An update on liquid heat capacity estimations of cyclic organic compounds by group additivity and their application in estimations of complex molecules by synthetic and retrosynthetic analysis

Abstract

Group additivity is very useful technique for estimating heat capacities of organic substances. This contribution examines a concern regarding the use of this technique when estimating the heat capacities of large molecules. The concern addresses the observation of a tendency of group values, particularly liquids, to overestimate heat capacities of large cyclic or highly branched liquid compounds of a commonly used group method. Group values for estimating cyclic liquids have been updated. In addition, a protocol is also described for the estimations of both liquid and solid heat capacities of large complex molecules at T = 298.15 K that takes advantage of currently available experimental data of potential precursors. The materials estimated using this protocol include several natural products, a statin and a number of steroids. Results are compared to available experimental data.