Heat Capacity Estimation Using a Complete Set of Homodesmotic Reactions for Organic Compounds.

ABSTRACT: Reliable information about isobaric heat capacities C_P is necessary to determine the energies of organic compounds and chemical processes at an arbitrary temperature. In this work, the possibility of theoretical estimation of C_P by the homodesmotic method is analyzed. Three cases of C_P calculation applying the methodology of the complete set of homodesmotic reactions (CS HDRs) are considered: the gas- and liquid-phase C_P of organic compounds of various classes at 298 K (the mean absolute value of reaction heat capacity, MA ΔC_P = 1.44 and 2.83 J/mol·K for the gas and liquid phase, correspondingly); and the gas-phase C_P of n-alkanes C₂-C₁₀ in the temperatur

SUBMITTER: Khursan SL 

PROVIDER: S-EPMC9692375 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature