화학공학소재연구정보센터
Chemical Engineering Communications, Vol.176, 161-173, 1999
Estimation of hydrocarbon properties from group-interaction contributions
A family of models is proposed to estimate the critical constants and normal boiling points of hydrocarbons from chemical structure. Estimation is performed by using a new structural approach (GIC), which considers the contributions of interactions between bonding groups in the molecule instead of the contributions of simple groups. Compared to the typical group-contribution techniques, the proposed models demonstrate significant improvements in accuracy as well as the ability to distinguish among isomers.