A compilation of kinetic parameters for the thermal degradation of <i>n</i>-alkane molecules

Abstract

A list of several hundred free-radical reactions which occur during the low temperature (700–850 K) pyrolysis of small n-alkane molecules has been assembled and a set of reliable, self-consistent Arrhenius rate parameters has been assigned on the basis of experiment, theory, thermochemical estimates and structural analogy. Rate parameters have been recommended for the following types of reactions, with the number of each type in parentheses: initiation (32), recombination (135), disproportionation (108), H-transfer (112), decomposition (41), addition (58), and isomerization (11), givin a total of 505 reactions. This compilation is intended for use in assembling reaction matrices in computational modeling studies of the thermal reactions of hydrocarbon molecules.