A graph-structural method for prediction of polymer properties

Brazilian Journal of Chemical Engineering

R. O. Corrêa²  A.s. Telles²  J. E. Ourique¹ 

[1] ,Universidade Federal do Rio de Janeiro Escola de Química Rio de Janeiro RJ ,Brazil

关键词: Glass transition temperature;    graph-structural method;    property estimation;   

DOI  :  10.1590/S0104-66322004000400011

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License