5 54360.9/ PLOG/ 1 1.5e+040 -8.84 53179.2/ PLOG/ 10 2.54e+028 -5 49919.4/ PLOG/ 100 1.48e+016 -1.12 45949.3/ C6H11OOHZ-1=R2OH+R753C5H11COZ 3.36e+046 -9.81 52468.5 PLOG/ 0.01 1.49e+058 -13.9 54266.9/ PLOG/ 0.1 1.8e+054 -12.4 54193.8/ PLOG/ 1 3.36e+046 -9.81 52468.5/ PLOG/ 10 2.39e+036 -6.54 49429/ PLOG/ 100 1.28e+027 -3.61 46333.1/ C6H11OOHZ-2=R2OH+R754C5H11COZ 3.36e+046 -9.81 52468.5 PLOG/ 0.01 1.49e+058 -13.9 54266.9/ PLOG/ 0.1 1.8e+054 -12.4 54193.8/ PLOG/ 1 3.36e+046 -9.81 52468.5/ PLOG/ 10 2.39e+036 -6.54 49429/ PLOG/ 100 1.28e+027 -3.61 46333.1/ R753C5H11COZ=R1H+C5H10COZ 1.15e+025 -4.24 20311.2 PLOG/ 0.001 3e+015 -2.31 14667.9/ PLOG/ 0.01 1.5e+022 -3.96 18283/ PLOG/ 0.1 1.95e+023 -3.99 19143.3/ PLOG/ 1 1.15e+025 -4.24 20311.2/ PLOG/ 10 1.76e+028 -4.89 22765.2/ PLOG/ 100 1.41e+027 -4.28 23770.6/ PLOG/ 1000 2.57e+020 -2.06 22040.1/ DUPLICATE R753C5H11COZ=R1H+C5H10COZ 8.600E+034 -7.110 28209.1 PLOG/ 0.001 4.93e+024 -5.05 20108.4/ PLOG/ 0.01 2.14e+028 -5.8 22219.4/ PLOG/ 0.1 1.93e+032 -6.64 25108.2/ PLOG/ 1 8.6e+034 -7.11 28209.1/ PLOG/ 10 2.17e+034 -6.64 30647.6/ PLOG/ 100 4.17e+028 -4.71 31231.9/ PLOG/ 1000 3.98e+018 -1.62 30129.8/ DUPLICATE R753C5H11COZ=R10C2H3V+C3H7CHO 1.07e+026 -4.56 24622.9 !low than others PLOG/ 0.001 7.26e+006 0.182 17815.5/ PLOG/ 0.01 6.97e+016 -2.5 20878.7/ PLOG/ 0.1 6.64e+023 -4.23 23565/ PLOG/ 1 1.07e+026 -4.56 24622.9/ PLOG/ 10 6.5e+029 -5.37 26645/ PLOG/ 100 4.63e+031 -5.59 28915.3/ PLOG/ 1000 8.52e+025 -3.61 27863.4/ DUPLICATE R753C5H11COZ=R10C2H3V+C3H7CHO 1.830E+034 -6.940 30690.4 PLOG/ 0.001 3.3e+009 -0.638 19747.8/ PLOG/ 0.01 3.36e+021 -3.9 23945.2/ PLOG/ 0.1 2.91e+029 -5.9 27249.7/ PLOG/ 1 1.83e+034 -6.94 30690.4/ PLOG/ 10 9.72e+033 -6.5 33002.5/ PLOG/ 100 2.68e+027 -4.26 33305.6/ PLOG/ 1000 8.81e+014 -0.326 31553.1/ DUPLICATE R753C5H11COZ=C2H4Z+RCOC3H7 1.070E+024 -4.160 18985.0 PLOG/ 0.001 6.62e+016 -2.84 13197/ PLOG/ 0.01 1.26e+020 -3.53 15469.2/ PLOG/ 0.1 2.13e+021 -3.64 16584.5/ PLOG/ 1 1.07e+024 -4.16 18985/ PLOG/ 10 8.42e+025 -4.4 22382.6/ PLOG/ 100 1.86e+021 -2.73 23658.8/ PLOG/ 1000 4.75e+008 1.14 20922.5/ DUPLICATE R753C5H11COZ=C2H4Z+RCOC3H7 1.440E+036 -7.760 28007.8 PLOG/ 0.001 8.23e+026 -5.84 19356.9/ PLOG/ 0.01 1.32e+029 -6.21 21293.6/ PLOG/ 0.1 3.47e+032 -6.96 24197.3/ PLOG/ 1 1.44e+036 -7.76 28007.8/ PLOG/ 10 9.72e+037 -8.02 32394.6/ PLOG/ 100 2.43e+031 -5.81 34295.8/ PLOG/ 1000 3.73e+014 -0.726 32008.3/ DUPLICATE R754C5H11COZ=R1H+C5H9CHOZ 1.15e+025 -4.24 20311.2 PLOG/ 0.001 3e+015 -2.31 14667.9/ PLOG/ 0.01 1.5e+022 -3.96 18283/ PLOG/ 0.1 1.95e+023 -3.99 19143.3/ PLOG/ 1 1.15e+025 -4.24 20311.2/ PLOG/ 10 1.76e+028 -4.89 22765.2/ PLOG/ 100 1.41e+027 -4.28 23770.6/ PLOG/ 1000 2.57e+020 -2.06 22040.1/ DUPLICATE R754C5H11COZ=R1H+C5H9CHOZ 8.600E+034 -7.110 28209.1 PLOG/ 0.001 4.93e+024 -5.05 20108.4/ PLOG/ 0.01 2.14e+028 -5.8 22219.4/ PLOG/ 0.1 1.93e+032 -6.64 25108.2/ PLOG/ 1 8.6e+034 -7.11 28209.1/ PLOG/ 10 2.17e+034 -6.64 30647.6/ PLOG/ 100 4.17e+028 -4.71 31231.9/ PLOG/ 1000 3.98e+018 -1.62 30129.8/ DUPLICATE R754C5H11COZ=R751C5H9V+HCHO 1.07e+026 -4.56 24622.9 !low than others PLOG/ 0.001 7.26e+006 0.182 17815.5/ PLOG/ 0.01 6.97e+016 -2.5 20878.7/ PLOG/ 0.1 6.64e+023 -4.23 23565/ PLOG/ 1 1.07e+026 -4.56 24622.9/ PLOG/ 10 6.5e+029 -5.37 26645/ PLOG/ 100 4.63e+031 -5.59 28915.3/ PLOG/ 1000 8.52e+025 -3.61 27863.4/ DUPLICATE R754C5H11COZ=R751C5H9V+HCHO 1.830E+034 -6.940 30690.4 PLOG/ 0.001 3.3e+009 -0.638 19747.8/ PLOG/ 0.01 3.36e+021 -3.9 23945.2/ PLOG/ 0.1 2.91e+029 -5.9 27249.7/ PLOG/ 1 1.83e+034 -6.94 30690.4/ PLOG/ 10 9.72e+033 -6.5 33002.5/ PLOG/ 100 2.68e+027 -4.26 33305.6/ PLOG/ 1000 8.81e+014 -0.326 31553.1/ DUPLICATE R754C5H11COZ=C5H10Z+R5CHO 1.070E+024 -4.160 18985.0 PLOG/ 0.001 6.62e+016 -2.84 13197/ PLOG/ 0.01 1.26e+020 -3.53 15469.2/ PLOG/ 0.1 2.13e+021 -3.64 16584.5/ PLOG/ 1 1.07e+024 -4.16 18985/ PLOG/ 10 8.42e+025 -4.4 22382.6/ PLOG/ 100 1.86e+021 -2.73 23658.8/ PLOG/ 1000 4.75e+008 1.14 20922.5/ DUPLICATE R754C5H11COZ=C5H10Z+R5CHO 1.440E+036 -7.760 28007.8 PLOG/ 0.001 8.23e+026 -5.84 19356.9/ PLOG/ 0.01 1.32e+029 -6.21 21293.6/ PLOG/ 0.1 3.47e+032 -6.96 24197.3/ PLOG/ 1 1.44e+036 -7.76 28007.8/ PLOG/ 10 9.72e+037 -8.02 32394.6/ PLOG/ 100 2.43e+031 -5.81 34295.8/ PLOG/ 1000 3.73e+014 -0.726 32008.3/ DUPLICATE R751C5H9V+HCHO=C5H9CHOZ+R1H 1.750E+007 1.450 3428.0 PLOG/ 0.001 2.6e+004 2.26 1510.3/ PLOG/ 0.01 5.13e+004 2.17 1675.54/ PLOG/ 0.1 3.99e+005 1.91 2218.34/ PLOG/ 1 1.75e+007 1.45 3428.01/ PLOG/ 10 1.35e+009 0.933 5172.99/ PLOG/ 100 2.24e+011 0.357 8001.32/ PLOG/ 1000 6.01e+005 2.09 7895.57/ R751C5H9V+HCHO=R5CHO+C5H10Z 1.420E+010 0.209 3934.2 PLOG/ 0.001 1.11e+007 1.09 1807.2/ PLOG/ 0.01 2.47e+007 0.993 1994.94/ PLOG/ 0.1 2.47e+008 0.704 2596.2/ PLOG/ 1 1.42e+010 0.209 3934.18/ PLOG/ 10 3.45e+013 -0.726 6944.28/ PLOG/ 100 3.31e+014 -0.866 10965.7/ PLOG/ 1000 16.5 3.17 9399.76/ !The following reaction is an analogy to i-C3H7O → CH3CHO + ·CH3 !Curran Int. J. Chem. Kinet., 38: 250–275. R753C5H11COZ=R19C3H7+C2H3CHOZ 5.33e+019 -1.70 17140.0 C3H5OOHZ=>R2OH+HCHO+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2807 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C4H7OOHZ=>R2OH+CH3CHO+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2808 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H9OOHZ=>R2OH+HCHO+C2H4Z+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2809 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C4H7OOHY=>R2OH+CH3CHO+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2810 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H5OOHY=>R2OH+HCHO+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2811 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H9OOHY=>R2OH+HCHO+C2H4Z+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2812 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H7OOH=>R2OH+HCHO+R11C2H5 1.5E+0016 0.000 42000.0 ! DKH 2813 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C4H9OOH=>R2OH+CH3CHO+R11C2H5 1.5E+0016 0.000 42000.0 ! DKH 2814 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6H13OOH=>R2OH+CH3CHO+C2H4Z+R11C2H5 1.5E+0016 0.000 42000.0 ! DKH 2815 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H11OOH=>R2OH+HCHO+C2H4Z+R11C2H5 1.5E+0016 0.000 42000.0 ! DKH 2816 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C7H15OOH=>R2OH+HCHO+2C2H4Z+R11C2H5 1.5E+0016 0.000 42000.0 ! DKH 2817 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C7H13OOHY=>R2OH+HCHO+2C2H4Z+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2818 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6H11OOHY=>R2OH+CH3CHO+C2H4Z+R10C2H3V 1.5E+0016 0.000 42000.0 ! DKH 2819 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6H9OOHZ2=>R2OH+R14CH3CO+C2H2T+C2H4Z 1.5E+0016 0.000 42000.0 ! DKH 2820 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H3OOHZ2=>R2OH+R5CHO+C2H2T 1.5E+0016 0.000 42000.0 ! DKH 2821 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H7OOHZ2=>R2OH+R5CHO+C2H2T+C2H4Z 1.5E+0016 0.000 42000.0 ! DKH 2822 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C4H5OOHZ2=>R2OH+R14CH3CO+C2H2T 1.5E+0016 0.000 42000.0 ! DKH 2823 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ ! Alcoholhydroperoxide decomposition C6H12OHOOH=>R2OH+HCHO+CH3CHO+R4CH3+C2H4Z 1.5E+0016 0.000 42000.0 ! DKH 2824 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H6OHOOH=>R2OH+CH3CHO+R6CH2OH 1.5E+0016 0.000 42000.0 ! DKH 2825 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C4H8OHOOH=>R2OH+HCHO+CH3CHO+R4CH3 1.5E+0016 0.000 42000.0 ! DKH 2826 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6H10OHOOHZ=>R2OH+HCHO+CH2COZ+R4CH3+C2H4Z 1.5E+0016 0.000 42000.0 ! DKH 2827 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C4H6OHOOHZ=>R2OH+HCHO+CH2COZ+R4CH3 1.5E+0016 0.000 42000.0 ! DKH 2828 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H8OHOOHZ=>R2OH+R6CH2OH+CH2COZ+C2H4Z 1.5E+0016 0.000 42000.0 ! DKH 2829 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H4OHOOHZ=>R2OH+R6CH2OH+CH2COZ 1.5E+0016 0.000 42000.0 ! DKH 2830 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ ! Dihydroperoxide decomposition ! Ketohydroperoxide decomposition C2H5COOOH=>R2OH+HCHO+B2CO+R4CH3 1.5E+0016 0.000 42000.0 ! DK1 2831 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H7COOOH=>R2OH+HCHO+B2CO+R11C2H5 1.5E+0016 0.000 42000.0 ! DK1 2832 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ !C5H11COOOH=>R2OH+HCHO+B2CO+C2H4Z+R11C2H5 1.5E+0016 0.000 42000.0 ! DK1 2833 !C6 ketoperoxides decompositions REF:M. Mehl et al: PCI 33 (1) (2011) 193-200. ! instead of C5H11COOOH; besides the ones from Mehl, C6KET16 is added C6KET12=>C4H9CHO+R5CHO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET13=>C3H7CHO+R13CH2CHO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET14=>C2H5CHO+R332C2H4CHO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET15=>CH3CHO+R764C3H6CHO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET16=>HCHO+R166C4H8CHO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET21=>HCHO+R71C4H9CO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET23=>C3H7CHO+R14CH3CO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET24=>C2H5CHO+R765CH3COCH2+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET25=>CH3CHO+R766CH2CH2COCH3+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET26=>HCHO+R767C3H6COCH3+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET31=>HCHO+R768C3H7COCH2+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET32=>CH3CHO+RCOC3H7+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET34=>C2H5CHO+R713C2H5CO+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET35=>CH3CHO+R769C2H5COCH2+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6KET36=>HCHO+R770C2H5COC2H4+R2OH 1.5E+0016 0.000 42000.0 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ !Reactions of R764C3H6CHO R764C3H6CHO<=>C2H4Z+R13CH2CHO 7.400E+11 0.000 2.197E+04 REV/ 2.110E+11 0.000 7.350E+03 / !Reactions of R765CH3COCH2 R765CH3COCH2<=>CH2COZ+R4CH3 1.000E+14 0.000 3.100E+04 REV/ 1.000E+11 0.000 6.000E+03 / !Reactions of R766CH2CH2COCH3 R766CH2CH2COCH3<=>C2H4Z+R14CH3CO 1.000E+14 0.000 1.800E+04 REV/ 1.000E+11 0.000 0.000E+00 / !Reactions of R767C3H6COCH3 R767C3H6COCH3<=>C2H4Z+R765CH3COCH2 2.904E+16 -1.21 2.700E+04 REV/ 1.000E+11 0.00 8.600E+03 / !Reactions of R768C3H7COCH2 R768C3H7COCH2<=>R19C3H7+CH2COZ 1.226E+18 -1.40 4.345E+04 REV/ 1.000E+11 0.00 1.160E+04 / !Reactions of R769C2H5COCH2 R769C2H5COCH2<=>CH2COZ+R11C2H5 1.000E+14 0.000 3.500E+04 REV/ 1.000E+11 0.000 0.000E+00 / !Reactions of R770C2H5COC2H4 R770C2H5COC2H4<=>R713C2H5CO+C2H4Z 1.769E+17 -1.46 2.954E+04 REV/ 8.000E+10 0.00 1.130E+04 / C4H9COOOH=>R2OH+HCHO+B2CO+C2H4Z+R4CH3 1.5E+0016 0.000 42000.0 ! DK1 2834 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C6H13COOOH=>R2OH+HCHO+B2CO+2C2H4Z+R4CH3 1.5E+0016 0.000 42000.0 ! DK1 2835 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H9COOOHZ=>R2OH+R5CHO+B2CO+2C2H4Z 1.5E+0016 0.000 42000.0 ! DK1 2836 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H5COOOHZ=>R2OH+R5CHO+B2CO+C2H4Z 1.5E+0016 0.000 42000.0 ! DK1 2837 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C2H3COOOHZ=>R2OH+R13CH2CHO+B2CO 1.5E+0016 0.000 42000.0 ! DK1 2838 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H10OHCOOOH=>2R2OH+HCHO+B2CO+2C2H4Z 1.5E+0016 0.000 42000.0 ! DK1 2839 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C2H4OHCOOOH=>R6CH2OH+R2OH+HCHO+B2CO 1.5E+0016 0.000 42000.0 ! DK1 2840 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H6OHCOOOH=>2R2OH+HCHO+B2CO+C2H4Z 1.5E+0016 0.000 42000.0 ! DK1 2841 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ ! Aldohydroperoxide decomposition C4H8CHOOOH=>R2OH+CH3CHO+C2H4Z+R5CHO 1.5E+0016 0.000 42000.0 ! DK2 2842 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H10CHOOOH=>R2OH+CH3CHO+C2H4Z+R13CH2CHO 1.5E+0016 0.000 42000.0 ! DK2 2843 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C3H4CHOOOHZ=>R2OH+CH2COZ+R13CH2CHO 1.5E+0016 0.000 42000.0 ! DK2 2844 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C2H2CHOOOHZ=>R2OH+CH2COZ+R5CHO 1.5E+0016 0.000 42000.0 ! DK2 2845 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C2H4CHOOOH=>R2OH+CH3CHO+R5CHO 1.5E+0016 0.000 42000.0 ! DK2 2846 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ ! Hydroperoxy ring decomposition ! Alcane reactions C3H8+R1H=>H2+R4CH3+C2H4Z 2.7E+0007 2.000 5000.0 ! ALC 2847 C3H8+R2OH=>H2O+R4CH3+C2H4Z 7.8E+0006 2.000 -765.0 ! ALC 2848 C3H8+R3OOH=>H2O2+R4CH3+C2H4Z 1.2E+0012 0.000 15500.0 ! ALC 2849 C3H8+R4CH3=>CH4+R4CH3+C2H4Z 6.0E+0011 0.000 9600.0 ! ALC 2850 C3H8+R8CH3OO=>CH3OOH+R4CH3+C2H4Z 4.5E+0012 0.000 17500.0 ! ALC 2851 C3H8+R11C2H5=>C2H6+R4CH3+C2H4Z 6.0E+0011 0.000 11000.0 ! ALC 2852 C4H10+R1H=>H2+R11C2H5+C2H4Z 2.7E+0007 2.000 5000.0 ! ALC 2853 C4H10+R2OH=>H2O+R11C2H5+C2H4Z 7.8E+0006 2.000 -765.0 ! ALC 2854 C4H10+R3OOH=>H2O2+R11C2H5+C2H4Z 1.2E+0012 0.000 15500.0 ! ALC 2855 C4H10+R4CH3=>CH4+R11C2H5+C2H4Z 6.0E+0011 0.000 9600.0 ! ALC 2856 C4H10+R8CH3OO=>CH3OOH+R11C2H5+C2H4Z 4.5E+0012 0.000 17500.0 ! ALC 2857 C4H10+R11C2H5=>C2H6+R11C2H5+C2H4Z 6.0E+0011 0.000 11000.0 ! ALC 2858 C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! ALC 2859 C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! ALC 2860 C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! ALC 2861 C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! ALC 2862 C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 4.5E+0012 0.000 17500.0 ! ALC 2863 C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! ALC 2864 C6H14+R1H=>H2+R11C2H5+2C2H4Z 2.7E+0007 2.000 5000.0 ! ALC 2865 C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 7.8E+0006 2.000 -765.0 ! ALC 2866 C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2E+0012 0.000 15500.0 ! ALC 2867 C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E+0011 0.000 9600.0 ! ALC 2868 C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 4.5E+0012 0.000 17500.0 ! ALC 2869 C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+0011 0.000 11000.0 ! ALC 2870 C7H16+R1H=>H2+R4CH3+3C2H4Z 2.7E+0007 2.000 5000.0 ! ALC 2871 C7H16+R2OH=>H2O+R4CH3+3C2H4Z 7.8E+0006 2.000 -765.0 ! ALC 2872 C7H16+R3OOH=>H2O2+R4CH3+3C2H4Z 1.2E+0012 0.000 15500.0 ! ALC 2873 C7H16+R4CH3=>CH4+R4CH3+3C2H4Z 6.0E+0011 0.000 9600.0 ! ALC 2874 C7H16+R8CH3OO=>CH3OOH+R4CH3+3C2H4Z 4.5E+0012 0.000 17500.0 ! ALC 2875 C7H16+R11C2H5=>C2H6+R4CH3+3C2H4Z 6.0E+0011 0.000 11000.0 ! ALC 2876 C8H18+R1H=>H2+R11C2H5+3C2H4Z 2.7E+0007 2.000 5000.0 ! ALC 2877 C8H18+R2OH=>H2O+R11C2H5+3C2H4Z 7.8E+0006 2.000 -765.0 ! ALC 2878 C8H18+R3OOH=>H2O2+R11C2H5+3C2H4Z 1.2E+0012 0.000 15500.0 ! ALC 2879 C8H18+R4CH3=>CH4+R11C2H5+3C2H4Z 6.0E+0011 0.000 9600.0 ! ALC 2880 C8H18+R8CH3OO=>CH3OOH+R11C2H5+3C2H4Z 4.5E+0012 0.000 17500.0 ! ALC 2881 C8H18+R11C2H5=>C2H6+R11C2H5+3C2H4Z 6.0E+0011 0.000 11000.0 ! ALC 2882 ! O-ring decomposition C3H6O#3+R1H=>H2+CH2COZ+R4CH3 2.7E+0007 2.000 5000.0 ! DOR 2883 C3H6O#3+R2OH=>H2O+CH2COZ+R4CH3 7.8E+0006 2.000 -765.0 ! DOR 2884 C3H6O#3+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 15500.0 ! DOR 2885 C3H6O#3+R4CH3=>CH4+CH2COZ+R4CH3 6.0E+0011 0.000 9600.0 ! DOR 2886 C3H6O#3+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 6.0E+0011 0.000 9600.0 ! DOR 2887 C3H6O#3+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 11000.0 ! DOR 2888 C4H8O#3+R1H=>H2+CH2COZ+R11C2H5 2.7E+0007 2.000 5000.0 ! DOR 2889 C4H8O#3+R2OH=>H2O+CH2COZ+R11C2H5 7.8E+0006 2.000 -765.0 ! DOR 2890 C4H8O#3+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 15500.0 ! DOR 2891 C4H8O#3+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! DOR 2892 C4H8O#3+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! DOR 2893 C4H8O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 11000.0 ! DOR 2894 C6H12O#3+R1H=>H2+CH2COZ+R11C2H5+C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2895 C6H12O#3+R2OH=>H2O+CH2COZ+R11C2H5+C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2896 C6H12O#3+R3OOH=>H2O2+CH2COZ+R11C2H5+C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2897 C6H12O#3+R4CH3=>CH4+CH2COZ+R11C2H5+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2898 C6H12O#3+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2899 C6H12O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5+C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2900 C6H11O#3OH+R1H=>H2+CH2COZ+R2OH+2C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2901 C6H11O#3OH+R2OH=>H2O+CH2COZ+R2OH+2C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2902 C6H11O#3OH+R3OOH=>H2O2+CH2COZ+R2OH+2C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2903 C6H11O#3OH+R4CH3=>CH4+CH2COZ+R2OH+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2904 C6H11O#3OH+R8CH3OO=>CH3OOH+CH2COZ+R2OH+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2905 C6H11O#3OH+R11C2H5=>C2H6+CH2COZ+R2OH+2C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2906 C5H10O#3+R1H=>H2+CH2COZ+R4CH3+C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2907 C5H10O#3+R2OH=>H2O+CH2COZ+R4CH3+C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2908 C5H10O#3+R3OOH=>H2O2+CH2COZ+R4CH3+C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2909 C5H10O#3+R4CH3=>CH4+CH2COZ+R4CH3+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2910 C5H10O#3+R8CH3OO=>CH3OOH+CH2COZ+R4CH3+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2911 C5H10O#3+R11C2H5=>C2H6+CH2COZ+R4CH3+C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2912 C7H14O#3+R1H=>H2+CH2COZ+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2913 C7H14O#3+R2OH=>H2O+CH2COZ+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2914 C7H14O#3+R3OOH=>H2O2+CH2COZ+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2915 C7H14O#3+R4CH3=>CH4+CH2COZ+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2916 C7H14O#3+R8CH3OO=>CH3OOH+CH2COZ+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2917 C7H14O#3+R11C2H5=>C2H6+CH2COZ+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2918 C3H5O#3OH+R1H=>H2+CH2COZ+R6CH2OH 2.7E+0007 2.000 5000.0 ! DOR 2919 C3H5O#3OH+R2OH=>H2O+CH2COZ+R6CH2OH 7.8E+0006 2.000 -765.0 ! DOR 2920 C3H5O#3OH+R3OOH=>H2O2+CH2COZ+R6CH2OH 1.2E+0012 0.000 15500.0 ! DOR 2921 C3H5O#3OH+R4CH3=>CH4+CH2COZ+R6CH2OH 6.0E+0011 0.000 9600.0 ! DOR 2922 C3H5O#3OH+R8CH3OO=>CH3OOH+CH2COZ+R6CH2OH 6.0E+0011 0.000 9600.0 ! DOR 2923 C3H5O#3OH+R11C2H5=>C2H6+CH2COZ+R6CH2OH 6.0E+0011 0.000 11000.0 ! DOR 2924 C4H7O#3OH+R1H=>H2+CH2COZ+R2OH+C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2925 C4H7O#3OH+R2OH=>H2O+CH2COZ+R2OH+C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2926 C4H7O#3OH+R3OOH=>H2O2+CH2COZ+R2OH+C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2927 C4H7O#3OH+R4CH3=>CH4+CH2COZ+R2OH+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2928 C4H7O#3OH+R8CH3OO=>CH3OOH+CH2COZ+R2OH+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2929 C4H7O#3OH+R11C2H5=>C2H6+CH2COZ+R2OH+C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2930 C12H24O#3+R1H=>H2+CH2COZ+R11C2H5+4C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2931 C12H24O#3+R2OH=>H2O+CH2COZ+R11C2H5+4C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2932 C12H24O#3+R3OOH=>H2O2+CH2COZ+R11C2H5+4C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2933 C12H24O#3+R4CH3=>CH4+CH2COZ+R11C2H5+4C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2934 C12H24O#3+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5+4C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2935 C12H24O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5+4C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2936 C8H16O#3+R1H=>H2+CH2COZ+R11C2H5+2C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2937 C8H16O#3+R2OH=>H2O+CH2COZ+R11C2H5+2C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2938 C8H16O#3+R3OOH=>H2O2+CH2COZ+R11C2H5+2C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2939 C8H16O#3+R4CH3=>CH4+CH2COZ+R11C2H5+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2940 C8H16O#3+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2941 C8H16O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5+2C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2942 C9H18O#3+R1H=>H2+CH2COZ+R4CH3+3C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2943 C9H18O#3+R2OH=>H2O+CH2COZ+R4CH3+3C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2944 C9H18O#3+R3OOH=>H2O2+CH2COZ+R4CH3+3C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2945 C9H18O#3+R4CH3=>CH4+CH2COZ+R4CH3+3C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2946 C9H18O#3+R8CH3OO=>CH3OOH+CH2COZ+R4CH3+3C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2947 C9H18O#3+R11C2H5=>C2H6+CH2COZ+R4CH3+3C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2948 C10H20O#3+R1H=>H2+CH2COZ+R11C2H5+3C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2949 C10H20O#3+R2OH=>H2O+CH2COZ+R11C2H5+3C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2950 C10H20O#3+R3OOH=>H2O2+CH2COZ+R11C2H5+3C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2951 C10H20O#3+R4CH3=>CH4+CH2COZ+R11C2H5+3C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2952 C10H20O#3+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5+3C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2953 C10H20O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5+3C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2954 C3H6O#4+R1H=>H2+R5CHO+C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2955 C3H6O#4+R2OH=>H2O+R5CHO+C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2956 C3H6O#4+R3OOH=>H2O2+R5CHO+C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2957 C3H6O#4+R4CH3=>CH4+R5CHO+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2958 C3H6O#4+R8CH3OO=>CH3OOH+R5CHO+C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 2959 C3H6O#4+R11C2H5=>C2H6+R5CHO+C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2960 C4H8O#4+R1H=>H2+R13CH2CHO+C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2961 C4H8O#4+R2OH=>H2O+R13CH2CHO+C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2962 C4H8O#4+R3OOH=>H2O2+R13CH2CHO+C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2963 C4H8O#4+R4CH3=>CH4+R13CH2CHO+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2964 C4H8O#4+R8CH3OO=>CH3OOH+R13CH2CHO+C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 2965 C4H8O#4+R11C2H5=>C2H6+R13CH2CHO+C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2966 C4H8O#5+R1H=>H2+R13CH2CHO+C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2967 C4H8O#5+R2OH=>H2O+R13CH2CHO+C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2968 C4H8O#5+R3OOH=>H2O2+R13CH2CHO+C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2969 C4H8O#5+R4CH3=>CH4+R13CH2CHO+C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2970 C4H8O#5+R8CH3OO=>CH3OOH+R13CH2CHO+C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 2971 C4H8O#5+R11C2H5=>C2H6+R13CH2CHO+C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2972 C5H10O#4+R1H=>H2+R5CHO+2C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2973 C5H10O#4+R2OH=>H2O+R5CHO+2C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2974 C5H10O#4+R3OOH=>H2O2+R5CHO+2C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2975 C5H10O#4+R4CH3=>CH4+R5CHO+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2976 C5H10O#4+R8CH3OO=>CH3OOH+R5CHO+2C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 2977 C5H10O#4+R11C2H5=>C2H6+R5CHO+2C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2978 C5H10O#5+R1H=>H2+R5CHO+2C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2979 C5H10O#5+R2OH=>H2O+R5CHO+2C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2980 C5H10O#5+R3OOH=>H2O2+R5CHO+2C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2981 C5H10O#5+R4CH3=>CH4+R5CHO+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2982 C5H10O#5+R8CH3OO=>CH3OOH+R5CHO+2C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 2983 C5H10O#5+R11C2H5=>C2H6+R5CHO+2C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2984 C5H10O#6+R1H=>H2+R5CHO+2C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2985 C5H10O#6+R2OH=>H2O+R5CHO+2C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2986 C5H10O#6+R3OOH=>H2O2+R5CHO+2C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2987 C5H10O#6+R4CH3=>CH4+R5CHO+2C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2988 C5H10O#6+R8CH3OO=>CH3OOH+R5CHO+2C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 2989 C5H10O#6+R11C2H5=>C2H6+R5CHO+2C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2990 C7H14O#4+R1H=>H2+R5CHO+3C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2991 C7H14O#4+R2OH=>H2O+R5CHO+3C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2992 C7H14O#4+R3OOH=>H2O2+R5CHO+3C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2993 C7H14O#4+R4CH3=>CH4+R5CHO+3C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 2994 C7H14O#4+R8CH3OO=>CH3OOH+R5CHO+3C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 2995 C7H14O#4+R11C2H5=>C2H6+R5CHO+3C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 2996 C7H14O#5+R1H=>H2+R5CHO+3C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 2997 C7H14O#5+R2OH=>H2O+R5CHO+3C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 2998 C7H14O#5+R3OOH=>H2O2+R5CHO+3C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 2999 C7H14O#5+R4CH3=>CH4+R5CHO+3C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 3000 C7H14O#5+R8CH3OO=>CH3OOH+R5CHO+3C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 3001 C7H14O#5+R11C2H5=>C2H6+R5CHO+3C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 3002 C7H14O#6+R1H=>H2+R5CHO+3C2H4Z 2.7E+0007 2.000 5000.0 ! DOR 3003 C7H14O#6+R2OH=>H2O+R5CHO+3C2H4Z 7.8E+0006 2.000 -765.0 ! DOR 3004 C7H14O#6+R3OOH=>H2O2+R5CHO+3C2H4Z 1.2E+0012 0.000 15500.0 ! DOR 3005 C7H14O#6+R4CH3=>CH4+R5CHO+3C2H4Z 6.0E+0011 0.000 9600.0 ! DOR 3006 C7H14O#6+R8CH3OO=>CH3OOH+R5CHO+3C2H4Z 4.5E+0012 0.000 17500.0 ! DOR 3007 C7H14O#6+R11C2H5=>C2H6+R5CHO+3C2H4Z 6.0E+0011 0.000 11000.0 ! DOR 3008 C3H6O#3+B1O=>R2OH+R5CHO+C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3009 C3H6O#4+B1O=>R2OH+R5CHO+C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3010 C4H8O#3+B1O=>R2OH+R13CH2CHO+C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3011 C4H8O#4+B1O=>R2OH+R13CH2CHO+C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3012 C4H8O#5+B1O=>R2OH+R13CH2CHO+C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3013 C6H12O#3+B1O=>R2OH+R13CH2CHO+2C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3014 C5H10O#3+B1O=>R2OH+R5CHO+2C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3015 C5H10O#4+B1O=>R2OH+R5CHO+2C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3016 C5H10O#5+B1O=>R2OH+R5CHO+2C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3017 C5H10O#6+B1O=>R2OH+R5CHO+2C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3018 C7H14O#3+B1O=>R2OH+R5CHO+3C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3019 C7H14O#4+B1O=>R2OH+R5CHO+3C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3020 C7H14O#5+B1O=>R2OH+R5CHO+3C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3021 C7H14O#6+B1O=>R2OH+R5CHO+3C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3022 C12H24O#3+B1O=>R2OH+R13CH2CHO+5C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3023 C8H16O#3+B1O=>R2OH+R13CH2CHO+3C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3024 C9H18O#3+B1O=>R2OH+R5CHO+4C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3025 C10H20O#3+B1O=>R2OH+R13CH2CHO+4C2H4Z 7.8E+0013 0.000 5200.0 ! DOR 3026 ! Metatheses of oxiranes and furanes C6H10O#4Z+R1H=>H2+dC6H9O#4Z 2.7E+0007 2.000 5000.0 ! ??? 3027 C6H10O#4Z+R2OH=>H2O+dC6H9O#4Z 7.8E+0006 2.000 -765.0 ! ??? 3028 C6H10O#4Z+R3OOH=>H2O2+dC6H9O#4Z 1.2E+0012 0.000 15500.0 ! ??? 3029 C6H10O#4Z+R4CH3=>CH4+dC6H9O#4Z 6.0E+0011 0.000 9600.0 ! ??? 3030 C6H10O#4Z+R8CH3OO=>CH3OOH+dC6H9O#4Z 6.0E+0011 0.000 9600.0 ! ??? 3031 C6H10O#4Z+R11C2H5=>C2H6+dC6H9O#4Z 6.0E+0011 0.000 11000.0 ! ??? 3032 C6H10O#5Z+R1H=>H2+dC6H9O#5Z 2.7E+0007 2.000 5000.0 ! ??? 3033 C6H10O#5Z+R2OH=>H2O+dC6H9O#5Z 7.8E+0006 2.000 -765.0 ! ??? 3034 C6H10O#5Z+R3OOH=>H2O2+dC6H9O#5Z 1.2E+0012 0.000 15500.0 ! ??? 3035 C6H10O#5Z+R4CH3=>CH4+dC6H9O#5Z 6.0E+0011 0.000 9600.0 ! ??? 3036 C6H10O#5Z+R8CH3OO=>CH3OOH+dC6H9O#5Z 6.0E+0011 0.000 9600.0 ! ??? 3037 C6H10O#5Z+R11C2H5=>C2H6+dC6H9O#5Z 6.0E+0011 0.000 11000.0 ! ??? 3038 C6H10OZ#6+R1H=>H2+dC6H9OZ#6 2.7E+0007 2.000 5000.0 ! ??? 3039 C6H10OZ#6+R2OH=>H2O+dC6H9OZ#6 7.8E+0006 2.000 -765.0 ! ??? 3040 C6H10OZ#6+R3OOH=>H2O2+dC6H9OZ#6 1.2E+0012 0.000 15500.0 ! ??? 3041 C6H10OZ#6+R4CH3=>CH4+dC6H9OZ#6 6.0E+0011 0.000 9600.0 ! ??? 3042 C6H10OZ#6+R8CH3OO=>CH3OOH+dC6H9OZ#6 6.0E+0011 0.000 9600.0 ! ??? 3043 C6H10OZ#6+R11C2H5=>C2H6+dC6H9OZ#6 6.0E+0011 0.000 11000.0 ! ??? 3044 C6H10OZ#4+R1H=>H2+dC6H9OZ#4 2.7E+0007 2.000 5000.0 ! ??? 3045 C6H10OZ#4+R2OH=>H2O+dC6H9OZ#4 7.8E+0006 2.000 -765.0 ! ??? 3046 C6H10OZ#4+R3OOH=>H2O2+dC6H9OZ#4 1.2E+0012 0.000 15500.0 ! ??? 3047 C6H10OZ#4+R4CH3=>CH4+dC6H9OZ#4 6.0E+0011 0.000 9600.0 ! ??? 3048 C6H10OZ#4+R8CH3OO=>CH3OOH+dC6H9OZ#4 6.0E+0011 0.000 9600.0 ! ??? 3049 C6H10OZ#4+R11C2H5=>C2H6+dC6H9OZ#4 6.0E+0011 0.000 11000.0 ! ??? 3050 C6H10OZ#5+R1H=>H2+dC6H9OZ#5 2.7E+0007 2.000 5000.0 ! ??? 3051 C6H10OZ#5+R2OH=>H2O+dC6H9OZ#5 7.8E+0006 2.000 -765.0 ! ??? 3052 C6H10OZ#5+R3OOH=>H2O2+dC6H9OZ#5 1.2E+0012 0.000 15500.0 ! ??? 3053 C6H10OZ#5+R4CH3=>CH4+dC6H9OZ#5 6.0E+0011 0.000 9600.0 ! ??? 3054 C6H10OZ#5+R8CH3OO=>CH3OOH+dC6H9OZ#5 6.0E+0011 0.000 9600.0 ! ??? 3055 C6H10OZ#5+R11C2H5=>C2H6+dC6H9OZ#5 6.0E+0011 0.000 11000.0 ! ??? 3056 C6H12O#4+R1H=>H2+dC6H11O#4 2.7E+0007 2.000 5000.0 ! ??? 3057 C6H12O#4+R2OH=>H2O+dC6H11O#4 7.8E+0006 2.000 -765.0 ! ??? 3058 C6H12O#4+R3OOH=>H2O2+dC6H11O#4 1.2E+0012 0.000 15500.0 ! ??? 3059 C6H12O#4+R4CH3=>CH4+dC6H11O#4 6.0E+0011 0.000 9600.0 ! ??? 3060 C6H12O#4+R8CH3OO=>CH3OOH+dC6H11O#4 6.0E+0011 0.000 9600.0 ! ??? 3061 C6H12O#4+R11C2H5=>C2H6+dC6H11O#4 6.0E+0011 0.000 11000.0 ! ??? 3062 C6H12O#5+R1H=>H2+dC6H11O#5 2.7E+0007 2.000 5000.0 ! ??? 3063 C6H12O#5+R2OH=>H2O+dC6H11O#5 7.8E+0006 2.000 -765.0 ! ??? 3064 C6H12O#5+R3OOH=>H2O2+dC6H11O#5 1.2E+0012 0.000 15500.0 ! ??? 3065 C6H12O#5+R4CH3=>CH4+dC6H11O#5 6.0E+0011 0.000 9600.0 ! ??? 3066 C6H12O#5+R8CH3OO=>CH3OOH+dC6H11O#5 6.0E+0011 0.000 9600.0 ! ??? 3067 C6H12O#5+R11C2H5=>C2H6+dC6H11O#5 6.0E+0011 0.000 11000.0 ! ??? 3068 C6H12O#525+R1H=>H2+dC6H11O#5 2.7E+0007 2.000 5000.0 ! ??? 3063 C6H12O#525+R2OH=>H2O+dC6H11O#5 7.8E+0006 2.000 -765.0 ! ??? 3064 C6H12O#525+R3OOH=>H2O2+dC6H11O#5 1.2E+0012 0.000 15500.0 ! ??? 3065 C6H12O#525+R4CH3=>CH4+dC6H11O#5 6.0E+0011 0.000 9600.0 ! ??? 3066 C6H12O#525+R8CH3OO=>CH3OOH+dC6H11O#5 6.0E+0011 0.000 9600.0 ! ??? 3067 C6H12O#525+R11C2H5=>C2H6+dC6H11O#5 6.0E+0011 0.000 11000.0 ! ??? 3068 C6H12O#6+R1H=>H2+dC6H11O#6 2.7E+0007 2.000 5000.0 ! ??? 3069 C6H12O#6+R2OH=>H2O+dC6H11O#6 7.8E+0006 2.000 -765.0 ! ??? 3070 C6H12O#6+R3OOH=>H2O2+dC6H11O#6 1.2E+0012 0.000 15500.0 ! ??? 3071 C6H12O#6+R4CH3=>CH4+dC6H11O#6 6.0E+0011 0.000 9600.0 ! ??? 3072 C6H12O#6+R8CH3OO=>CH3OOH+dC6H11O#6 6.0E+0011 0.000 9600.0 ! ??? 3073 C6H12O#6+R11C2H5=>C2H6+dC6H11O#6 6.0E+0011 0.000 11000.0 ! ??? 3074 C6H11O#4OH+R1H=>H2+dC6H10O#4OH 2.7E+0007 2.000 5000.0 ! ??? 3075 C6H11O#4OH+R2OH=>H2O+dC6H10O#4OH 7.8E+0006 2.000 -765.0 ! ??? 3076 C6H11O#4OH+R3OOH=>H2O2+dC6H10O#4OH 1.2E+0012 0.000 15500.0 ! ??? 3077 C6H11O#4OH+R4CH3=>CH4+dC6H10O#4OH 6.0E+0011 0.000 9600.0 ! ??? 3078 C6H11O#4OH+R8CH3OO=>CH3OOH+dC6H10O#4OH 6.0E+0011 0.000 9600.0 ! ??? 3079 C6H11O#4OH+R11C2H5=>C2H6+dC6H10O#4OH 6.0E+0011 0.000 11000.0 ! ??? 3080 C6H11O#5OH+R1H=>H2+dC6H10O#5OH 2.7E+0007 2.000 5000.0 ! ??? 3081 C6H11O#5OH+R2OH=>H2O+dC6H10O#5OH 7.8E+0006 2.000 -765.0 ! ??? 3082 C6H11O#5OH+R3OOH=>H2O2+dC6H10O#5OH 1.2E+0012 0.000 15500.0 ! ??? 3083 C6H11O#5OH+R4CH3=>CH4+dC6H10O#5OH 6.0E+0011 0.000 9600.0 ! ??? 3084 C6H11O#5OH+R8CH3OO=>CH3OOH+dC6H10O#5OH 6.0E+0011 0.000 9600.0 ! ??? 3085 C6H11O#5OH+R11C2H5=>C2H6+dC6H10O#5OH 6.0E+0011 0.000 11000.0 ! ??? 3086 C6H11O#5OHTHF+R1H=>H2+dC6H10O#5OH 2.7E+0007 2.000 5000.0 ! ??? 3081 C6H11O#5OHTHF+R2OH=>H2O+dC6H10O#5OH 7.8E+0006 2.000 -765.0 ! ??? 3082 C6H11O#5OHTHF+R3OOH=>H2O2+dC6H10O#5OH 1.2E+0012 0.000 15500.0 ! ??? 3083 C6H11O#5OHTHF+R4CH3=>CH4+dC6H10O#5OH 6.0E+0011 0.000 9600.0 ! ??? 3084 C6H11O#5OHTHF+R8CH3OO=>CH3OOH+dC6H10O#5OH 6.0E+0011 0.000 9600.0 ! ??? 3085 C6H11O#5OHTHF+R11C2H5=>C2H6+dC6H10O#5OH 6.0E+0011 0.000 11000.0 ! ??? 3086 C6H11O#6OH+R1H=>H2+dC6H10O#6OH 2.7E+0007 2.000 5000.0 ! ??? 3087 C6H11O#6OH+R2OH=>H2O+dC6H10O#6OH 7.8E+0006 2.000 -765.0 ! ??? 3088 C6H11O#6OH+R3OOH=>H2O2+dC6H10O#6OH 1.2E+0012 0.000 15500.0 ! ??? 3089 C6H11O#6OH+R4CH3=>CH4+dC6H10O#6OH 6.0E+0011 0.000 9600.0 ! ??? 3090 C6H11O#6OH+R8CH3OO=>CH3OOH+dC6H10O#6OH 6.0E+0011 0.000 9600.0 ! ??? 3091 C6H11O#6OH+R11C2H5=>C2H6+dC6H10O#6OH 6.0E+0011 0.000 11000.0 ! ??? 3092 C6H10Z#6+R1H=>H2+dC6H9Z#6 2.7E+0007 2.000 5000.0 ! ??? 3093 C6H10Z#6+R2OH=>H2O+dC6H9Z#6 7.8E+0006 2.000 -765.0 ! ??? 3094 C6H10Z#6+R3OOH=>H2O2+dC6H9Z#6 1.2E+0012 0.000 15500.0 ! ??? 3095 C6H10Z#6+R4CH3=>CH4+dC6H9Z#6 6.0E+0011 0.000 9600.0 ! ??? 3096 C6H10Z#6+R8CH3OO=>CH3OOH+dC6H9Z#6 6.0E+0011 0.000 9600.0 ! ??? 3097 C6H10Z#6+R11C2H5=>C2H6+dC6H9Z#6 6.0E+0011 0.000 11000.0 ! ??? 3098 ! decompositions of cyclo-ether radicals dC6H11O#4=>R13CH2CHO+2C2H4Z 5.0E+0013 0.000 28800.0 ! ??? 3099 dC6H11O#5=>R13CH2CHO+2C2H4Z 5.0E+0013 0.000 28800.0 ! ??? 3100 dC6H11O#6=>R13CH2CHO+2C2H4Z 5.0E+0013 0.000 28800.0 ! ??? 3101 dC6H10O#4OH=>R13CH2CHO+CH3CHO+C2H4Z 5.0E+0013 0.000 28800.0 ! ??? 3102 dC6H10O#5OH=>R13CH2CHO+CH3CHO+C2H4Z 5.0E+0013 0.000 28800.0 ! ??? 3103 dC6H10O#6OH=>R13CH2CHO+CH3CHO+C2H4Z 5.0E+0013 0.000 28800.0 ! ??? 3104 ! Addition of oxygen on cyclo-ether radicals dC6H9O#4Z+O2=>dOOC6H9O#4Z 3.0E+0019 -2.500 0.0 ! ??? 3105 dC6H9O#5Z+O2=>dOOC6H9O#5Z 3.0E+0019 -2.500 0.0 ! ??? 3106 dC6H9OZ#6+O2=>dOOC6H9OZ#6 3.0E+0019 -2.500 0.0 ! ??? 3107 dC6H9OZ#4+O2=>dOOC6H9OZ#4 3.0E+0019 -2.500 0.0 ! ??? 3108 dC6H9OZ#5+O2=>dOOC6H9OZ#5 3.0E+0019 -2.500 0.0 ! ??? 3109 dC6H11O#4+O2=>dOOC6H11O#4 3.0E+0019 -2.500 0.0 ! ??? 3110 dC6H11O#5+O2=>dOOC6H11O#5 3.0E+0019 -2.500 0.0 ! ??? 3111 dC6H11O#6+O2=>dOOC6H11O#6 3.0E+0019 -2.500 0.0 ! ??? 3112 dC6H10O#4OH+O2=>dOOC6H10O#4OH 3.0E+0019 -2.500 0.0 ! ??? 3113 dC6H10O#5OH+O2=>dOOC6H10O#5OH 3.0E+0019 -2.500 0.0 ! ??? 3114 dC6H10O#6OH+O2=>dOOC6H10O#6OH 3.0E+0019 -2.500 0.0 ! ??? 3115 dOOC6H9O#4Z=>dC6H9O#4Z+O2 5.0E+0022 -2.500 40000.0 ! ??? 3116 dOOC6H9O#5Z=>dC6H9O#5Z+O2 5.0E+0022 -2.500 40000.0 ! ??? 3117 dOOC6H9OZ#6=>dC6H9OZ#6+O2 5.0E+0022 -2.500 40000.0 ! ??? 3118 dOOC6H9OZ#4=>dC6H9OZ#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 3119 dOOC6H9OZ#5=>dC6H9OZ#5+O2 5.0E+0022 -2.500 40000.0 ! ??? 3120 dOOC6H11O#4=>dC6H11O#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 3121 dOOC6H11O#5=>dC6H11O#5+O2 5.0E+0022 -2.500 40000.0 ! ??? 3122 dOOC6H11O#6=>dC6H11O#6+O2 5.0E+0022 -2.500 40000.0 ! ??? 3123 dOOC6H10O#4OH=>dC6H10O#4OH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3124 dOOC6H10O#5OH=>dC6H10O#5OH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3125 dOOC6H10O#6OH=>dC6H10O#6OH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3126 ! Isomerization of peroxy-radicals dOOC6H9O#4Z=>dC6H8O#4OOHZ 8.0E+0013 0.000 25500.0 ! ??? 3127 dOOC6H9O#5Z=>dC6H8O#5OOHZ 8.0E+0013 0.000 25500.0 ! ??? 3128 dOOC6H9OZ#6=>dC6H8OZ#6OOH 8.0E+0013 0.000 25500.0 ! ??? 3129 dOOC6H9OZ#4=>dC6H8OZ#4OOH 8.0E+0013 0.000 25500.0 ! ??? 3130 dOOC6H9OZ#5=>dC6H8OZ#5OOH 8.0E+0013 0.000 25500.0 ! ??? 3131 dOOC6H11O#4=>dC6H10O#4OOH 8.0E+0013 0.000 25500.0 ! ??? 3132 dOOC6H11O#5=>dC6H10O#5OOH 8.0E+0013 0.000 25500.0 ! ??? 3133 dOOC6H11O#6=>dC6H10O#6OOH 8.0E+0013 0.000 25500.0 ! ??? 3134 dOOC6H10O#4OH=>dC6H9O#4OHOOH 8.0E+0013 0.000 25500.0 ! ??? 3135 dOOC6H10O#5OH=>dC6H9O#5OHOOH 8.0E+0013 0.000 25500.0 ! ??? 3136 dOOC6H10O#6OH=>dC6H9O#6OHOOH 8.0E+0013 0.000 25500.0 ! ??? 3137 dC6H8O#4OOHZ=>dOOC6H9O#4Z 4.8E+0012 0.000 19000.0 ! ??? 3138 dC6H8O#5OOHZ=>dOOC6H9O#5Z 4.8E+0012 0.000 19000.0 ! ??? 3139 dC6H8OZ#6OOH=>dOOC6H9OZ#6 4.8E+0012 0.000 19000.0 ! ??? 3140 dC6H8OZ#4OOH=>dOOC6H9OZ#4 4.8E+0012 0.000 19000.0 ! ??? 3141 dC6H8OZ#5OOH=>dOOC6H9OZ#5 4.8E+0012 0.000 19000.0 ! ??? 3142 dC6H10O#4OOH=>dOOC6H11O#4 4.8E+0012 0.000 19000.0 ! ??? 3143 dC6H10O#5OOH=>dOOC6H11O#5 4.8E+0012 0.000 19000.0 ! ??? 3144 dC6H10O#6OOH=>dOOC6H11O#6 4.8E+0012 0.000 19000.0 ! ??? 3145 dC6H9O#4OHOOH=>dOOC6H10O#4OH 4.8E+0012 0.000 19000.0 ! ??? 3146 dC6H9O#5OHOOH=>dOOC6H10O#5OH 4.8E+0012 0.000 19000.0 ! ??? 3147 dC6H9O#6OHOOH=>dOOC6H10O#6OH 4.8E+0012 0.000 19000.0 ! ??? 3148 !Addition of oxygen on cyclo-peroxy radicals dC6H8O#4OOHZ+O2=>dOOC6H8O#4OOHZ 3.0E+0019 -2.500 0.0 ! ??? 3149 dC6H8O#5OOHZ+O2=>dOOC6H8O#5OOHZ 3.0E+0019 -2.500 0.0 ! ??? 3150 dC6H8OZ#6OOH+O2=>dOOC6H8OZ#6OOH 3.0E+0019 -2.500 0.0 ! ??? 3151 dC6H8OZ#4OOH+O2=>dOOC6H8OZ#4OOH 3.0E+0019 -2.500 0.0 ! ??? 3152 dC6H8OZ#5OOH+O2=>dOOC6H8OZ#5OOH 3.0E+0019 -2.500 0.0 ! ??? 3153 dC6H10O#4OOH+O2=>dOOC6H10O#4OOH 3.0E+0019 -2.500 0.0 ! ??? 3154 dC6H10O#5OOH+O2=>dOOC6H10O#5OOH 3.0E+0019 -2.500 0.0 ! ??? 3155 dC6H10O#6OOH+O2=>dOOC6H10O#6OOH 3.0E+0019 -2.500 0.0 ! ??? 3156 dC6H9O#4OHOOH+O2=>dOOC6H9O#4OHOOH 3.0E+0019 -2.500 0.0 ! ??? 3157 dC6H9O#5OHOOH+O2=>dOOC6H9O#5OHOOH 3.0E+0019 -2.500 0.0 ! ??? 3158 dC6H9O#6OHOOH+O2=>dOOC6H9O#6OHOOH 3.0E+0019 -2.500 0.0 ! ??? 3159 dOOC6H8O#4OOHZ=>dC6H8O#4OOHZ+O2 5.0E+0022 -2.500 40000.0 ! ??? 3160 dOOC6H8O#5OOHZ=>dC6H8O#5OOHZ+O2 5.0E+0022 -2.500 40000.0 ! ??? 3161 dOOC6H8OZ#6OOH=>dC6H8OZ#6OOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3162 dOOC6H8OZ#4OOH=>dC6H8OZ#4OOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3163 dOOC6H8OZ#5OOH=>dC6H8OZ#5OOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3164 dOOC6H10O#4OOH=>dC6H10O#4OOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3165 dOOC6H10O#5OOH=>dC6H10O#5OOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3166 dOOC6H10O#6OOH=>dC6H10O#6OOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3167 dOOC6H9O#4OHOOH=>dC6H9O#4OHOOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3168 dOOC6H9O#5OHOOH=>dC6H9O#5OHOOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3169 dOOC6H9O#6OHOOH=>dC6H9O#6OHOOH+O2 5.0E+0022 -2.500 40000.0 ! ??? 3170 ! Formation of cyclo-ether ketohydroperoxydes dOOC6H8O#4OOHZ=>R2OH+C5H7O#4COOOHZ 1.0E+0009 0.000 7500.0 ! ??? 3171 dOOC6H8O#5OOHZ=>R2OH+C5H7O#5COOOHZ 1.0E+0009 0.000 7500.0 ! ??? 3172 dOOC6H8OZ#6OOH=>R2OH+C5H7OZ#6COOOH 1.0E+0009 0.000 7500.0 ! ??? 3173 dOOC6H8OZ#4OOH=>R2OH+C5H7OZ#4COOOH 1.0E+0009 0.000 7500.0 ! ??? 3174 dOOC6H8OZ#5OOH=>R2OH+C5H7OZ#5COOOH 1.0E+0009 0.000 7500.0 ! ??? 3175 dOOC6H10O#4OOH=>R2OH+C5H9O#4COOOH 1.0E+0009 0.000 7500.0 ! ??? 3176 dOOC6H10O#5OOH=>R2OH+C5H9O#5COOOH 1.0E+0009 0.000 7500.0 ! ??? 3177 dOOC6H10O#6OOH=>R2OH+C5H9O#6COOOH 1.0E+0009 0.000 7500.0 ! ??? 3178 dOOC6H9O#4OHOOH=>R2OH+C5H8O#4OHCOOOH 1.0E+0009 0.000 7500.0 ! ??? 3179 dOOC6H9O#5OHOOH=>R2OH+C5H8O#5OHCOOOH 1.0E+0009 0.000 7500.0 ! ??? 3180 dOOC6H9O#6OHOOH=>R2OH+C5H8O#6OHCOOOH 1.0E+0009 0.000 7500.0 ! ??? 3181 ! Decomposition of cyclo-ether ketohydroperoxydes C5H9O#4COOOH=>R2OH+CO2+R5CHO+2C2H4Z 1.5E+0016 0.000 42000.0 ! ??? 3182 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H9O#5COOOH=>R2OH+CO2+R5CHO+2C2H4Z 1.5E+0016 0.000 42000.0 ! ??? 3183 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H9O#6COOOH=>R2OH+CO2+R5CHO+2C2H4Z 1.5E+0016 0.000 42000.0 ! ??? 3184 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H8O#4OHCOOOH=>R2OH+R5CHO+CO2+CH3CHO+C2H4Z 1.5E+0016 0.000 42000.0 ! ??? 3185 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H8O#5OHCOOOH=>R2OH+R5CHO+CO2+CH3CHO+C2H4Z 1.5E+0016 0.000 42000.0 ! ??? 3186 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ C5H8O#6OHCOOOH=>R2OH+R5CHO+CO2+CH3CHO+C2H4Z 1.5E+0016 0.000 42000.0 ! ??? 3187 PLOG/ 1 4.00E+15 0.0 42900.0/ PLOG/ 10 1.5E+0016 0.000 42000.0/ ! Olefin reactions ! addition of H and CH3 on olefins !C5H10Z+R1H=>R11C2H5+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3188 !C5H10Z+R4CH3=>R11C2H5+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3189 !C5H10Z+R4CH3=>C2H4Z+R4CH3+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3190 C7H14Z+R1H=>C2H4Z+R11C2H5+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3191 C7H14Z+R4CH3=>C2H4Z+R11C2H5+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3192 C7H14Z+R4CH3=>2C2H4Z+R4CH3+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3193 C7H14Y+R1H=>C2H4Z+R11C2H5+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3194 C7H14Y+R4CH3=>C2H4Z+R11C2H5+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3195 C7H14Y+R4CH3=>2C2H4Z+R4CH3+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3196 C5H10Y+R1H=>R11C2H5+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3197 C5H10Y+R4CH3=>R11C2H5+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3198 C5H10Y+R4CH3=>C2H4Z+R4CH3+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3199 C12H24Z+R1H=>4C2H4Z+R4CH3+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3200 C12H24Z+R4CH3=>4C2H4Z+R4CH3+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3201 C12H24Z+R4CH3=>4C2H4Z+R11C2H5+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3202 C8H16Z+R1H=>2C2H4Z+R4CH3+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3203 C8H16Z+R4CH3=>2C2H4Z+R4CH3+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3204 C8H16Z+R4CH3=>2C2H4Z+R11C2H5+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3205 C9H18Z+R1H=>2C2H4Z+R11C2H5+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3206 C9H18Z+R4CH3=>2C2H4Z+R11C2H5+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3207 C9H18Z+R4CH3=>3C2H4Z+R4CH3+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3208 C10H20Z+R1H=>3C2H4Z+R4CH3+C3H6Y 7.2E+0012 0.000 1300.0 ! ROL 3209 C10H20Z+R4CH3=>3C2H4Z+R4CH3+C4H8Y 1.7E+0011 0.000 7400.0 ! ROL 3210 C10H20Z+R4CH3=>3C2H4Z+R11C2H5+C3H6Y 9.6E+0010 0.000 8000.0 ! ROL 3211 C3H6Y+R1H=>C2H4Z+R4CH3 7.2E+0012 0.000 2900.0 ! ROL 3212 C4H8Y+R1H=>C2H4Z+R11C2H5 7.2E+0012 0.000 2900.0 ! ROL 3213 !C5H10Z+R1H=>2C2H4Z+R4CH3 7.2E+0012 0.000 2900.0 ! ROL 3214 C7H14Z+R1H=>3C2H4Z+R4CH3 7.2E+0012 0.000 2900.0 ! ROL 3215 C7H14Y+R1H=>3C2H4Z+R4CH3 7.2E+0012 0.000 2900.0 ! ROL 3216 C5H10Y+R1H=>2C2H4Z+R4CH3 7.2E+0012 0.000 2900.0 ! ROL 3217 C12H24Z+R1H=>5C2H4Z+R11C2H5 7.2E+0012 0.000 2900.0 ! ROL 3218 C8H16Z+R1H=>3C2H4Z+R11C2H5 7.2E+0012 0.000 2900.0 ! ROL 3219 C9H18Z+R1H=>4C2H4Z+R4CH3 7.2E+0012 0.000 2900.0 ! ROL 3220 C10H20Z+R1H=>4C2H4Z+R11C2H5 7.2E+0012 0.000 2900.0 ! ROL 3221 ! addition of OH on olefins !C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -900.0 ! ALD 3222 !C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -900.0 ! ALD 3223 !C5H10Z+R2OH=>R4CH3+C3H7CHO 1.4E+0012 0.000 -900.0 ! ALD 3224 !C7H14Z+R2OH=>R4CH3+C5H11CHO 1.4E+0012 0.000 -900.0 ! ALD 3225 !C7H14Y+R2OH=>R4CH3+C5H11CHO 1.4E+0012 0.000 -900.0 ! ALD 3226 !C5H10Y+R2OH=>R4CH3+C3H7CHO 1.4E+0012 0.000 -900.0 ! ALD 3227 !C12H24Z+R2OH=>R4CH3+C10H21CHO 1.4E+0012 0.000 -900.0 ! ALD 3228 !C8H16Z+R2OH=>R4CH3+C6H13CHO 1.4E+0012 0.000 -900.0 ! ALD 3229 !C9H18Z+R2OH=>R4CH3+C7H15CHO 1.4E+0012 0.000 -900.0 ! ALD 3230 !C10H20Z+R2OH=>R4CH3+C8H17CHO 1.4E+0012 0.000 -900.0 ! ALD 3231 !Bimolecular Vinyl alcohol + CH3 Ref:!Zador PCCP., 2009, 11, 11040–11053 C3H6Y+R2OH=>R4CH3+CH3CHO 8.73E+0020 -2.350 11290.0 ! ALD 3222 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C3H6Y+R2OH=>R4CH3+CH3CHO 1.13E+0004 2.500 3238.0 ! ALD 3222 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C4H8Y+R2OH=>R4CH3+C2H5CHO 8.73E+0020 -2.350 11290.0 ! ALD 3223 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C4H8Y+R2OH=>R4CH3+C2H5CHO 1.13E+0004 2.500 3238.0 ! ALD 3223 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C5H10Z+R2OH=>R4CH3+C3H7CHO 8.73E+0020 -2.350 11290.0 ! ALD 3224 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C5H10Z+R2OH=>R4CH3+C3H7CHO 1.13E+0004 2.500 3238.0 ! ALD 3224 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C7H14Z+R2OH=>R4CH3+C5H11CHO 8.73E+0020 -2.350 11290.0 ! ALD 3225 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C7H14Z+R2OH=>R4CH3+C5H11CHO 1.13E+0004 2.500 3238.0 ! ALD 3225 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C7H14Y+R2OH=>R4CH3+C5H11CHO 8.73E+0020 -2.350 11290.0 ! ALD 3226 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C7H14Y+R2OH=>R4CH3+C5H11CHO 1.13E+0004 2.500 3238.0 ! ALD 3226 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C5H10Y+R2OH=>R4CH3+C3H7CHO 8.73E+0020 -2.350 11290.0 ! ALD 3227 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C5H10Y+R2OH=>R4CH3+C3H7CHO 1.13E+0004 2.500 3238.0 ! ALD 3227 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C12H24Z+R2OH=>R4CH3+C10H21CHO 8.73E+0020 -2.350 11290.0 ! ALD 3228 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C12H24Z+R2OH=>R4CH3+C10H21CHO 1.13E+0004 2.500 3238.0 ! ALD 3228 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C8H16Z+R2OH=>R4CH3+C6H13CHO 8.73E+0020 -2.350 11290.0 ! ALD 3229 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C8H16Z+R2OH=>R4CH3+C6H13CHO 1.13E+0004 2.500 3238.0 ! ALD 3229 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C9H18Z+R2OH=>R4CH3+C7H15CHO 8.73E+0020 -2.350 11290.0 ! ALD 3230 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C9H18Z+R2OH=>R4CH3+C7H15CHO 1.13E+0004 2.500 3238.0 ! ALD 3230 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C10H20Z+R2OH=>R4CH3+C8H17CHO 8.73E+0020 -2.350 11290.0 ! ALD 3231 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C10H20Z+R2OH=>R4CH3+C8H17CHO 1.13E+0004 2.500 3238.0 ! ALD 3231 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE !C3H6Y+R2OH=>HCHO+R11C2H5 1.4E+0012 0.000 -900.0 ! FOH 3232 !C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3233 !C5H10Z+R2OH=>HCHO+R11C2H5+C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3234 !C7H14Z+R2OH=>HCHO+R11C2H5+2C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3235 !C7H14Y+R2OH=>HCHO+R11C2H5+2C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3236 !C5H10Y+R2OH=>HCHO+R11C2H5+C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3237 !C12H24Z+R2OH=>HCHO+R4CH3+5C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3238 !C8H16Z+R2OH=>HCHO+R4CH3+3C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3239 !C9H18Z+R2OH=>HCHO+R11C2H5+3C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3240 !C10H20Z+R2OH=>HCHO+R4CH3+4C2H4Z 1.4E+0012 0.000 -900.0 ! FOH 3241 !Bimolecular Vinyl alcohol + CH3 Ref:!Zador PCCP., 2009, 11, 11040–11053 C3H6Y+R2OH=>HCHO+R11C2H5 8.73E+0020 -2.350 11290.0 ! FOH 3232 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C3H6Y+R2OH=>HCHO+R11C2H5 1.13E+0004 2.500 3238.0 ! FOH 3232 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3233 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3233 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C5H10Z+R2OH=>HCHO+R11C2H5+C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3234 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C5H10Z+R2OH=>HCHO+R11C2H5+C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3234 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C7H14Z+R2OH=>HCHO+R11C2H5+2C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3235 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C7H14Z+R2OH=>HCHO+R11C2H5+2C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3235 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C7H14Y+R2OH=>HCHO+R11C2H5+2C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3236 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C7H14Y+R2OH=>HCHO+R11C2H5+2C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3236 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C5H10Y+R2OH=>HCHO+R11C2H5+C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3237 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C5H10Y+R2OH=>HCHO+R11C2H5+C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3237 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C12H24Z+R2OH=>HCHO+R4CH3+5C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3238 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C12H24Z+R2OH=>HCHO+R4CH3+5C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3238 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C8H16Z+R2OH=>HCHO+R4CH3+3C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3239 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C8H16Z+R2OH=>HCHO+R4CH3+3C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3239 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C9H18Z+R2OH=>HCHO+R11C2H5+3C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3240 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C9H18Z+R2OH=>HCHO+R11C2H5+3C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3240 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE C10H20Z+R2OH=>HCHO+R4CH3+4C2H4Z 8.73E+0020 -2.350 11290.0 ! FOH 3241 PLOG/ 0.0013 6.680E+007 1.420 2708.0/ PLOG/ 0.0100 3.760E+008 1.210 3068.0/ PLOG/ 0.0130 1.200E+009 1.060 3326.0/ PLOG/ 0.0250 1.630E+010 0.720 3950.0/ PLOG/ 0.1000 2.090E+012 0.130 5407.0/ PLOG/ 0.1315 5.130E+012 0.020 5723.0/ PLOG/ 1.0000 8.730E+020 -2.350 11290.0/ PLOG/ 10.0000 2.270E-002 4.030 1952.0/ PLOG/ 100.0000 6.500E+022 -2.580 19256.0/ DUPLICATE C10H20Z+R2OH=>HCHO+R4CH3+4C2H4Z 1.13E+0004 2.500 3238.0 ! FOH 3241 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ DUPLICATE ! addition of O on olefins C3H6Y+B1O=>CH2COZ+R4CH3+R1H 3.4E+0007 1.830 550.0 ! AOZ 3242 C4H8Y+B1O=>CH2COZ+R11C2H5+R1H 3.4E+0007 1.830 550.0 ! AOZ 3242 !C5H10Z+B1O=>CH2COZ+R4CH3+R1H+C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 C7H14Z+B1O=>CH2COZ+R4CH3+R1H+2C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 C7H14Y+B1O=>CH2COZ+R4CH3+R1H+2C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 C5H10Y+B1O=>CH2COZ+R4CH3+R1H+C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 C12H24Z+B1O=>CH2COZ+R11C2H5+R1H+4C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 C8H16Z+B1O=>CH2COZ+R11C2H5+R1H+2C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 C9H18Z+B1O=>CH2COZ+R4CH3+R1H+3C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 C10H20Z+B1O=>CH2COZ+R11C2H5+R1H+3C2H4Z 3.4E+0007 1.830 550.0 ! AOZ 3242 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6O#3 1.0E+0012 0.000 14400.0 ! FCY 3242 C4H8Y+R3OOH=>R2OH+C4H8O#3 1.0E+0012 0.000 14400.0 ! FCY 3243 C5H10Z+R3OOH=>R2OH+C5H10O#3 1.0E+0012 0.000 14400.0 ! FCY 3244 C7H14Z+R3OOH=>R2OH+C7H14O#3 1.0E+0012 0.000 14400.0 ! FCY 3245 C7H14Y+R3OOH=>R2OH+C7H14O#3 1.0E+0012 0.000 14400.0 ! FCY 3246 C5H10Y+R3OOH=>R2OH+C5H10O#3 1.0E+0012 0.000 14400.0 ! FCY 3247 C12H24Z+R3OOH=>R2OH+C12H24O#3 1.0E+0012 0.000 14400.0 ! FCY 3248 C8H16Z+R3OOH=>R2OH+C8H16O#3 1.0E+0012 0.000 14400.0 ! FCY 3249 C9H18Z+R3OOH=>R2OH+C9H18O#3 1.0E+0012 0.000 14400.0 ! FCY 3250 C10H20Z+R3OOH=>R2OH+C10H20O#3 1.0E+0012 0.000 14400.0 ! FCY 3251 ! olefin to dienes !The following reactions are commented as they have been accounted by abstrations !C5H10Z+R1H=>H2+C4H6Z2+R4CH3 1.7E+0005 2.500 2490.0 ! FZZ 3252 !C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 3.1E+0006 2.000 -300.0 ! FZZ 3253 !C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 9.6E+0003 2.600 13900.0 ! FZZ 3254 !C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 2.2E+0000 3.500 5675.0 ! FZZ 3255 !C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 2.2E+0000 3.500 5675.0 ! FZZ 3256 !C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.2E+0000 3.500 6835.0 ! FZZ 3257 C7H14Z+R1H=>H2+C4H6Z2+C2H4Z+R4CH3 1.7E+0005 2.500 2490.0 ! FZZ 3258 C7H14Z+R2OH=>H2O+C4H6Z2+C2H4Z+R4CH3 3.1E+0006 2.000 -300.0 ! FZZ 3259 C7H14Z+R3OOH=>H2O2+C4H6Z2+C2H4Z+R4CH3 9.6E+0003 2.600 13900.0 ! FZZ 3260 C7H14Z+R4CH3=>CH4+C4H6Z2+C2H4Z+R4CH3 2.2E+0000 3.500 5675.0 ! FZZ 3261 C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+C2H4Z+R4CH3 2.2E+0000 3.500 5675.0 ! FZZ 3262 C7H14Z+R11C2H5=>C2H6+C4H6Z2+C2H4Z+R4CH3 2.2E+0000 3.500 6835.0 ! FZZ 3263 C12H24Z+R1H=>H2+C4H6Z2+3C2H4Z+R11C2H5 1.7E+0005 2.500 2490.0 ! FZZ 3264 C12H24Z+R2OH=>H2O+C4H6Z2+3C2H4Z+R11C2H5 3.1E+0006 2.000 -300.0 ! FZZ 3265 C12H24Z+R3OOH=>H2O2+C4H6Z2+3C2H4Z+R11C2H5 9.6E+0003 2.600 13900.0 ! FZZ 3266 C12H24Z+R4CH3=>CH4+C4H6Z2+3C2H4Z+R11C2H5 2.2E+0000 3.500 5675.0 ! FZZ 3267 C12H24Z+R8CH3OO=>CH3OOH+C4H6Z2+3C2H4Z+R11C2H5 2.2E+0000 3.500 5675.0 ! FZZ 3268 C12H24Z+R11C2H5=>C2H6+C4H6Z2+3C2H4Z+R11C2H5 2.2E+0000 3.500 6835.0 ! FZZ 3269 C8H16Z+R1H=>H2+C4H6Z2+C2H4Z+R11C2H5 1.7E+0005 2.500 2490.0 ! FZZ 3270 C8H16Z+R2OH=>H2O+C4H6Z2+C2H4Z+R11C2H5 3.1E+0006 2.000 -300.0 ! FZZ 3271 C8H16Z+R3OOH=>H2O2+C4H6Z2+C2H4Z+R11C2H5 9.6E+0003 2.600 13900.0 ! FZZ 3272 C8H16Z+R4CH3=>CH4+C4H6Z2+C2H4Z+R11C2H5 2.2E+0000 3.500 5675.0 ! FZZ 3273 C8H16Z+R8CH3OO=>CH3OOH+C4H6Z2+C2H4Z+R11C2H5 2.2E+0000 3.500 5675.0 ! FZZ 3274 C8H16Z+R11C2H5=>C2H6+C4H6Z2+C2H4Z+R11C2H5 2.2E+0000 3.500 6835.0 ! FZZ 3275 C9H18Z+R1H=>H2+C4H6Z2+2C2H4Z+R4CH3 1.7E+0005 2.500 2490.0 ! FZZ 3276 C9H18Z+R2OH=>H2O+C4H6Z2+2C2H4Z+R4CH3 3.1E+0006 2.000 -300.0 ! FZZ 3277 C9H18Z+R3OOH=>H2O2+C4H6Z2+2C2H4Z+R4CH3 9.6E+0003 2.600 13900.0 ! FZZ 3278 C9H18Z+R4CH3=>CH4+C4H6Z2+2C2H4Z+R4CH3 2.2E+0000 3.500 5675.0 ! FZZ 3279 C9H18Z+R8CH3OO=>CH3OOH+C4H6Z2+2C2H4Z+R4CH3 2.2E+0000 3.500 5675.0 ! FZZ 3280 C9H18Z+R11C2H5=>C2H6+C4H6Z2+2C2H4Z+R4CH3 2.2E+0000 3.500 6835.0 ! FZZ 3281 C10H20Z+R1H=>H2+C4H6Z2+2C2H4Z+R11C2H5 1.7E+0005 2.500 2490.0 ! FZZ 3282 C10H20Z+R2OH=>H2O+C4H6Z2+2C2H4Z+R11C2H5 3.1E+0006 2.000 -300.0 ! FZZ 3283 C10H20Z+R3OOH=>H2O2+C4H6Z2+2C2H4Z+R11C2H5 9.6E+0003 2.600 13900.0 ! FZZ 3284 C10H20Z+R4CH3=>CH4+C4H6Z2+2C2H4Z+R11C2H5 2.2E+0000 3.500 5675.0 ! FZZ 3285 C10H20Z+R8CH3OO=>CH3OOH+C4H6Z2+2C2H4Z+R11C2H5 2.2E+0000 3.500 5675.0 ! FZZ 3286 C10H20Z+R11C2H5=>C2H6+C4H6Z2+2C2H4Z+R11C2H5 2.2E+0000 3.500 6835.0 ! FZZ 3287 !C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 6.0E+0010 0.700 7682.0 ! FZZ 3288 C7H14Z+B1O=>R2OH+C4H6Z2+C2H4Z+R4CH3 6.0E+0010 0.700 7682.0 ! FZZ 3289 C12H24Z+B1O=>R2OH+C4H6Z2+3C2H4Z+R11C2H5 6.0E+0010 0.700 7682.0 ! FZZ 3290 C8H16Z+B1O=>R2OH+C4H6Z2+C2H4Z+R11C2H5 6.0E+0010 0.700 7682.0 ! FZZ 3291 C9H18Z+B1O=>R2OH+C4H6Z2+2C2H4Z+R4CH3 6.0E+0010 0.700 7682.0 ! FZZ 3292 C10H20Z+B1O=>R2OH+C4H6Z2+2C2H4Z+R11C2H5 6.0E+0010 0.700 7682.0 ! FZZ 3293 ! Metathesis with YH C3H6Y+R1H=>R42C3H5Y+H2 5.7E+0004 2.500 290.0 ! MES 3294 !C3H6Y+R2OH=>R42C3H5Y+H2O 3.0E+0006 2.000 -1515.0 ! MES 3295 !H abstration by OH Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 C3H6Y+R2OH=>R42C3H5Y+H2O 1.95E+0005 2.500 729.3 ! MES 3295 C3H6Y+R3OOH=>R42C3H5Y+H2O2 6.3E+0003 2.600 12400.0 ! MES 3296 C3H6Y+R4CH3=>R42C3H5Y+CH4 1.3E+0000 3.500 3575.0 ! MES 3297 C3H6Y+R8CH3OO=>R42C3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 3298 C3H6Y+R11C2H5=>R42C3H5Y+C2H6 1.4E+0000 3.500 4335.0 ! MES 3299 !C4H8Y+R1H=>R527C4H7Y+H2 5.7E+0004 2.500 290.0 ! MES 3300 !Ref Mehl et al. PCI 33 (2011) 193–200 C4H8Y+R1H=>R527C4H7Y+H2 3.376E+05 2.360 207.0 ! MES 3300 !C4H8Y+R2OH=>R527C4H7Y+H2O 3.0E+0006 2.000 -1515.0 ! MES 3301 !H abstration by OH Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 C4H8Y+R2OH=>R527C4H7Y+H2O 1.95E+0005 2.500 729.3 ! MES 3301 C4H8Y+R3OOH=>R527C4H7Y+H2O2 6.3E+0003 2.600 12400.0 ! MES 3302 C4H8Y+R4CH3=>R527C4H7Y+CH4 1.3E+0000 3.500 3575.0 ! MES 3303 C4H8Y+R8CH3OO=>R527C4H7Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 3304 C4H8Y+R11C2H5=>R527C4H7Y+C2H6 1.4E+0000 3.500 4335.0 ! MES 3305 C7H14Y+R1H=>RC7H13Y+H2 5.7E+0004 2.500 290.0 ! MES 3306 !C7H14Y+R2OH=>RC7H13Y+H2O 3.0E+0006 2.000 -1515.0 ! MES 3307 !H abstration by OH Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 C7H14Y+R2OH=>RC7H13Y+H2O 1.95E+0005 2.500 729.3 ! MES 3307 C7H14Y+R3OOH=>RC7H13Y+H2O2 6.3E+0003 2.600 12400.0 ! MES 3308 C7H14Y+R4CH3=>RC7H13Y+CH4 1.3E+0000 3.500 3575.0 ! MES 3309 C7H14Y+R8CH3OO=>RC7H13Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 3310 C7H14Y+R11C2H5=>RC7H13Y+C2H6 1.4E+0000 3.500 4335.0 ! MES 3311 C5H10Y+R1H=>RC5H9Y+H2 5.7E+0004 2.500 290.0 ! MES 3312 !C5H10Y+R2OH=>RC5H9Y+H2O 3.0E+0006 2.000 -1515.0 ! MES 3313 !H abstration by OH Para Ref:Zador Phys. Chem. Chem. Phys., 2009, 11, 11040–11053 C5H10Y+R2OH=>RC5H9Y+H2O 1.95E+0005 2.500 729.3 ! MES 3313 C5H10Y+R3OOH=>RC5H9Y+H2O2 6.3E+0003 2.600 12400.0 ! MES 3314 C5H10Y+R4CH3=>RC5H9Y+CH4 1.3E+0000 3.500 3575.0 ! MES 3315 C5H10Y+R8CH3OO=>RC5H9Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 3316 C5H10Y+R11C2H5=>RC5H9Y+C2H6 1.4E+0000 3.500 4335.0 ! MES 3317 C3H6Y+B1O=>R42C3H5Y+R2OH 9.1E+0010 0.700 3830.0 ! MES 3318 C4H8Y+B1O=>R527C4H7Y+R2OH 9.1E+0010 0.700 3830.0 ! MES 3319 C7H14Y+B1O=>RC7H13Y+R2OH 9.1E+0010 0.700 3830.0 ! MES 3320 C5H10Y+B1O=>RC5H9Y+R2OH 9.1E+0010 0.700 3830.0 ! MES 3321 ! Addition of .Y on YH RC5H9Y+C5H10Y=>R10C2H3V+4C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3322 RC5H9Y+C7H14Y=>R10C2H3V+5C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3323 RC5H9Y+C4H8Y=>R4CH3+C2H2T+3C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3324 RC5H9Y+C3H6Y=>R10C2H3V+3C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3325 RC7H13Y+C5H10Y=>R10C2H3V+5C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3326 RC7H13Y+C7H14Y=>R10C2H3V+6C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3327 RC7H13Y+C4H8Y=>R4CH3+C2H2T+4C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3328 RC7H13Y+C3H6Y=>R10C2H3V+4C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3329 !RC2H3YV+C5H10Y=>R4CH3+C2H2T+2C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3330 R10C2H3V+C5H10Y=>R4CH3+C2H2T+2C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3330 !RC2H3YV+C7H14Y=>R4CH3+C2H2T+3C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3331 R10C2H3V+C7H14Y=>R4CH3+C2H2T+3C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3331 !RC2H3YV+C4H8Y=>R10C2H3V+2C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3332 R10C2H3V+C4H8Y=>R10C2H3V+2C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3332 !RC2H3YV+C3H6Y=>R4CH3+C2H2T+C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3333 R10C2H3V+C3H6Y=>R4CH3+C2H2T+C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3333 RC6H11Y+C5H10Y=>R4CH3+C2H2T+4C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3334 RC6H11Y+C7H14Y=>R4CH3+C2H2T+5C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3335 RC6H11Y+C4H8Y=>R10C2H3V+4C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3336 RC6H11Y+C3H6Y=>R4CH3+C2H2T+3C2H4Z 6.0E+0009 0.000 11400.0 ! ADY 3337 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 9.0E+0006 2.000 5000.0 ! AL 3338 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 1.3E+0006 2.000 -765.0 ! AL 3339 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 4.0E+0011 0.000 15500.0 ! AL 3340 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 2.0E+0011 0.000 9600.0 ! AL 3341 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 3.0E+0012 0.000 17500.0 ! AL 3342 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 2.0E+0011 0.000 11000.0 ! AL 3343 C4H9OH+R1H=>H2+R2OH+C4H8Y 9.0E+0006 2.000 5000.0 ! AL 3344 C4H9OH+R1H=>H2+R4CH3+C2H6CO 4.2E+0006 2.000 2400.0 ! AL 3345 C4H9OH+R2OH=>H2O+R2OH+C4H8Y 1.3E+0006 2.000 -765.0 ! AL 3346 C4H9OH+R2OH=>H2O+R4CH3+C2H6CO 4.0E+0012 0.000 443.0 ! AL 3347 C4H9OH+R3OOH=>H2O2+R2OH+C4H8Y 4.0E+0011 0.000 15500.0 ! AL 3348 C4H9OH+R3OOH=>H2O2+R4CH3+C2H6CO 1.0E+0012 0.000 14000.0 ! AL 3349 C4H9OH+R4CH3=>CH4+R2OH+C4H8Y 2.0E+0011 0.000 9600.0 ! AL 3350 C4H9OH+R4CH3=>CH4+R4CH3+C2H6CO 1.0E+0011 0.000 7600.0 ! AL 3351 C4H9OH+R8CH3OO=>CH3OOH+R2OH+C4H8Y 3.0E+0012 0.000 17500.0 ! AL 3352 C4H9OH+R11C2H5=>C2H6+R2OH+C4H8Y 2.0E+0011 0.000 11000.0 ! AL 3353 C4H9OH+R11C2H5=>C2H6+R4CH3+C2H6CO 1.0E+0011 0.000 9200.0 ! AL 3354 C5H11OH+R1H=>H2+R2OH+C5H10Z 9.0E+0006 2.000 5000.0 ! AL 3355 C5H11OH+R1H=>H2+R4CH3+C3H8CO 4.2E+0006 2.000 2400.0 ! AL 3356 C5H11OH+R2OH=>H2O+R2OH+C5H10Z 1.3E+0006 2.000 -765.0 ! AL 3357 C5H11OH+R2OH=>H2O+R4CH3+C3H8CO 4.0E+0012 0.000 443.0 ! AL 3358 C5H11OH+R3OOH=>H2O2+R2OH+C5H10Z 4.0E+0011 0.000 15500.0 ! AL 3359 C5H11OH+R3OOH=>H2O2+R4CH3+C3H8CO 1.0E+0012 0.000 14000.0 ! AL 3360 C5H11OH+R4CH3=>CH4+R2OH+C5H10Z 2.0E+0011 0.000 9600.0 ! AL 3361 C5H11OH+R4CH3=>CH4+R4CH3+C3H8CO 1.0E+0011 0.000 7600.0 ! AL 3362 C5H11OH+R8CH3OO=>CH3OOH+R2OH+C5H10Z 3.0E+0012 0.000 17500.0 ! AL 3363 C5H11OH+R11C2H5=>C2H6+R2OH+C5H10Z 2.0E+0011 0.000 11000.0 ! AL 3364 C5H11OH+R11C2H5=>C2H6+R4CH3+C3H8CO 1.0E+0011 0.000 9200.0 ! AL 3365 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 9.0E+0006 2.000 5000.0 ! AL 3366 C4H9OH+B1O=>R2OH+R2OH+C4H8Y 9.0E+0006 2.000 5000.0 ! AL 3367 C4H9OH+B1O=>R2OH+R4CH3+C2H6CO 4.2E+0006 2.000 2400.0 ! AL 3368 C5H11OH+B1O=>R2OH+R2OH+C5H10Z 9.0E+0006 2.000 5000.0 ! AL 3369 C5H11OH+B1O=>R2OH+R4CH3+C3H8CO 4.2E+0006 2.000 2400.0 ! AL 3370 ! Aldehydes metathesis !C2H5CHO+R1H=>H2+R713C2H5CO 4.0E+0013 0.000 4200.0 ! ALD 3371 !C2H5CHO+R2OH=>H2O+R713C2H5CO 4.2E+0012 0.000 500.0 ! ALD 3372 !C2H5CHO+R3OOH=>H2O2+R713C2H5CO 1.0E+0012 0.000 10000.0 ! ALD 3373 !C2H5CHO+R4CH3=>CH4+R713C2H5CO 2.0E-0006 5.600 2500.0 ! ALD 3374 !C2H5CHO+R11C2H5=>C2H6+R713C2H5CO 1.3E+0012 0.000 8500.0 ! ALD 3375 !H-ABSTRACTION propanal ! M. Pelucchi et al. / Combustion and Flame 162 (2015) 265–286 ! ALFA C2H5CHO+R1H<=>R713C2H5CO+H2 1.000E+005 2.58 1220.0 C2H5CHO+R2OH<=>R713C2H5CO+H2O 1.700E+012 0.00 -619.0 C2H5CHO+B1O<=>R713C2H5CO+R2OH 5.940E+012 0.00 1868.0 C2H5CHO+R3OOH<=>R713C2H5CO+H2O2 0.950E+004 2.70 11520.0 C2H5CHO+R4CH3<=>R713C2H5CO+CH4 1.420E-003 4.58 1966.0 C2H5CHO+R11C2H5<=>R713C2H5CO+C2H6 7.360E+004 2.00 5917.09 C2H5CHO+R7CH3O<=>R713C2H5CO+CH3OH 1.000E+012 0.00 3300.0 C2H5CHO+R8CH3OO<=>R713C2H5CO+CH3OOH 3.010E+012 0.00 11920.0 C2H5CHO+O2<=>R713C2H5CO+R3OOH 9.030E+013 0.00 43320.0 C2H5CHO+R15C2H5O<=>R713C2H5CO+C2H5OH 6.030E+011 0.00 3300.0 C2H5CHO+R10C2H3V<=>R713C2H5CO+C2H4Z 3.256E+005 2.00 3965.7 ! BETA (SERINYEL ET AL. 2010) C2H5CHO+R1H<=>R717C2H4CHO+H2 2.15E+06 2.29 2.88E+03 C2H5CHO+R4CH3<=>R717C2H4CHO+CH4 2.55E+01 3.28 5.27E+03 C2H5CHO+B1O<=>R717C2H4CHO+R2OH 2.16E+11 0.23 2.97E+03 C2H5CHO+R11C2H5<=>R717C2H4CHO+C2H6 4.50E+10 0.00 8.60E+03 C2H5CHO+R10C2H3V<=>R717C2H4CHO+C2H4Z 4.50E+10 0.00 5.60E+03 C2H5CHO+R7CH3O<=>R717C2H4CHO+CH3OH 8.64E+11 0.00 4.57E+03 C2H5CHO+R15C2H5O<=>R717C2H4CHO+C2H5OH 8.64E+11 0.00 4.57E+03 C2H5CHO+O2<=>R717C2H4CHO+R3OOH 3.03E+13 0.00 4.59E+04 C2H5CHO+R2OH<=>R717C2H4CHO+H2O 2.36E+02 3.15 3050.04 C2H5CHO+R3OOH<=>R717C2H4CHO+H2O2 2.02E-01 3.82 9348.83 C2H5CHO+R8CH3OO<=>R717C2H4CHO+CH3OOH 5.16E+12 0.05 1.79E+04 !GAMMA C2H5CHO+R1H<=>R332C2H4CHO+H2 2.63E+05 2.69 6.45E+03 C2H5CHO+R4CH3<=>R332C2H4CHO+CH4 9.04E-01 3.65 7.15E+03 C2H5CHO+B1O<=>R332C2H4CHO+R2OH 2.82E+13 0.00 7.85E+03 C2H5CHO+R11C2H5<=>R332C2H4CHO+C2H6 7.90E+10 0.00 1.23E+04 C2H5CHO+R15C2H5O<=>R332C2H4CHO+C2H5OH 1.50E+11 0.00 7.00E+03 C2H5CHO+R7CH3O<=>R332C2H4CHO+CH3OH 1.50E+11 0.00 7.00E+03 C2H5CHO+O2<=>R332C2H4CHO+R3OOH 3.00E+13 0.00 5.23E+04 C2H5CHO+R3OOH<=>R332C2H4CHO+H2O2 4.08E+01 3.59 1.72E+04 C2H5CHO+R8CH3OO<=>R332C2H4CHO+CH3OOH 6.93E-01 3.97 1.83E+04 C2H5CHO+R2OH<=>R332C2H4CHO+H2O 2.64E+09 0.97 1.59E+03 C2H3CHOZ+R1H=>H2+RCOC2H3Z 4.0E+0013 0.000 4200.0 ! ALD 3376 C2H3CHOZ+R2OH=>H2O+RCOC2H3Z 4.2E+0012 0.000 500.0 ! ALD 3377 C2H3CHOZ+R3OOH=>H2O2+RCOC2H3Z 1.0E+0012 0.000 10000.0 ! ALD 3378 C2H3CHOZ+R4CH3=>CH4+RCOC2H3Z 2.0E-0006 5.600 2500.0 ! ALD 3379 C2H3CHOZ+R11C2H5=>C2H6+RCOC2H3Z 1.3E+0012 0.000 8500.0 ! ALD 3380 !C4H9CHO+R1H=>H2+R71C4H9CO 4.0E+0013 0.000 4200.0 ! ALD 3381 !C4H9CHO+R2OH=>H2O+R71C4H9CO 4.2E+0012 0.000 500.0 ! ALD 3382 !C4H9CHO+R3OOH=>H2O2+R71C4H9CO 1.0E+0012 0.000 10000.0 ! ALD 3383 !C4H9CHO+R4CH3=>CH4+R71C4H9CO 2.0E-0006 5.600 2500.0 ! ALD 3384 !C4H9CHO+R11C2H5=>C2H6+R71C4H9CO 1.3E+0012 0.000 8500.0 ! ALD 3385 !ABSTRACTIONS OF pentanal ! M. Pelucchi et al. / Combustion and Flame 162 (2015) 265–286 !ALFA C4H9CHO+R1H<=>R71C4H9CO+H2 1.000E+005 2.580 1220.0 C4H9CHO+R2OH<=>R71C4H9CO+H2O 1.700E+012 0.000 -619.0 C4H9CHO+B1O<=>R71C4H9CO+R2OH 5.940E+012 0.000 1868.0 C4H9CHO+R3OOH<=>R71C4H9CO+H2O2 0.950E+004 2.70 11520.0 C4H9CHO+R4CH3<=>R71C4H9CO+CH4 1.420E-003 4.580 1966.0 C4H9CHO+R11C2H5<=>R71C4H9CO+C2H6 7.360E+004 2.000 5917.09 C4H9CHO+R7CH3O<=>R71C4H9CO+CH3OH 1.000E+012 0.000 3300.0 C4H9CHO+R8CH3OO<=>R71C4H9CO+CH3OOH 3.010E+012 0.000 11920.0 C4H9CHO+O2<=>R71C4H9CO+R3OOH 9.030E+013 0.000 43320.0 C4H9CHO+R10C2H3V<=>R71C4H9CO+C2H4Z 3.256E+005 2.000 3965.69 C4H9CHO+R15C2H5O<=>R71C4H9CO+C2H5OH 6.03E+11 0.000 3300.00 !BETA C4H9CHO+R1H<=>R331C4H8CHO+H2 2.15E+06 2.29 2.88E+03 C4H9CHO+R4CH3<=>R331C4H8CHO+CH4 2.55E+01 3.28 5.27E+03 C4H9CHO+B1O<=>R331C4H8CHO+R2OH 2.16E+11 0.23 2.97E+03 C4H9CHO+R11C2H5<=>R331C4H8CHO+C2H6 4.50E+10 0.00 8.60E+03 C4H9CHO+R15C2H5O<=>R331C4H8CHO+C2H5OH 8.64E+11 0.00 4.57E+03 C4H9CHO+R7CH3O<=>R331C4H8CHO+CH3OH 8.64E+11 0.00 4.57E+03 C4H9CHO+O2<=>R331C4H8CHO+R3OOH 3.03E+13 0.00 4.59E+04 C4H9CHO+R2OH<=>R331C4H8CHO+H2O 2.36E+02 3.15 3050.04 !CWZHOU C4H9CHO+R3OOH<=>R331C4H8CHO+H2O2 2.02E-01 3.82 9348.83 !JORGE MENDES C4H9CHO+R8CH3OO<=>R331C4H8CHO+CH3OOH 5.16E+12 0.05 1.79E+04 C4H9CHO+R10C2H3V<=>R331C4H8CHO+C2H4Z 4.50E+10 0.00 5.60E+03 !GAMMA C4H9CHO+R1H<=>R529C4H8CHO+H2 1.300E+006 2.400 4471.0 C4H9CHO+R4CH3<=>R529C4H8CHO+CH4 1.510E+000 3.460 5481.0 C4H9CHO+B1O<=>R529C4H8CHO+R2OH 2.810E+013 0.000 5200.0 C4H9CHO+R11C2H5<=>R529C4H8CHO+C2H6 5.000E+010 0.000 10400.0 C4H9CHO+R15C2H5O<=>R529C4H8CHO+C2H5OH 3.000E+011 0.000 7000.0 C4H9CHO+R7CH3O<=>R529C4H8CHO+CH3OH 3.000E+011 0.000 7000.0 C4H9CHO+O2<=>R529C4H8CHO+R3OOH 2.000E+013 0.000 49800.0 C4H9CHO+R3OOH<=>R529C4H8CHO+H2O2 6.320E+001 3.370 13720.0 C4H9CHO+R8CH3OO<=>R529C4H8CHO+CH3OOH 1.018E+001 3.580 14810.0 C4H9CHO+R2OH<=>R529C4H8CHO+H2O 4.670E+007 1.610 -35.0 C4H9CHO+R10C2H3V<=>R529C4H8CHO+C2H4Z 4.000E+011 0.000 16800.0 C4H9CHO+R17C2H5OO<=>R529C4H8CHO+C2H5OOH 6.320E+001 3.370 13720.0 !DELTA C4H9CHO+R1H<=>R165C4H8CHO+H2 1.300E+006 2.400 4471.0 C4H9CHO+R4CH3<=>R165C4H8CHO+CH4 1.510E+000 3.460 5481.0 C4H9CHO+B1O<=>R165C4H8CHO+R2OH 2.810E+013 0.000 5200.0 C4H9CHO+R11C2H5<=>R165C4H8CHO+C2H6 5.000E+010 0.000 10400.0 C4H9CHO+R15C2H5O<=>R165C4H8CHO+C2H5OH 3.000E+011 0.000 7000.0 C4H9CHO+R7CH3O<=>R165C4H8CHO+CH3OH 3.000E+011 0.000 7000.0 C4H9CHO+O2<=>R165C4H8CHO+R3OOH 2.000E+013 0.000 49800.0 C4H9CHO+R3OOH<=>R165C4H8CHO+H2O2 6.320E+001 3.370 13720.0 C4H9CHO+R8CH3OO<=>R165C4H8CHO+CH3OOH 1.018E+001 3.580 14810.0 C4H9CHO+R2OH<=>R165C4H8CHO+H2O 4.670E+007 1.610 -35.0 C4H9CHO+R10C2H3V<=>R165C4H8CHO+C2H4Z 4.000E+011 0.000 16800.0 C4H9CHO+R17C2H5OO<=>R165C4H8CHO+C2H5OOH 6.320E+001 3.370 13720.0 !EPSILON C4H9CHO+R1H<=>R166C4H8CHO+H2 2.63E+05 2.69 6.45E+03 C4H9CHO+R4CH3<=>R166C4H8CHO+CH4 9.04E-01 3.65 7.15E+03 C4H9CHO+B1O<=>R166C4H8CHO+R2OH 2.82E+13 0.00 7.85E+03 C4H9CHO+R11C2H5<=>R166C4H8CHO+C2H6 7.90E+10 0.00 1.23E+04 C4H9CHO+R15C2H5O<=>R166C4H8CHO+C2H5OH 1.50E+11 0.00 7.00E+03 C4H9CHO+R7CH3O<=>R166C4H8CHO+CH3OH 1.50E+11 0.00 7.00E+03 C4H9CHO+O2<=>R166C4H8CHO+R3OOH 3.00E+13 0.00 5.23E+04 C4H9CHO+R3OOH<=>R166C4H8CHO+H2O2 1.02E+01 3.59 1.72E+04 C4H9CHO+R8CH3OO<=>R166C4H8CHO+CH3OOH 6.93E-01 3.97 1.83E+04 C4H9CHO+R2OH<=>R166C4H8CHO+H2O 2.64E+09 0.97 1.59E+03 !C3H7CHO+R1H=>H2+RCOC3H7 4.0E+0013 0.000 4200.0 ! ALD 3386 !C3H7CHO+R2OH=>H2O+RCOC3H7 4.2E+0012 0.000 500.0 ! ALD 3387 !C3H7CHO+R3OOH=>H2O2+RCOC3H7 1.0E+0012 0.000 10000.0 ! ALD 3388 !C3H7CHO+R4CH3=>CH4+RCOC3H7 2.0E-0006 5.600 2500.0 ! ALD 3389 !C3H7CHO+R11C2H5=>C2H6+RCOC3H7 1.3E+0012 0.000 8500.0 ! ALD 3390 !ABSTRACTIONS OF butanal ! M. Pelucchi et al. / Combustion and Flame 162 (2015) 265–286 !ALFA C3H7CHO+R1H<=>RCOC3H7+H2 1.000E+005 2.580 1220.0 C3H7CHO+R2OH<=>RCOC3H7+H2O 1.700E+012 0.000 -619.0 C3H7CHO+B1O<=>RCOC3H7+R2OH 5.940E+012 0.000 1868.0 C3H7CHO+R3OOH<=>RCOC3H7+H2O2 0.950E+004 2.70 11520.0 C3H7CHO+R4CH3<=>RCOC3H7+CH4 1.420E-003 4.580 1966.0 C3H7CHO+R11C2H5<=>RCOC3H7+C2H6 7.360E+004 2.000 5917.09 C3H7CHO+R7CH3O<=>RCOC3H7+CH3OH 1.000E+012 0.000 3300.0 C3H7CHO+R8CH3OO<=>RCOC3H7+CH3OOH 3.010E+012 0.000 11920.0 C3H7CHO+O2<=>RCOC3H7+R3OOH 9.030E+013 0.000 43320.0 C3H7CHO+R10C2H3V<=>RCOC3H7+C2H4Z 3.256E+005 2.000 3965.69 C3H7CHO+R15C2H5O<=>RCOC3H7+C2H5OH 6.030E+011 0.000 3300.00 !BETA C3H7CHO+R1H<=>R772C3H6CHO+H2 2.15E+06 2.29 2.88E+03 C3H7CHO+R4CH3<=>R772C3H6CHO+CH4 2.55E+01 3.28 5.27E+03 C3H7CHO+B1O<=>R772C3H6CHO+R2OH 2.16E+11 0.23 2.97E+03 C3H7CHO+R11C2H5<=>R772C3H6CHO+C2H6 4.50E+10 0.00 8.60E+03 C3H7CHO+R15C2H5O<=>R772C3H6CHO+C2H5OH 8.64E+11 0.00 4.57E+03 C3H7CHO+R7CH3O<=>R772C3H6CHO+CH3OH 8.64E+11 0.00 4.57E+03 C3H7CHO+O2<=>R772C3H6CHO+R3OOH 3.03E+13 0.00 4.59E+04 C3H7CHO+R2OH<=>R772C3H6CHO+H2O 2.36E+02 3.15 3050.04 !CWZHOU C3H7CHO+R3OOH<=>R772C3H6CHO+H2O2 2.02E-01 3.82 9348.83 !JORGE MENDES C3H7CHO+R8CH3OO<=>R772C3H6CHO+CH3OOH 5.16E+12 0.05 1.79E+04 C3H7CHO+R10C2H3V<=>R772C3H6CHO+C2H4Z 4.50E+10 0.00 5.60E+03 !GAMMA !1/2 BUTANE SC4H9 (R3OOH R8CH3OO..SHOULD WE TAKE IT FROM CARTENSEN STILL?) C3H7CHO+R1H<=>R771C3H6CHO+H2 1.300E+006 2.400 4471.0 C3H7CHO+R4CH3<=>R771C3H6CHO+CH4 1.510E+000 3.460 5481.0 C3H7CHO+B1O<=>R771C3H6CHO+R2OH 2.810E+013 0.000 5200.0 C3H7CHO+R11C2H5<=>R771C3H6CHO+C2H6 5.000E+010 0.000 10400.0 C3H7CHO+R15C2H5O<=>R771C3H6CHO+C2H5OH 3.000E+011 0.000 7000.0 C3H7CHO+R7CH3O<=>R771C3H6CHO+CH3OH 3.000E+011 0.000 7000.0 C3H7CHO+O2<=>R771C3H6CHO+R3OOH 2.000E+013 0.000 49800.0 C3H7CHO+R3OOH<=>R771C3H6CHO+H2O2 6.320E+001 3.370 13720.0 C3H7CHO+R8CH3OO<=>R771C3H6CHO+CH3OOH 1.018E+001 3.580 14810.0 C3H7CHO+R2OH<=>R771C3H6CHO+H2O 4.670E+007 1.610 -35.0 C3H7CHO+R10C2H3V<=>R771C3H6CHO+C2H4Z 4.000E+011 0.000 16800.0 C3H7CHO+R17C2H5OO<=>R771C3H6CHO+C2H5OOH 6.320E+001 3.370 13720.0 !DELTA C3H7CHO+R1H<=>R764C3H6CHO+H2 2.63E+05 2.69 6.45E+03 C3H7CHO+R4CH3<=>R764C3H6CHO+CH4 9.04E-01 3.65 7.15E+03 C3H7CHO+B1O<=>R764C3H6CHO+R2OH 2.82E+13 0.00 7.85E+03 C3H7CHO+R11C2H5<=>R764C3H6CHO+C2H6 7.90E+10 0.00 1.23E+04 C3H7CHO+R15C2H5O<=>R764C3H6CHO+C2H5OH 1.50E+11 0.00 7.00E+03 C3H7CHO+R7CH3O<=>R764C3H6CHO+CH3OH 1.50E+11 0.00 7.00E+03 C3H7CHO+O2<=>R764C3H6CHO+R3OOH 3.00E+13 0.00 5.23E+04 C3H7CHO+R3OOH<=>R764C3H6CHO+H2O2 1.02E+01 3.59 1.72E+04 C3H7CHO+R8CH3OO<=>R764C3H6CHO+CH3OOH 6.93E-01 3.97 1.83E+04 C3H7CHO+R2OH<=>R764C3H6CHO+H2O 2.64E+09 0.97 1.59E+03 RCOC3H7<=>R764C3H6CHO 8.6E+0008 1.000 25800.0 R772C3H6CHO=>R4CH3+C2H3CHOZ 2.0E+0013 0.000 31000.0 R771C3H6CHO=>R5CHO+C3H6Y 2.0E+0013 0.000 27700.0 !C5H11CHO+R1H=>H2+RCOC5H11 4.0E+0013 0.000 4200.0 ! ALD 3391 !C5H11CHO+R2OH=>H2O+RCOC5H11 4.2E+0012 0.000 500.0 ! ALD 3392 !C5H11CHO+R3OOH=>H2O2+RCOC5H11 1.0E+0012 0.000 10000.0 ! ALD 3393 !C5H11CHO+R4CH3=>CH4+RCOC5H11 2.0E-0006 5.600 2500.0 ! ALD 3394 !C5H11CHO+R11C2H5=>C2H6+RCOC5H11 1.3E+0012 0.000 8500.0 ! ALD 3395 !ABSTRACTIONS OF hexanal ! M. Pelucchi et al. / Combustion and Flame 162 (2015) 265–286 !ALFA C5H11CHO+R1H<=>RCOC5H11+H2 1.000E+005 2.580 1220.0 C5H11CHO+R2OH<=>RCOC5H11+H2O 1.700E+012 0.000 -619.0 C5H11CHO+B1O<=>RCOC5H11+R2OH 5.940E+012 0.000 1868.0 C5H11CHO+R3OOH<=>RCOC5H11+H2O2 0.950E+004 2.70 11520.0 C5H11CHO+R4CH3<=>RCOC5H11+CH4 1.420E-003 4.580 1966.0 C5H11CHO+R11C2H5<=>RCOC5H11+C2H6 7.360E+004 2.000 5917.09 C5H11CHO+R7CH3O<=>RCOC5H11+CH3OH 1.000E+012 0.000 3300.0 C5H11CHO+R8CH3OO<=>RCOC5H11+CH3OOH 3.010E+012 0.000 11920.0 C5H11CHO+O2<=>RCOC5H11+R3OOH 9.030E+013 0.000 43320.0 C5H11CHO+R10C2H3V<=>RCOC5H11+C2H4Z 3.256E+005 2.000 3965.69 C5H11CHO+R15C2H5O<=>RCOC5H11+C2H5OH 6.03E+11 0.000 3300.00 !BETA C5H11CHO+R1H<=>RnC5H10CHO-1+H2 2.15E+06 2.29 2.88E+03 C5H11CHO+R4CH3<=>RnC5H10CHO-1+CH4 2.55E+01 3.28 5.27E+03 C5H11CHO+B1O<=>RnC5H10CHO-1+R2OH 2.16E+11 0.23 2.97E+03 C5H11CHO+R11C2H5<=>RnC5H10CHO-1+C2H6 4.50E+10 0.00 8.60E+03 C5H11CHO+R15C2H5O<=>RnC5H10CHO-1+C2H5OH 8.64E+11 0.00 4.57E+03 C5H11CHO+R7CH3O<=>RnC5H10CHO-1+CH3OH 8.64E+11 0.00 4.57E+03 C5H11CHO+O2<=>RnC5H10CHO-1+R3OOH 3.03E+13 0.00 4.59E+04 C5H11CHO+R2OH<=>RnC5H10CHO-1+H2O 2.36E+02 3.15 3050.04 !CWZHOU C5H11CHO+R3OOH<=>RnC5H10CHO-1+H2O2 2.02E-01 3.82 9348.83 !JORGE MENDES C5H11CHO+R8CH3OO<=>RnC5H10CHO-1+CH3OOH 5.16E+12 0.05 1.79E+04 C5H11CHO+R10C2H3V<=>RnC5H10CHO-1+C2H4Z 4.50E+10 0.00 5.60E+03 !GAMMA C5H11CHO+R1H<=>RnC5H10CHO-2+H2 1.300E+006 2.400 4471.0 C5H11CHO+R4CH3<=>RnC5H10CHO-2+CH4 1.510E+000 3.460 5481.0 C5H11CHO+B1O<=>RnC5H10CHO-2+R2OH 2.810E+013 0.000 5200.0 C5H11CHO+R11C2H5<=>RnC5H10CHO-2+C2H6 5.000E+010 0.000 10400.0 C5H11CHO+R15C2H5O<=>RnC5H10CHO-2+C2H5OH 3.000E+011 0.000 7000.0 C5H11CHO+R7CH3O<=>RnC5H10CHO-2+CH3OH 3.000E+011 0.000 7000.0 C5H11CHO+O2<=>RnC5H10CHO-2+R3OOH 2.000E+013 0.000 49800.0 C5H11CHO+R3OOH<=>RnC5H10CHO-2+H2O2 6.320E+001 3.370 13720.0 C5H11CHO+R8CH3OO<=>RnC5H10CHO-2+CH3OOH 1.018E+001 3.580 14810.0 C5H11CHO+R2OH<=>RnC5H10CHO-2+H2O 4.670E+007 1.610 -35.0 C5H11CHO+R10C2H3V<=>RnC5H10CHO-2+C2H4Z 4.000E+011 0.000 16800.0 C5H11CHO+R17C2H5OO<=>RnC5H10CHO-2+C2H5OOH 6.320E+001 3.370 13720.0 !DELTA C5H11CHO+R1H<=>RnC5H10CHO-3+H2 1.300E+006 2.400 4471.0 C5H11CHO+R4CH3<=>RnC5H10CHO-3+CH4 1.510E+000 3.460 5481.0 C5H11CHO+B1O<=>RnC5H10CHO-3+R2OH 2.810E+013 0.000 5200.0 C5H11CHO+R11C2H5<=>RnC5H10CHO-3+C2H6 5.000E+010 0.000 10400.0 C5H11CHO+R15C2H5O<=>RnC5H10CHO-3+C2H5OH 3.000E+011 0.000 7000.0 C5H11CHO+R7CH3O<=>RnC5H10CHO-3+CH3OH 3.000E+011 0.000 7000.0 C5H11CHO+O2<=>RnC5H10CHO-3+R3OOH 2.000E+013 0.000 49800.0 C5H11CHO+R3OOH<=>RnC5H10CHO-3+H2O2 6.320E+001 3.370 13720.0 C5H11CHO+R8CH3OO<=>RnC5H10CHO-3+CH3OOH 1.018E+001 3.580 14810.0 C5H11CHO+R2OH<=>RnC5H10CHO-3+H2O 4.670E+007 1.610 -35.0 C5H11CHO+R10C2H3V<=>RnC5H10CHO-3+C2H4Z 4.000E+011 0.000 16800.0 C5H11CHO+R17C2H5OO<=>RnC5H10CHO-3+C2H5OOH 6.320E+001 3.370 13720.0 !EPSILON C5H11CHO+R1H<=>RnC5H10CHO-4+H2 1.300E+006 2.400 4471.0 C5H11CHO+R4CH3<=>RnC5H10CHO-4+CH4 1.510E+000 3.460 5481.0 C5H11CHO+B1O<=>RnC5H10CHO-4+R2OH 2.810E+013 0.000 5200.0 C5H11CHO+R11C2H5<=>RnC5H10CHO-4+C2H6 5.000E+010 0.000 10400.0 C5H11CHO+R15C2H5O<=>RnC5H10CHO-4+C2H5OH 3.000E+011 0.000 7000.0 C5H11CHO+R7CH3O<=>RnC5H10CHO-4+CH3OH 3.000E+011 0.000 7000.0 C5H11CHO+O2<=>RnC5H10CHO-4+R3OOH 2.000E+013 0.000 49800.0 C5H11CHO+R3OOH<=>RnC5H10CHO-4+H2O2 6.320E+001 3.370 13720.0 C5H11CHO+R8CH3OO<=>RnC5H10CHO-4+CH3OOH 1.018E+001 3.580 14810.0 C5H11CHO+R2OH<=>RnC5H10CHO-4+H2O 4.670E+007 1.610 -35.0 C5H11CHO+R10C2H3V<=>RnC5H10CHO-4+C2H4Z 4.000E+011 0.000 16800.0 C5H11CHO+R17C2H5OO<=>RnC5H10CHO-4+C2H5OOH 6.320E+001 3.370 13720.0 !DZETA C5H11CHO+R1H<=>RnC5H10CHO-5+H2 2.63E+05 2.69 6.45E+03 C5H11CHO+R4CH3<=>RnC5H10CHO-5+CH4 9.04E-01 3.65 7.15E+03 C5H11CHO+B1O<=>RnC5H10CHO-5+R2OH 2.82E+13 0.00 7.85E+03 C5H11CHO+R11C2H5<=>RnC5H10CHO-5+C2H6 7.90E+10 0.00 1.23E+04 C5H11CHO+R15C2H5O<=>RnC5H10CHO-5+C2H5OH 1.50E+11 0.00 7.00E+03 C5H11CHO+R7CH3O<=>RnC5H10CHO-5+CH3OH 1.50E+11 0.00 7.00E+03 C5H11CHO+O2<=>RnC5H10CHO-5+R3OOH 3.00E+13 0.00 5.23E+04 C5H11CHO+R3OOH<=>RnC5H10CHO-5+H2O2 1.02E+01 3.59 1.72E+04 C5H11CHO+R8CH3OO<=>RnC5H10CHO-5+CH3OOH 6.93E-01 3.97 1.83E+04 C5H11CHO+R2OH<=>RnC5H10CHO-5+H2O 2.64E+09 0.97 1.59E+03 RCOC5H11<=>RnC5H10CHO-3 5.7E+0008 1.000 23300.0 RCOC5H11<=>RnC5H10CHO-4 9.9E+0007 1.000 18000.0 RCOC5H11<=>RnC5H10CHO-5 2.5E+0007 1.000 25900.0 RnC5H10CHO-1<=>RnC5H10CHO-4 5.7E+0008 1.000 17300.0 RnC5H10CHO-1<=>RnC5H10CHO-5 1.5E+0008 1.000 14500.0 RnC5H10CHO-2<=>RnC5H10CHO-5 8.6E+0008 1.000 19800.0 RnC5H10CHO-1<=>R19C3H7+C2H3CHOZ 2.0E+0013 0.000 28700.0 RnC5H10CHO-2<=>R11C2H5+C3H5CHOZ 2.0E+0013 0.000 28700.0 RnC5H10CHO-2<=>R5CHO+C5H10Z 2.0E+0013 0.000 27700.0 RnC5H10CHO-3<=>R4CH3+C4H7CHOZ 2.0E+0013 0.000 31000.0 RnC5H10CHO-3<=>R13CH2CHO+C4H8Y 2.0E+0013 0.000 28700.0 RnC5H10CHO-4<=>R332C2H4CHO+C3H6Y 2.0E+0013 0.000 28700.0 RnC5H10CHO-5<=>R764C3H6CHO+C2H4Z 2.0E+0013 0.000 28700.0 C5H9CHOZ+R1H=>H2+RCOC5H9Z 4.0E+0013 0.000 4200.0 ! ALD 3396 C5H9CHOZ+R2OH=>H2O+RCOC5H9Z 4.2E+0012 0.000 500.0 ! ALD 3397 C5H9CHOZ+R3OOH=>H2O2+RCOC5H9Z 1.0E+0012 0.000 10000.0 ! ALD 3398 C5H9CHOZ+R4CH3=>CH4+RCOC5H9Z 2.0E-0006 5.600 2500.0 ! ALD 3399 C5H9CHOZ+R11C2H5=>C2H6+RCOC5H9Z 1.3E+0012 0.000 8500.0 ! ALD 3400 C3H5CHOZ+R1H=>H2+RCOC3H5Z 4.0E+0013 0.000 4200.0 ! ALD 3401 C3H5CHOZ+R2OH=>H2O+RCOC3H5Z 4.2E+0012 0.000 500.0 ! ALD 3402 C3H5CHOZ+R3OOH=>H2O2+RCOC3H5Z 1.0E+0012 0.000 10000.0 ! ALD 3403 C3H5CHOZ+R4CH3=>CH4+RCOC3H5Z 2.0E-0006 5.600 2500.0 ! ALD 3404 C3H5CHOZ+R11C2H5=>C2H6+RCOC3H5Z 1.3E+0012 0.000 8500.0 ! ALD 3405 C6H13CHO+R1H=>H2+RCOC6H13 4.0E+0013 0.000 4200.0 ! ALD 3406 C6H13CHO+R2OH=>H2O+RCOC6H13 4.2E+0012 0.000 500.0 ! ALD 3407 C6H13CHO+R3OOH=>H2O2+RCOC6H13 1.0E+0012 0.000 10000.0 ! ALD 3408 C6H13CHO+R4CH3=>CH4+RCOC6H13 2.0E-0006 5.600 2500.0 ! ALD 3409 C6H13CHO+R11C2H5=>C2H6+RCOC6H13 1.3E+0012 0.000 8500.0 ! ALD 3410 C4H7CHOZ+R1H=>H2+RCOC4H7Z 4.0E+0013 0.000 4200.0 ! ALD 3411 C4H7CHOZ+R2OH=>H2O+RCOC4H7Z 4.2E+0012 0.000 500.0 ! ALD 3412 C4H7CHOZ+R3OOH=>H2O2+RCOC4H7Z 1.0E+0012 0.000 10000.0 ! ALD 3413 C4H7CHOZ+R4CH3=>CH4+RCOC4H7Z 2.0E-0006 5.600 2500.0 ! ALD 3414 C4H7CHOZ+R11C2H5=>C2H6+RCOC4H7Z 1.3E+0012 0.000 8500.0 ! ALD 3415 C6H11CHOZ+R1H=>H2+RCOC6H11Z 4.0E+0013 0.000 4200.0 ! ALD 3416 C6H11CHOZ+R2OH=>H2O+RCOC6H11Z 4.2E+0012 0.000 500.0 ! ALD 3417 C6H11CHOZ+R3OOH=>H2O2+RCOC6H11Z 1.0E+0012 0.000 10000.0 ! ALD 3418 C6H11CHOZ+R4CH3=>CH4+RCOC6H11Z 2.0E-0006 5.600 2500.0 ! ALD 3419 C6H11CHOZ+R11C2H5=>C2H6+RCOC6H11Z 1.3E+0012 0.000 8500.0 ! ALD 3420 C10H21CHO+R1H=>H2+RCOC10H21 4.0E+0013 0.000 4200.0 ! ALD 3421 C10H21CHO+R2OH=>H2O+RCOC10H21 4.2E+0012 0.000 500.0 ! ALD 3422 C10H21CHO+R3OOH=>H2O2+RCOC10H21 1.0E+0012 0.000 10000.0 ! ALD 3423 C10H21CHO+R4CH3=>CH4+RCOC10H21 2.0E-0006 5.600 2500.0 ! ALD 3424 C10H21CHO+R11C2H5=>C2H6+RCOC10H21 1.3E+0012 0.000 8500.0 ! ALD 3425 C7H15CHO+R1H=>H2+RCOC7H15 4.0E+0013 0.000 4200.0 ! ALD 3426 C7H15CHO+R2OH=>H2O+RCOC7H15 4.2E+0012 0.000 500.0 ! ALD 3427 C7H15CHO+R3OOH=>H2O2+RCOC7H15 1.0E+0012 0.000 10000.0 ! ALD 3428 C7H15CHO+R4CH3=>CH4+RCOC7H15 2.0E-0006 5.600 2500.0 ! ALD 3429 C7H15CHO+R11C2H5=>C2H6+RCOC7H15 1.3E+0012 0.000 8500.0 ! ALD 3430 C8H17CHO+R1H=>H2+RCOC8H17 4.0E+0013 0.000 4200.0 ! ALD 3431 C8H17CHO+R2OH=>H2O+RCOC8H17 4.2E+0012 0.000 500.0 ! ALD 3432 C8H17CHO+R3OOH=>H2O2+RCOC8H17 1.0E+0012 0.000 10000.0 ! ALD 3433 C8H17CHO+R4CH3=>CH4+RCOC8H17 2.0E-0006 5.600 2500.0 ! ALD 3434 C8H17CHO+R11C2H5=>C2H6+RCOC8H17 1.3E+0012 0.000 8500.0 ! ALD 3435 ! Keto radicals to products of the base and :CO RCOC3H7=>B2CO+R4CH3+C2H4Z 2.0E+0013 0.000 28700.0 ! COR 3436 RCOC5H11=>B2CO+R4CH3+2C2H4Z 2.0E+0013 0.000 28700.0 ! COR 3437 RCOC6H13=>B2CO+R11C2H5+2C2H4Z 2.0E+0013 0.000 28700.0 ! COR 3438 RCOC10H21=>B2CO+R11C2H5+4C2H4Z 2.0E+0013 0.000 28700.0 ! COR 3439 RCOC7H15=>B2CO+R4CH3+3C2H4Z 2.0E+0013 0.000 28700.0 ! COR 3440 RCOC8H17=>B2CO+R11C2H5+3C2H4Z 2.0E+0013 0.000 28700.0 ! COR 3441 !REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) B2CO+R10C2H3V<=>RCOC2H3Z 1.510E+011 0.000 4810.0 ! COR 3442 B2CO+R751C5H9V<=>RCOC5H9Z 1.510E+011 0.000 4810.0 ! COR 3443 B2CO+R760C3H5V<=>RCOC3H5Z 1.510E+011 0.000 4810.0 ! COR 3444 B2CO+R73C4H7V<=>RCOC4H7Z 1.510E+011 0.000 4810.0 ! COR 3445 B2CO+R36C6H11V<=>RCOC6H11Z 1.510E+011 0.000 4810.0 ! COR 3446 ! keto radicals addition to O2 !RCOC2H3Z+O2=>RCOOOC2H3Z 3.0E+0019 -2.500 0.0 ! COR 3447 !RCOC3H7+O2=>RCOOOC3H7 3.0E+0019 -2.500 0.0 ! COR 3448 !RCOC5H11+O2=>RCOOOC5H11 3.0E+0019 -2.500 0.0 ! COR 3449 !RCOC5H9Z+O2=>RCOOOC5H9Z 3.0E+0019 -2.500 0.0 ! COR 3450 !RCOC3H5Z+O2=>RCOOOC3H5Z 3.0E+0019 -2.500 0.0 ! COR 3451 !RCOC6H13+O2=>RCOOOC6H13 3.0E+0019 -2.500 0.0 ! COR 3452 !RCOC4H7Z+O2=>RCOOOC4H7Z 3.0E+0019 -2.500 0.0 ! COR 3453 !RCOC6H11Z+O2=>RCOOOC6H11Z 3.0E+0019 -2.500 0.0 ! COR 3454 !RCOC10H21+O2=>RCOOOC10H21 3.0E+0019 -2.500 0.0 ! COR 3455 !RCOC7H15+O2=>RCOOOC7H15 3.0E+0019 -2.500 0.0 ! COR 3456 !RCOC8H17+O2=>RCOOOC8H17 3.0E+0019 -2.500 0.0 ! COR 3457 ! Peracide radical decomposition !RCOOOC2H3Z=>C2H2T+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3458 !RCOOOC3H7=>C3H6Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3459 !RCOOOC5H11=>C5H10Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3460 !RCOOOC5H9Z=>C5H8Z2+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3461 !RCOOOC3H5Z=>C3H4Z2+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3462 !RCOOOC6H13=>C6H12Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3463 !RCOOOC4H7Z=>C4H6Z2+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3464 !RCOOOC6H11Z=>C6H10Z2+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3465 !RCOOOC10H21=>C10H20Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3466 !RCOOOC7H15=>C7H14Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3467 !RCOOOC8H17=>C8H16Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 3468 ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 2.7E+0007 2.000 5000.0 ! FCO 3469 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 7.8E+0006 2.000 -765.0 ! FCO 3470 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 15500.0 ! FCO 3471 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E+0011 0.000 9600.0 ! FCO 3472 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 6.0E+0011 0.000 9600.0 ! FCO 3473 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 11000.0 ! FCO 3474 C3H8CO+R1H=>H2+CH2COZ+R11C2H5 2.7E+0007 2.000 5000.0 ! FCO 3475 C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 7.8E+0006 2.000 -765.0 ! FCO 3476 C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 15500.0 ! FCO 3477 C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 3478 C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 3479 C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 11000.0 ! FCO 3480 C5H12CO+R1H=>H2+CH2COZ+R11C2H5+C2H4Z 2.7E+0007 2.000 5000.0 ! FCO 3481 C5H12CO+R2OH=>H2O+CH2COZ+R11C2H5+C2H4Z 7.8E+0006 2.000 -765.0 ! FCO 3482 C5H12CO+R3OOH=>H2O2+CH2COZ+R11C2H5+C2H4Z 1.2E+0012 0.000 15500.0 ! FCO 3483 C5H12CO+R4CH3=>CH4+CH2COZ+R11C2H5+C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3484 C5H12CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5+C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3485 C5H12CO+R11C2H5=>C2H6+CH2COZ+R11C2H5+C2H4Z 6.0E+0011 0.000 11000.0 ! FCO 3486 C4H8COZ+R1H=>H2+C2H2T+CH2COZ+R4CH3 2.7E+0007 2.000 5000.0 ! FCO 3487 C4H8COZ+R2OH=>H2O+C2H2T+CH2COZ+R4CH3 7.8E+0006 2.000 -765.0 ! FCO 3488 C4H8COZ+R3OOH=>H2O2+C2H2T+CH2COZ+R4CH3 1.2E+0012 0.000 15500.0 ! FCO 3489 C4H8COZ+R4CH3=>CH4+C2H2T+CH2COZ+R4CH3 6.0E+0011 0.000 9600.0 ! FCO 3490 C4H8COZ+R8CH3OO=>CH3OOH+C2H2T+CH2COZ+R4CH3 6.0E+0011 0.000 9600.0 ! FCO 3491 C4H8COZ+R11C2H5=>C2H6+C2H2T+CH2COZ+R4CH3 6.0E+0011 0.000 11000.0 ! FCO 3492 C5H10COZ+R1H=>H2+CH2COZ+R10C2H3V+C2H4Z 2.7E+0007 2.000 5000.0 ! FCO 3493 C5H10COZ+R2OH=>H2O+CH2COZ+R10C2H3V+C2H4Z 7.8E+0006 2.000 -765.0 ! FCO 3494 C5H10COZ+R3OOH=>H2O2+CH2COZ+R10C2H3V+C2H4Z 1.2E+0012 0.000 15500.0 ! FCO 3495 C5H10COZ+R4CH3=>CH4+CH2COZ+R10C2H3V+C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3496 C5H10COZ+R8CH3OO=>CH3OOH+CH2COZ+R10C2H3V+C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3497 C5H10COZ+R11C2H5=>C2H6+CH2COZ+R10C2H3V+C2H4Z 6.0E+0011 0.000 11000.0 ! FCO 3498 C6H14CO+R1H=>H2+CH2COZ+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! FCO 3499 C6H14CO+R2OH=>H2O+CH2COZ+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! FCO 3500 C6H14CO+R3OOH=>H2O2+CH2COZ+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! FCO 3501 C6H14CO+R4CH3=>CH4+CH2COZ+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3502 C6H14CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3503 C6H14CO+R11C2H5=>C2H6+CH2COZ+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! FCO 3504 C4H10CO+R1H=>H2+CH2COZ+R4CH3+C2H4Z 2.7E+0007 2.000 5000.0 ! FCO 3505 C4H10CO+R2OH=>H2O+CH2COZ+R4CH3+C2H4Z 7.8E+0006 2.000 -765.0 ! FCO 3506 C4H10CO+R3OOH=>H2O2+CH2COZ+R4CH3+C2H4Z 1.2E+0012 0.000 15500.0 ! FCO 3507 C4H10CO+R4CH3=>CH4+CH2COZ+R4CH3+C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3508 C4H10CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3+C2H4Z 6.0E+0011 0.000 9600.0 ! FCO 3509 C4H10CO+R11C2H5=>C2H6+CH2COZ+R4CH3+C2H4Z 6.0E+0011 0.000 11000.0 ! FCO 3510 C2H4COZ+R1H=>H2+B2CO+R10C2H3V 2.7E+0007 2.000 5000.0 ! FCO 3511 C2H4COZ+R2OH=>H2O+B2CO+R10C2H3V 7.8E+0006 2.000 -765.0 ! FCO 3512 C2H4COZ+R3OOH=>H2O2+B2CO+R10C2H3V 1.2E+0012 0.000 15500.0 ! FCO 3513 C2H4COZ+R4CH3=>CH4+B2CO+R10C2H3V 6.0E+0011 0.000 9600.0 ! FCO 3514 C2H4COZ+R8CH3OO=>CH3OOH+B2CO+R10C2H3V 6.0E+0011 0.000 9600.0 ! FCO 3515 C2H4COZ+R11C2H5=>C2H6+B2CO+R10C2H3V 6.0E+0011 0.000 11000.0 ! FCO 3516 ! Alkohol ene to dienes C3H5OHZ+R1H=>H2+R2OH+C3H4Z2 9.0E+0006 2.000 5000.0 ! ROH 3517 C3H5OHZ+R2OH=>H2O+R2OH+C3H4Z2 1.3E+0006 2.000 -765.0 ! ROH 3518 C3H5OHZ+R3OOH=>H2O2+R2OH+C3H4Z2 4.0E+0011 0.000 15500.0 ! ROH 3519 C3H5OHZ+R4CH3=>CH4+R2OH+C3H4Z2 2.0E+0011 0.000 9600.0 ! ROH 3520 !C3H5OHZ+R8CH3OO=>CH3OOH+R2OH+C3H4Z2 0.0E+0000 0.000 0.0 ! ROH 3521 C3H5OHZ+R11C2H5=>C2H6+R2OH+C3H4Z2 2.0E+0011 0.000 11000.0 ! ROH 3522 C6H11OHZ+R1H=>H2+R2OH+C6H10Z2 9.0E+0006 2.000 5000.0 ! ROH 3523 C6H11OHZ+R2OH=>H2O+R2OH+C6H10Z2 1.3E+0006 2.000 -765.0 ! ROH 3524 C6H11OHZ+R3OOH=>H2O2+R2OH+C6H10Z2 4.0E+0011 0.000 15500.0 ! ROH 3525 C6H11OHZ+R4CH3=>CH4+R2OH+C6H10Z2 2.0E+0011 0.000 9600.0 ! ROH 3526 !C6H11OHZ+R8CH3OO=>CH3OOH+R2OH+C6H10Z2 0.0E+0000 0.000 0.0 ! ROH 3527 C6H11OHZ+R11C2H5=>C2H6+R2OH+C6H10Z2 2.0E+0011 0.000 11000.0 ! ROH 3528 C5H9OHZ+R1H=>H2+R2OH+C5H8Z2 9.0E+0006 2.000 5000.0 ! ROH 3529 C5H9OHZ+R2OH=>H2O+R2OH+C5H8Z2 1.3E+0006 2.000 -765.0 ! ROH 3530 C5H9OHZ+R3OOH=>H2O2+R2OH+C5H8Z2 4.0E+0011 0.000 15500.0 ! ROH 3531 C5H9OHZ+R4CH3=>CH4+R2OH+C5H8Z2 2.0E+0011 0.000 9600.0 ! ROH 3532 !C5H9OHZ+R8CH3OO=>CH3OOH+R2OH+C5H8Z2 0.0E+0000 0.000 0.0 ! ROH 3533 C5H9OHZ+R11C2H5=>C2H6+R2OH+C5H8Z2 2.0E+0011 0.000 11000.0 ! ROH 3534 C4H7OHZ+R1H=>H2+R2OH+C4H6Z2 9.0E+0006 2.000 5000.0 ! ROH 3535 C4H7OHZ+R2OH=>H2O+R2OH+C4H6Z2 1.3E+0006 2.000 -765.0 ! ROH 3536 C4H7OHZ+R3OOH=>H2O2+R2OH+C4H6Z2 4.0E+0011 0.000 15500.0 ! ROH 3537 C4H7OHZ+R4CH3=>CH4+R2OH+C4H6Z2 2.0E+0011 0.000 9600.0 ! ROH 3538 !C4H7OHZ+R8CH3OO=>CH3OOH+R2OH+C4H6Z2 0.0E+0000 0.000 0.0 ! ROH 3539 C4H7OHZ+R11C2H5=>C2H6+R2OH+C4H6Z2 2.0E+0011 0.000 11000.0 ! ROH 3540 !C3H5OHY+R1H=>H2+R2OH+C3H4YZ 9.0E+0006 2.000 5000.0 ! ROH 3541 !C3H5OHY+R2OH=>H2O+R2OH+C3H4YZ 1.3E+0006 2.000 -765.0 ! ROH 3542 !C3H5OHY+R3OOH=>H2O2+R2OH+C3H4YZ 4.0E+0011 0.000 15500.0 ! ROH 3543 !C3H5OHY+R4CH3=>CH4+R2OH+C3H4YZ 2.0E+0011 0.000 9600.0 ! ROH 3544 !C3H5OHY+R8CH3OO=>CH3OOH+R2OH+C3H4YZ 0.0E+0000 0.000 0.0 ! ROH 3545 !C3H4YZ to C3H4Z2; the following are commented after C3H5OHY to C2H5CHO !C3H5OHY+R1H=>H2+R2OH+C3H4Z2 9.0E+0006 2.000 5000.0 ! ROH 3541 !C3H5OHY+R2OH=>H2O+R2OH+C3H4Z2 1.3E+0006 2.000 -765.0 ! ROH 3542 !C3H5OHY+R3OOH=>H2O2+R2OH+C3H4Z2 4.0E+0011 0.000 15500.0 ! ROH 3543 !C3H5OHY+R4CH3=>CH4+R2OH+C3H4Z2 2.0E+0011 0.000 9600.0 ! ROH 3544 !C3H5OHY+R11C2H5=>C2H6+R2OH+C3H4Z2 2.0E+0011 0.000 11000.0 ! ROH 3546 C4H7OHY+R1H=>H2+R2OH+C4H6YZ 9.0E+0006 2.000 5000.0 ! ROH 3547 C4H7OHY+R2OH=>H2O+R2OH+C4H6YZ 1.3E+0006 2.000 -765.0 ! ROH 3548 C4H7OHY+R3OOH=>H2O2+R2OH+C4H6YZ 4.0E+0011 0.000 15500.0 ! ROH 3549 C4H7OHY+R4CH3=>CH4+R2OH+C4H6YZ 2.0E+0011 0.000 9600.0 ! ROH 3550 !C4H7OHY+R8CH3OO=>CH3OOH+R2OH+C4H6YZ 0.0E+0000 0.000 0.0 ! ROH 3551 C4H7OHY+R11C2H5=>C2H6+R2OH+C4H6YZ 2.0E+0011 0.000 11000.0 ! ROH 3552 C7H13OHZ+R1H=>H2+R2OH+C7H12Z2 9.0E+0006 2.000 5000.0 ! ROH 3553 C7H13OHZ+R2OH=>H2O+R2OH+C7H12Z2 1.3E+0006 2.000 -765.0 ! ROH 3554 C7H13OHZ+R3OOH=>H2O2+R2OH+C7H12Z2 4.0E+0011 0.000 15500.0 ! ROH 3555 C7H13OHZ+R4CH3=>CH4+R2OH+C7H12Z2 2.0E+0011 0.000 9600.0 ! ROH 3556 !C7H13OHZ+R8CH3OO=>CH3OOH+R2OH+C7H12Z2 0.0E+0000 0.000 0.0 ! ROH 3557 C7H13OHZ+R11C2H5=>C2H6+R2OH+C7H12Z2 2.0E+0011 0.000 11000.0 ! ROH 3558 ! Additions on dienes !Rates changed to that of !Liu et al. JPC 1988, 92, 131-134 C4H6Z2+R2OH=>R42C3H5Y+HCHO 8.43E+0012 0.000 -874.3 ! AD 3559 C6H10Z2+R2OH=>RC5H9Y+HCHO 8.43E+0012 0.000 -874.3 ! AD 3560 !RC5H9Y to R761C5H9X C6H10Z213+R2OH=>R761C5H9X+HCHO 8.43E+0012 0.000 -874.3 ! AD 3560 !R527C4H7Y to R37C4H7Z C5H8Z2+R2OH=>R37C4H7Z+HCHO 8.43E+0012 0.000 -874.3 ! AD 3561 C3H4Z2+R2OH=>R10C2H3V+HCHO 8.43E+0012 0.000 -874.3 ! AD 3562 !C3H4YZ+R2OH=>RC2H3YV+HCHO 1.4E+0012 0.000 -1040.0 ! AD 3563 !C3H4Z2+R2OH=>R10C2H3V+HCHO 1.4E+0012 0.000 -1040.0 ! AD 3563 duplicated !R42C3H5Y to R760C3H5V C4H6YZ+R2OH=>R760C3H5V+HCHO 8.43E+0012 0.000 -874.3 ! AD 3564 C7H12Z2+R2OH=>RC6H11Y+HCHO 8.43E+0012 0.000 -874.3 ! AD 3565 !Anology to C4H6Z2 !Liu et al. JPC 1988, 92, 131-134 C5H8Z2+R2OH=CH3CHO+R42C3H5Y 8.43E+0012 0.000 -874.3 C5H8Z2+R1H=R42C3H5Y+C2H4Z 4.0E+13 0.0 5000. ! Hidaka et al. !C5H8Z2+R2OH=R19C3H7+CH2COZ 1.000E+12 0.00 0.000E+00 ! Curran C6H10Z2+R2OH=CH3CHO+R527C4H7Y 8.43E+0012 0.000 -874.3 C6H10Z2+R1H=R527C4H7Y+C2H4Z 4.0E+13 0.0 5000. ! Hidaka et al. !C6H10Z2+R2OH=R20C4H9+CH2COZ 1.000E+12 0.00 0.000E+00 ! Curran C6H10Z213+R2OH=CH3CHO+R73C4H7V 8.43E+0012 0.000 -874.3 C6H10Z213+R1H=R73C4H7V+C2H4Z 4.0E+13 0.0 5000. ! Hidaka et al. !C6H10Z213+R2OH=R20C4H9+CH2COZ 1.000E+12 0.00 0.000E+00 ! Curran !REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) ***** ! add this specie C4H4,nC4H5,iC4H5 !*** 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=R42C3H5Y+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=R42C3H5Y+HCHO 18.0E12 0.0 -0.9E3 C4H6Z2+R2OH=CH3CHO+R10C2H3V 8.43E+0012 0.000 -874.3 !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=dC6H9Z#6 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 ! Diels Alder C4H6Z2+C2H4Z=>C6H10Z#6 3.0E+0010 0.000 27500.0 ! DA 3566 ! One more path to form C6H10Z#6 ! Para Ref: Matheu, D.M. et al. Int. J. Chem. Kinet. 35, 95 - 119 (2003). !R21C6H11Z=dC6H11#6 1.0E+0008 0.860 5900.0 ! Sirjean et al. JPCA 2008, 112, 11598–11610 dC6H11#6=R21C6H11Z 2.75E+12 0.624 30810.0 !Para Ref: Knepp, A.M. et al. J. Phys. Chem. Chem. Phys. 9, 4315 (2007). !.C6H11#6=C6H10Z#6+R1H 6.9E+0013 0.000 35495.0 ! Sirjean et al. JPCA 2008, 112, 11598–11610 dC6H11#6=C6H10Z#6+R1H 8.90E+11 0.834 36340.0 !Para Ref: Z. Serinyel et al. / Combustion and Flame 160 (2013) 2319–2332 dC6H11#6+O2=>C6H10Z#6+R3OOH 7.90E+12 0.00 5000. ! (10 x 2° alkylic H) C6H10Z2+C2H4Z=>C8H14Z#6 3.0E+0010 0.000 27500.0 ! DA 3567 C6H10Z213+C2H4Z=>C8H14Z#6 3.0E+0010 0.000 27500.0 ! DA 3567 C5H8Z2+C2H4Z=>C7H12Z#6 3.0E+0010 0.000 27500.0 ! DA 3568 C4H6YZ+C2H4Z=>C6H10Z#6 3.0E+0010 0.000 27500.0 ! DA 3569 C7H12Z2+C2H4Z=>C9H16Z#6 3.0E+0010 0.000 27500.0 ! DA 3570 ! .Y termination RC5H9Y+R1H=>C5H10Y 1.0E+0013 0.000 0.0 ! TER 3571 RC5H9Y+R2OH=>C5H9OHY 1.0E+0013 0.000 0.0 ! TER 3572 RC5H9Y+R3OOH=>C5H9OOHY 5.0E+0012 0.000 0.0 ! TER 3573 RC5H9Y+R4CH3=>C6H12Y 1.0E+0013 0.000 0.0 ! TER 3574 RC5H9Y+R5CHO=>C5H9CHOY 1.0E+0013 0.000 0.0 ! TER 3575 RC5H9Y+R6CH2OH=>C6H11OHY 1.0E+0013 0.000 0.0 ! TER 3576 RC5H9Y+R8CH3OO=>C6H12OOY 1.0E+0013 0.000 0.0 ! TER 3577 RC5H9Y+R11C2H5=>C7H14Y 1.0E+0013 0.000 0.0 ! TER 3578 RC7H13Y+R1H=>C7H14Y 1.0E+0013 0.000 0.0 ! TER 3579 RC7H13Y+R2OH=>C7H13OHY 1.0E+0013 0.000 0.0 ! TER 3580 RC7H13Y+R3OOH=>C7H13OOHY 5.0E+0012 0.000 0.0 ! TER 3581 RC7H13Y+R4CH3=>C8H16Y 1.0E+0013 0.000 0.0 ! TER 3582 RC7H13Y+R5CHO=>C7H13CHOY 1.0E+0013 0.000 0.0 ! TER 3583 RC7H13Y+R6CH2OH=>C8H15OHY 1.0E+0013 0.000 0.0 ! TER 3584 RC7H13Y+R8CH3OO=>C8H16OOY 1.0E+0013 0.000 0.0 ! TER 3585 RC7H13Y+R11C2H5=>C9H18Y 1.0E+0013 0.000 0.0 ! TER 3586 !RC2H3YV+R4CH3=>C3H6YV 1.0E+0013 0.000 0.0 ! TER 3587 !R10C2H3V+R4CH3=>C3H6Y 1.0E+0013 0.000 0.0 ! TER 3587 !RC2H3YV+R5CHO=>C2H3CHOYV 1.0E+0013 0.000 0.0 ! TER 3588 !R10C2H3V+R5CHO=>C2H3CHOZ 1.0E+0013 0.000 0.0 ! TER 3588 !RC2H3YV+R6CH2OH=>C3H5OHYV 1.0E+0013 0.000 0.0 ! TER 3589 R10C2H3V+R6CH2OH=>C3H5OHZ 1.0E+0013 0.000 0.0 ! TER 3589 !RC2H3YV+R8CH3OO=>C3H6OOYV 1.0E+0013 0.000 0.0 ! TER 3590 !R10C2H3V+R8CH3OO=>C3H6OOYV 1.0E+0013 0.000 0.0 ! TER 3590 !RC2H3YV+R11C2H5=>C4H8YV 1.0E+0013 0.000 0.0 ! TER 3591 !R10C2H3V+R11C2H5=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 3591 duplication RC6H11Y+R1H=>C6H12Y 1.0E+0013 0.000 0.0 ! TER 3592 RC6H11Y+R2OH=>C6H11OHY 1.0E+0013 0.000 0.0 ! TER 3593 RC6H11Y+R3OOH=>C6H11OOHY 5.0E+0012 0.000 0.0 ! TER 3594 RC6H11Y+R4CH3=>C7H14Y 1.0E+0013 0.000 0.0 ! TER 3595 RC6H11Y+R5CHO=>C6H11CHOY 1.0E+0013 0.000 0.0 ! TER 3596 RC6H11Y+R6CH2OH=>C7H13OHY 1.0E+0013 0.000 0.0 ! TER 3597 RC6H11Y+R8CH3OO=>C7H14OOY 1.0E+0013 0.000 0.0 ! TER 3598 RC6H11Y+R11C2H5=>C8H16Y 1.0E+0013 0.000 0.0 ! TER 3599 RC5H9Y+RC5H9Y=>C10H18Y2 1.0E+0013 0.000 0.0 ! TER 3600 RC5H9Y+RC7H13Y=>C12H22Y2 1.0E+0013 0.000 0.0 ! TER 3601 !RC5H9Y+RC2H3YV=>C7H12Y2V 1.0E+0013 0.000 0.0 ! TER 3602 RC5H9Y+R10C2H3V=>C7H12Y2V 1.0E+0013 0.000 0.0 ! TER 3602 RC5H9Y+RC6H11Y=>C11H20Y2 1.0E+0013 0.000 0.0 ! TER 3603 RC7H13Y+RC7H13Y=>C14H26Y2 1.0E+0013 0.000 0.0 ! TER 3604 !RC7H13Y+RC2H3YV=>C9H16Y2V 1.0E+0013 0.000 0.0 ! TER 3605 RC7H13Y+R10C2H3V=>C9H16Y2V 1.0E+0013 0.000 0.0 ! TER 3605 RC7H13Y+RC6H11Y=>C13H24Y2 1.0E+0013 0.000 0.0 ! TER 3606 !RC2H3YV+RC2H3YV=>C4H6Y2V2 1.0E+0013 0.000 0.0 ! TER 3607 !R10C2H3V+R10C2H3V=>C4H6Y2V2 1.0E+0013 0.000 0.0 ! TER 3607 !RC2H3YV+RC6H11Y=>C8H14Y2V 1.0E+0013 0.000 0.0 ! TER 3608 R10C2H3V+RC6H11Y=>C8H14Y2V 1.0E+0013 0.000 0.0 ! TER 3608 RC6H11Y+RC6H11Y=>C12H22Y2 1.0E+0013 0.000 0.0 ! TER 3609 ! 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)! !The following is commented, it has been accounted in R42C3H5Y ALLYL + HO2 MECHANISM !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 3.4E9 1.18 -0.4E3 !(131,-131)! !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#! C2H4O#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4O#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4O#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4O#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4O#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4O#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4O#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4O#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4O#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4O#3+R9C2HT=C2H2T+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4O#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4O#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4O#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4O#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4O#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4O#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4O#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4O#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4O#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)! !REACTIONS DE C2H5OH! !Sous-mecanisme repris de Marinov, IJCK 1999 C2H5OH(+M)=R11C2H5+R2OH(+M) 1.2E+23 -1.54 96.0E3 !! C2H5OH+B1O=R2OH+R15C2H5O 1.6E+07 2.0 4.45E+3 !! C2H5OH+R2OH=H2O+R15C2H5O 7.5E+11 0.3 1.6E+3 !! C2H5OH+R3OOH=H2O2+R15C2H5O 2.5E+12 0. 24.0E+3 !! C2H5OH+R4CH3=CH4+R15C2H5O 1.4E+02 2.99 7.65E+3 !! C2H5OH+R1H=H2+R2OH+C2H4Z 1.2E+07 1.8 5.1E+3 !! C2H5OH+B1O=R2OH+R2OH+C2H4Z 9.4E+07 1.7 5.46E+3 !! C2H5OH+R2OH=H2O+R2OH+C2H4Z 1.7E+11 0.27 0.6E+3 !! C2H5OH+R3OOH=H2O2+R2OH+C2H4Z 1.2E+04 2.55 15.7E+3 !! C2H5OH+R4CH3=CH4+R2OH+C2H4Z 2.2E+02 3.18 9.6E+3 !! C2H5OH+R1H=H2+CH3CHO+R1H 2.6E+07 1.65 2.8E+3 !! C2H5OH+B1O=R2OH+CH3CHO+R1H 1.9E+07 1.85 1.82E+3 !! C2H5OH+R2OH=H2O+CH3CHO+R1H 4.6E+11 0.15 0. !! C2H5OH+R3OOH=H2O2+CH3CHO+R1H 8.2E+03 2.55 10.7E+3 !! C2H5OH+R4CH3=CH4+CH3CHO+R1H 7.3E+02 2.99 7.9E+3 !! !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+C2H4O#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=C2H4O#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 1.5E14 0. 23.6E3 !(304,-304)! 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+C2H4O#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) 7.23E13 -0.37 0.00 !(314)! ! 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 /5.53E19 -0.76 0.00 / ! TROE /0.5 1 1.E8/ !H2O2(+M)=>R2OH+R2OH(+M) 3.00E14 0.00 48.5E3 !(-314)! ! 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 /3.0E17 0.0 45.5E3/ ! TROE /0.5 1. 1.E8/ !updated 04/01/2016 Ref:TROE, COMBUST. FLAME, 158:594-601 (2011) with correction by Galway !REF:RATE CONSTANT IS FOR N2 H2O2(+H2O)=R2OH+R2OH(+H2O) 2.00E12 0.90 48749.0 ! Troe (2011) LOW /1.865E+025 -2.30 48749.0/ TROE /5.100E-001 1.000E-030 1.000E+030/ H2O2(+M)=R2OH+R2OH(+M) 2.00E12 0.90 48749.0 ! Troe (2011) LOW /2.490E+024 -2.30 48749.0/ TROE /4.300E-001 1.000E-030 1.000E+030/ H2O/ 0.00/ CO2/ 1.60/ N2/ 1.50/ O2/ 1.20/ HE/ 0.65/ H2O2/ 7.70/ !REF:EFFICIENCIES FOR H2 AND CO TAKEN FROM LI ET AL., INT. J. CHEM. KINET. 36:566-575 (2004) H2/ 3.70/ B2CO/ 2.80/ 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+C2H4O#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+C2H4O#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+C2H4O#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+C2H4O#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=C2H4O#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+C2H4O#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 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=>C4H6YZ 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=>C4H6YZ+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 !! C2H3CHOZ+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHOZ+O2=B2CO+R10C2H3V+R3OOH 3.0E13 0.0 36.0E3 !! !dC3H5Y+R3OOH=C2H3CHOZ+R1H+R2OH 7.0E18 -2.0 0.0 !! !dC3H5Y+O2=C2H3CHOZ+R2OH 1.8E13 -0.41 22.9E3 !! !dC3H5Y+B1O=C2H3CHOZ+R1H 1.8E14 0.0 0.0 !! END