QSPR between physical-chemical properties and molecule parameters of alkanes
Xu Qing-qing, Liangchao Li, Hu Li-ya · Wuhan University Journal of Natural Sciences · 2005
A set of molecule parameters, namely,N, N′, p, q, n, were used to express the structures of alkanes. A correlative model was established between certain physical-chemical properties and molecular parameters of alkanes by regression method. Eight physical-chemical properties, such as evaporation heat (Δ v H m 20 ), density (D 20), capacity (C 20), surface tension (σ 20), boiling point (T b), critical temperature (T c), critical pressure (P c) and critical volume (V c), of fifty-six C3−C16 alkanes were calculated directly from the model in this paper. The calculated values are in good accordance with the literature ones reported for alkanes, and the correlation coefficients (R) equal or exceed 0.99. The research results indicate that the principle of the method is simple and clear, the method is practical, the correlativity is excellent, and the predicted data are credible.