Combination of Fragmental and Topological Descriptors for QSPR Estimations of Boiling Temperature
I. G. Tsygankova · QSAR & Combinatorial Science · 2004
Abstract The novel QSPR equation for estimation of physicochemical properties of organic substances is proposed. This equation includes contributions depending on the counts of bonds and nonadditive contribution. The nonadditive term is represented as an explicit function of topological distances on the line graph of molecules. The original mathematical form for description of nonadditive contribution is suggested. The application of the derived equation to estimation of normal boiling temperatures for the saturated hydrocarbons (total number of compounds n=198; correlation coefficient r=0.9966; mean square deviation σ=3.4 K) has proved the effectiveness of the proposed approach. The modification of correlation equation is made for estimations of normal boiling temperatures for substances with OH and NH2 groups (n =139; r=0.9971; σ=3.9 K).