预测多氯二苯硫醚热力学性质的数学模型

A Mathematical Model of Predicting the Thermodynamic Properties of Polychlorinated Diphenyl Sulfides

以分子连接性指数(Xi)和分子电性距离矢量(Mi)表征209个多氯二苯硫醚(PCDS)的分子结构,利用多元线性回归方法,建立了和多氯二苯硫醚热力学性质(分子平均极化率α、恒容热容C0V、标准焓H0、标准熵S0和自由能G0)的定量结构-性质相关性(QSPR)模型,用所建数学模型估算多氯二苯硫醚的热力学性质,估算值和文献值基本吻合,相对平均误差分别为0.386%、0.108%、0.044%、0.644%、0.000 3%.经Jackkn ife和LOO交互检验证明了模型具有良好的稳健性和预测能力.

The molecular connectivity index and electrongativity distance vector are used to describe the molecular structure of 209 polychlorinated diphenyl sulfide（PCDS）.Based on these,the quantitative structure-property relationship（QSPR） models of the thermodynamic properties,including molecular mean polarizability α,heat capacity at constant volume C0V,standard enthalpy H0,standard entropy S0 and free energy G0 are constructed by multiple regression（MLR） method,and the values calculated by the models are in good agreement with literature data with the resulting mean relatively deviation of 0.386%,0.108%,0.044%,0.644%,0.000 3%,respectively.Furthermore the models are indicated to possess better predictability and robustness by Jackknifed method and cross-validation procedure.