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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 obtaine

-Group contribution methods have been widely used for the estimation and prediction of properties of a great variety of chemical compounds and mixtures of compounds. In this paper, the glass transition temperature of polymers is evaluated by a second-order group contribution method previously developed by Ourique and Silva Telles (1997). From a total of 1018 polymers in the data base, 923 are selected as the training set to which group and interacting group contributions are assigned. The remaining 95 polymers are used as the validation set. Results are compared to the ones obtained by application method of Van Krevelen method's to the same data base.