Determination of normal boiling vaporization enthalpy using a new molecular-based model

In this study, a new eight-parameter equation is presented for calculation/prediction of the normal boiling vaporization enthalpy of pure chemical compounds. The model variables include seven molecular-based descriptors in addition to the normal boiling point temperature. The model is developed using the Genetic-Algorithm-based Multivariate Linear Regression (GA-MLR) method. The GA-MLR is applied to select the parameters of the model from more than 3000 molecular-based parameters in addition to the normal boiling point. To propose a comprehensive and predictive model, 4879 pure chemical compounds are investigated. Furthermore, several statistical methods are implemented to evaluate the predictive power of the model. The root mean square of error and the average absolute deviation of the model are approximately equal to 1.8 kJ/mol and 2.3%.

► An accurate method is presented to predict the normal boiling vaporization enthalpy. ► 4879 pure compounds are investigated in this study. ► The model has eight parameters. ► Seven parameters are molecular-based and the eighth one is the normal boiling point. ► Predictive capability of the model is tested using several statistical methods.