The pyrolysis of CCl4 and C2Cl6 in the gas phase. Mechanistic modeling by thermodynamic and kinetic parameter estimation

Article abstract of DOI:10.1002/(SICI)1097-4601(1996)28:1<27::AID-KIN4>3.0.CO;2-O

A detailed radical reaction mechanism is proposed to describe the thermal reactions of CCl₄ and C₂Cl₆ in the gas phase quantitatively. A consistent set of activation energies and preexponential factors for all elementary reactions, in combination with enthalpies of formation and entropies for all species involved, is computer optimized to fit experimental pressure-rise curves and concentration profiles. For this purpose new experimental results on the pyrolysis of CCl₄ are used, together with published kinetic data on the pyrolysis of C₂Cl₆ (in the absence and in the presence of Cl₂).