Estimation of Properties of Pure Organic Substances with Group and Pair Contributions

• Main Authors: J.E.S. Ourique, A. Silva Telles
• Format: Article
• Language: English
• Published: Brazilian Society of Chemical Engineering 1997-06-01
• Series: Brazilian Journal of Chemical Engineering
• Subjects: Property estimation; group contribution; computer-aided molecular design
• Online Access: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66321997000200005

ABSTRACTbstract - This work presents a new predictive method for the estimation of properties of pure organic substances. Each compound is assigned a molecular graph or an adjacency matrix representing its chemical structure, from which properties are then obtained as a summation of all contributions associated with functional groups and chemically bonded pairs of groups. The proposed technique is applied to the estimation of critical temperature, critical pressure, critical volume and normal boiling point of 325 organic compounds from different chemical species. Accurate predictions based solely on chemical structure are obtained