Group additivity values for entropy and heat capacities of C2–C8 alkanes, alkyl hydroperoxides, and their radicals

Ghosh, Manik Kumer; Elliott, Sarah N.; Somers, Kieran P.; Klippenstein, Stephen J.; Curran, Henry J.

doi:10.1016/j.combustflame.2023.112706

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“…These GAVs then serve to estimate the thermodynamic properties of larger and more complex molecules. The principle of Benson's group additivity theory is demonstrated in Figure 2 Several group additivity schemes to estimate thermodynamic properties have been developed for oxygenated hydrocarbons, such as work by Paraskevas et al, 25 Ghosh et al, 26,27 and Burke et al 28 Paraskevas et al regressed GAVs for 60 nonradical and 97 radical groups based on a data set with properties for 202 nonradical and 248 radical species at the CBS-QB3 level of theory. Furthermore, 26 corrections for non-next-nearest neighbor interactions (NNIs) were introduced.…”

Section: Introductionmentioning

confidence: 99%