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Estimation of rate coefficients and branching ratios for gas-phase reactions of OH with aliphatic organic compounds for use in automated mechanism construction

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Figure 1. (a) A log–log correlation ofscaled up by a factor of 2). The broken lines show the factor of 2 range (see Table S1 in the Supplement for identities of outliers).correlation of the temperature coefficients kcalc and kobs at 298 K for alkanes (for p
Table 3. Ring factors,Aalkanes, and their temperature dependences described by Fring, for the reactions of OH with cyclic Fring =F(ring) exp(−BF(ring)/T ).
Table 4. Arrhenius parameters (groups, and for the formyl group in RCk = Aexp(−(E/R)/T )) for the rate coefficients for H-atom abstraction from hydroxy and hydroperoxy(=O)H for various classes of R, and their values at 298 K
Table 5. Substituent factors,F( F(X), for hydroxy, hydroperoxy, peroxy and carbonyl groups, and their temperature dependences described byX) = AF(X) exp(−BF(X)/T ).
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