A simple equation to predict the differential molar heat capacity (ΔCp 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 ΔCp 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].
ASJC Scopus subject areas
- Chemical Engineering(all)
- Industrial and Manufacturing Engineering