Modeling of physicochemical characteristics of alkanesстатья
Информация о цитировании статьи получена из
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:A new type of descriptors is considered, which allows for actual molecular structure in contrast to topological indices. In order to calculate these descriptors, a total of about 600,000 alkane conformational isomers up to C16H34 were analyzed. Using the new descriptors, the densities, molar volumes, and the boiling and melting points of alkanes were modeled. The relations derived can be used for prediction of characteristics of non-studied and non-existing compounds. The results of calculations of the melting points of all non-studied n-alkanes up to C100H202 are reported. The possibility of calculations and prediction of the melting points of some polyethylene-type polymers is shown.