Estimation of pure compound properties using group‐interaction contributions

A family of models proposed in this paper estimate the critical constants and normal boiling points of pure organic compounds from chemical structure by using a new structural approach called group-interaction contributions, which considers the contributions of interactions between bonding groups in the molecule instead of the contributions of simple groups. Compared to the conventional group-contribution techniques, the proposed models demonstrate significant improvements in accuracy, as well as the ability to distinguish among isomers.