Estimation of pure compound properties using group‐interaction contributions

A family of models proposed here 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.