Publication: Gas phase constant pressure heat capacities (Cp,gas) for the C1 through C10 straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water between 298.15 and 1500 K: A comparison of theoretical values against experimental data

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Title	Gas phase constant pressure heat capacities (Cp,gas) for the C1 through C10 straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water between 298.15 and 1500 K: A comparison of theoretical values against experimental data
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2010
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	constant pressure heat capacity; gas phase; theoretical methods; benchmarking
Link	http://dx.doi.org/10.1038/npre.2010.5024.1
Abstract	Gas phase constant pressure heat capacities (Cp,gas) for the C1 through C10 straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water were calculated between 298.15 and 1500 K using various low (semiempirical PM6) through high level (CBS-Q//B3 and G4 composite) theoretical methods. All levels of theory provided good agreement with experimental Cp,gas data (<+/-10% deviation) regardless of molecular size. A modest but progressive loss of Cp,gas predictive accuracy occurs with increasing molecular size among the n-alkanes. For most compounds at all levels of theory, the highest Cp,gas estimation accuracy occurs at elevated temperatures, with decreasing accuracy as the temperature is lowered or raised about the method specific accuracy maximum. In general, Cp,gas prediction accuracy appears to depend less on the level of theory applied compared to the temperature under consideration.