Estimation of the Molar Heat Capacity Change on Melting of Organic Compounds

Abstract

A simple equation to predict the differential molar heat capacity (Δ Cp m ) of the solid and liquid forms for the organic compounds at their melting point ( T m ) is developed. Only three parameters are used: the molecular flexibility number (τ), the molecular symmetry number (σ), and the hydrogen bond number (HBN). The results for more than 100 compounds show that the average absolute error of Δ Cp m is 13.4 J/(mol K). This is less than the average absolute errors obtained by any of the three schemes proposed in a previous report [Pappa, G. D.; Voutsas, E. C.; Magoulas, K.; Tassios, D. P. Ind. Eng. Chem. Res . 2005, 44, 3799].