Estimation of the Heat Capacity of Organic Liquids as a Function of Temperature by a Three-Level Group Contribution Method

A new group contribution method for estimating the heat capacity of pure organic liquids, as a function of temperature in the range from the melting temperature to the normal boiling temperature, was developed. A large set of critically assessed data for 549 compounds was used for group contributions calculation. Values obtained using the method developed here were compared with estimations that were determined using the Zabranský and Růžicka and Chickos group contribution methods. A statistical analysis of the regressed data was also performed, which indicated the confidence of the regressed parameters and other related information. The average relative errors for the new method are as follows:  1.2% for 549 compounds from the basic set covering data over the temperature range indicated above, 1.5% for 404 data points at 298.15 K for compounds from the basic dataset, and 2.5% for 149 compounds from an independent test set with data obtained at 298.15 K.