Thermochemistry of Species in Gas-Phase Thermal Oxidation of C to C Perfluorinated Carboxylic Acids.

New thermochemical properties, (), °(), °(), and °(), are predicted for 123 species involved in the thermal destruction of perfluorinated carboxylic acids (PFCAs) using computational quantum chemistry and ideal-gas statistical mechanics. Relevant species were identified from the development of mechanisms for the pyrolysis and oxidation of PFCAs of C to C in length. Partition functions were obtained from the results of calculations at the G4 level for species up to C in length and M06-2X-D3(0)/def2-QZVPP for species C to C in length.