取代脂环烃物理化学性质的拓扑化学研究

为了探讨有机化合物的分子结构与理化性质的关系,作者在以前的工作基础上,基于一阶分子连通性拓扑指数构建了一个信息拓扑指数.将拓扑指数与取代脂环烃系列分子的气态标准生成热、气态标准熵、气态标准生成自由能、沸点、临界温度、临界压力、临界体积、汽化热、密度、热容及表面张力等十一种热力学性质及物理化学性质相关联,用一个通用公式对各类性质进行概括,然后用已有的实验数据与拓扑指数进行回归分析,得到一系列计算各性质的经验公式.回归结果发现,分子的理化性质与拓扑指数有较好的相关性,有5类性质的复相关系数大于0.99.用经验公式对各类性质进行重新计算,其结果与实验值比较符合,用实验值对计算值作图,发现各数据点紧靠对角线,说明误差较小.残差分布呈正态分布.

Studies on the Physico-Chemical Properties of Alkyl Cycloalkanes Using Topological Indices

An information topological index based on Randic M. molecular connectivity index was constructed and calculated for 58 alkyl cycloalkanes. The information topological index, Randic connectivity index and number of carbon atoms were correlated with 11 kinds of thermodynamic and physico-chemical properties such as gaseous standard formation heat, gaseous standard entropy, gaseous standard formation free energy, boiling point, critical temperature, critical pressure, critical volume, evaporation heat, density, capacity and surface tension of the alkyl cycloalkanes. A general equation for calculating the physico-chemical properties was proposed. The empirical equations for the different physico-chemical properties were worked out through regression on computer. The correlation coefficients of the regressions were high (most of them were greater than 0 99). The calculated results and analysis of the deviations indicated that the topological indices were correlated with the thermodynamic and physico-chemical properties very well. The empirical equations were acceptable for estimating the physico-chemical properties of alkyl cycloalkanes.