Norm indexes for predicting enthalpy of vaporization of organic compounds at the boiling point

Abstract

Enthalpy of vaporization (∆Hv) is an important physicochemical property and has been widely used in chemical industry and process design. In this work, based on the concept of norm index proposed by our group, a QSPR model was developed to predict ∆Hv at the boiling point for 13 kinds of organic compounds including chain and cyclic hydrocarbons, alcohols, ketones, carboxylic acids and amines etc. The results showed that this model had satisfactory predictive performance with the squared correlation coefficient R2 of 0.9503, the Fisher's criterion F of 378.84 and the average absolute relative deviation of 3.17%. The internal validation, external validation and applicability domain analysis results indicated the robustness and reliability of this model. Moreover, comparison results demonstrated that this model performed well both in accuracy and stability. The satisfactory results further suggested that the norm index can be applied to the calculation of ∆Hv for organic compounds.