Atomic connectivity group contribution method for predicting the boiling and melting points of organic compounds

Boiling point (Tb) and melting point (Tm) are the fundamental physical properties in the petroleum-related and chemical industries. In this work, the Tb and Tm models are established by the atomic connectivity group contribution (ACGC) method. In the proposed methodology, shape factors (SFs) and atomic connectivity factors (ACFs) are employed to distinguish among isomers and improve the prediction accuracy. In addition, external and internal validations and Y-randomization tests are performed to analyze and evaluate the predictability and robustness of the ACGC models. The results indicate that the ACGC method could predict the Tb with high accuracy, with a squared correlation coefficient (R2) of 0.9767 and an absolute average relative error (AARE) of 1.70%. Moreover, the ACGC model for Tm achieves an R2 of 0.8423 and an AARE of 8.73%, demonstrating that the ACGC method can effectively predict the Tm.