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 con siders the contributions of interactions between bonding groups in the mole cule instead of the contributions of simple groups. Compared to the convent ional group-contribution techniques, the proposed models demonstrate signif icant improvements in accuracy, as well as the ability to distinguish among isomers.