A quantitative structure–property relationship for determination of enthalpy of fusion of pure compounds

Abstract

In this study, the quantitative structure–property relationship method is applied to predict the enthalpy of fusion of pure chemical compounds at their normal melting point. A genetic algorithm-based multivariate linear regression is used to select the most statistically effective molecular descriptors for evaluating this property. To propose a comprehensive and predictive model, 3,846 pure chemical compounds are investigated. The root mean square of error and the average absolute deviation of the model are equal to 2.57 kJ/mol and 9.7%.