Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume
作者： Rudolf Naef
DOI: 10.3390/MOLECULES24081626
关键词: Thermodynamics 、 Isobaric process 、 Heat capacity 、 Intermolecular force 、 Molecule 、 Range (particle radiation) 、 Volume (thermodynamics) 、 Materials science 、 Ionic liquid 、 Phase (matter)
摘要: A universally applicable method for the prediction of isobaric heat capacities liquid and solid phase molecules at 298.15 K is presented, derived from their “true” volume. The molecules’ volume in A3 calculated on basis geometry-optimized structure Van-der-Waals radii constituting atoms by means a fast numerical algorithm. Good linear correlations large number compounds encompassing all classes sizes with experimental over range have been found, although noticeably distorted intermolecular hydrogen-bond effects. To account these effects, total amount 1303 known has subdivided into three subsets consisting 1102 hydroxy-group-free compounds, 164 monoalcohols/monoacids, 36 polyalcohols/polyacids. standard deviations Cp(liq,298) were 20.7 J/mol/K OH-free compunds, 22.91 monoalcohols/monoacids 16.03 polyols/polyacids. Analogously, 797 separated subset 555 123 119 Cp(sol,298) to 23.14 first, 21.62 second, 19.75 last subset. discussion structural effects influencing as well some special classes, particular hydrocarbons, ionic liquids, siloxanes metallocenes, given. In addition, present successfully extended enable temperature dependence between 250 350 K.
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