Prediction of enthalpy of fusion of pure compounds using an Artificial Neural Network-Group Contribution method

Abstract

In this work, the Artificial Neural Network-Group Contribution (ANN-GC) method is applied to estimate the enthalpy of fusion of pure chemical compounds at their normal melting point. 4157 pure compounds from various chemical families are investigated to propose a comprehensive and predictive model. The obtained results show the Squared Correlation Coefficient ( R 2) of 0.999, Root Mean Square Error of 0.82 kJ/mol, and average absolute deviation lower than 2.65% for the estimated properties from existing experimental values.