A group contribution model for determining the vaporization enthalpy of organic compounds at the standard reference temperature of 298 K

Abstract

The vaporization enthalpy is regarded as a measure of molecular interactions in the vapor/liquid phase. It has a number of applications in chemical and petrochemical processes in which vapor–liquid equilibrium exists. Acree and Chickos [1], recently published a comprehensive compilation of phase change enthalpies, including vaporization enthalpies of pure organic compounds. This collection of vaporization enthalpies for 2811 compounds at the standard temperature of 298.15K was used in this study for the development of a predictive model. The compounds in the collection are composed of a combination of the following atoms, viz. carbon, hydrogen, nitrogen, oxygen, phosphorous, sulfur, fluorine, chlorine, bromine, and iodine. This paper presents a reliable group contribution model for the prediction of the vaporization enthalpies of organic compounds. The group contribution model developed is able to predict the standard molar enthalpies of vaporization to within an average absolute relative deviation of 3.7%, which is of sufficient accuracy for many practical applications in chemical and petrochemical engineering.