根据硫醇分子的拓扑结构特点,利用距离矩阵定义了分子拓扑指数WN和位置拓扑指数SG,计算了10余种直链硫醇分子的拓扑指数WN和SG,采用回归分析方法建立了硫醇的气态标准生成焓、气态标准生成自由能、气态标准生成熵、沸点、色谱保留值指数与拓扑指数WN和SG的QSPR模型,复线性相关系数依次为0.999 0,0.999 4,0.999 7,0.993 4,0.995 1,所建立的QSPR模型方程具有良好的稳定性和预测能力,较好地揭示了这些物理化学性质的变化规律.%Based on the topological structure characteristics of linear mercaptan,topological indices WN and SG were proposed by distance matrix,and indices WN and SG of more than 10 mercaptans were calculated. Using linear-regression analysis method,a series of quantitative structure-property relationship(QSPR)models among topological indices and some properties of mercaptan including standard enthalpy,standard free energy,standard entropy,boiling point and chromatography retention index, were built and their multiple correlation coefficients were 0. 999 0,0. 999 4,0. 999 7,0. 993 4 and 0. 995 1, respectively. Results show that good correlations exist among these properties of mercaptan and topological indices WN and SG; QSPR models exhibit good stability to predict these physical properties of linear mercaptans.
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