화학공학소재연구정보센터
AIChE Journal, Vol.45, No.3, 615-621, 1999
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.