Estimation of the Thermodynamic Properties of Unbranched Hydrocarbons

Abstract

A simple model has been developed to estimate the sensible thermodynamic properties such as Gibbs free energy, enthalpy, heat capacity, and entropy of unbranched hydrocarbons over a wide range of temperatures. The model is based on statistical thermodynamic expressions incorporating translational, rotational, and vibrational motions of the atoms. A relatively small number of parameters are needed to calculate the thermodynamic properties of a wide range of molecules. The calculated results are in good agreement with the available experimental data for unbranched hydrocarbons. The model can be used to make estimates for molecules whose properties have not been measured and is simple enough to be easily programmed as a subroutine for on-line kinetic calculations.