Year 2005, Month 5 (Section Full Articles, Page 1084)
Modeling of physicochemical characteristics of alkanes*
E. A. Smolenskii,* A. N. Ryzhov, A. L. Lapidus, and N. S. Zef irov
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 descrip-
tors, 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.
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