Premium
Kinetics and modeling of the thermal reaction of propene at 800 K. Part I. Pure propene
Author(s) -
Barbé P.,
Martin R.,
Perrin D.,
Scacchi G.
Publication year - 1996
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/(sici)1097-4601(1996)28:11<829::aid-kin5>3.0.co;2-p
Subject(s) - propene , chemistry , allene , dehydrogenation , arrhenius equation , reaction rate constant , kinetics , photochemistry , reaction rate , reaction mechanism , torr , computational chemistry , thermodynamics , organic chemistry , catalysis , activation energy , physics , quantum mechanics
Around 800 K and at low extent of reaction, the thermal reaction of propene (initial pressures 30–200 torr) gives a very large number of products: H 2 , CH 4 , C 2 H 4 , C 2 H 6 , allene, C 3 H 8 , 1,3‐C 4 H 6 , butenes, methylcyclopentenes, diallyl, hexenes, etc. It is shown that most of these molecules are produced in a free‐radical chain mechanism. But some of them originate from a molecular or a biradical path. Allene is thus produced in a concerted four‐center dehydrogenation of propene and 4‐methylpent‐1‐ene arises from a bimolecular ene reaction. The Arrhenius parameters of these reactions have been measured and are discussed. A modeling of the concentration‐time profile of the products has been performed and rate constants of many steps were evaluated and compared with literature data. © 1996 John Wiley & Sons, Inc.