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Different encoding alternatives for the pbkp_rediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

Abstract:

The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to pbkp_redict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of great value to perform a pbkp_redictive quantitative structure–property relationships analysis of Tg, in this case a new set of halogenated polymers was used for this purpose. In addition, to corroborate our previous findings, the best way to encode the polymers structure for this type of studies was further tested finding that the optimal option is once more to use three monomeric units. The best linear model constructed from 153 molecular structures incorporated seven molecular descriptors and showed excellent pbkp_redictive ability. Furthermore, the method showed to be very simple and straightforward for the pbkp_rediction of Tg since three-dimensional descriptors are not required.