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Fragment-topological Descriptors for QSPR Estimation of the Normal Boiling Point Temperature of Normal and Branched Hydrocarbons

Kozioł J.

Polish Journal of Chemistry

2009

Vol. 83, nr 12

2173-2187

The new QSPR correlation equation was developed for the estimation of the boiling points of special families of alkanes. This equation includes contributions depending on the total number of carbon atoms forming a mol ecule and the fragment term represented as an explicit function of some basic topological characteristics of the molecular structure. The original mathematical form for description of non-linear contribution is suggested. A five-parameter correlation with the squared correlation coefficient R2 = 0.9993 gives excellent predictions for 168 saturated hydrocarbons, with standard deviation SD = 2 K and mean error of plus or minus 1.43 K. All the parameters in volved in these equations can be derived solely from the chemical structure.