Abstract
Equilibrium constants for a kinetic model of the thermally initiated gas-phase oxidation of hexafluoropropene have been calculated in the temperature range of 463–493 K based on the thermochemical properties of the reactive species. Standard molar enthalpies and entropies of formation as well as heat capacities of trifluoroacetyl fluoride, hexafluorocyclopropane, hexafluoropropene, and hexafluoropropene oxide were predicted using methods of quantum statistical mechanics. These along with literature data for remaining species involved allowed for calculating reaction enthalpies of individual steps of the proposed reaction mechanism. The calculations were performed at the G4 B3LYP/6-31G(2df,p) level of theory. The enthalpy of formation was determined using both the atomization method and isodesmic reaction schemes. All reactions apart from the decomposition of hexafluoropropene oxide were found to be exothermic. Only the hexafluoropropene oxide decomposition reaction was found to be noticeably reversible under the reaction conditions considered. This was confirmed through independent experimentation and kinetic model identification. Copyright © 2015 John Wiley & Sons, Ltd.
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