Estimation of hydrocarbon properties from group-interaction contributions

A family of models is proposed to estimate the critical constants and norma l boiling points of hydrocarbons from chemical structure. Estimation is per formed by using a new structural approach (GIC), which considers the contri butions of interactions between bonding groups in the molecule instead of t he contributions of simple groups. Compared to the typical group-contributi on techniques, the proposed models demonstrate significant improvements in accuracy as well as the ability to distinguish among isomers.