多氯联苯热力学性质的预测  

Forecast for Thermodynamic Properties of Polychlorinated Biphenyls

作　　者：刘淑玲[1,2] 仝建波[1,2] 李云飞[1,2] 

机构地区：[1]陕西科技大学化学与化工学院,陕西西安710021 [2]陕西科技大学教育部轻化工助剂化学与技术重点实验室,陕西西安710021

出　　处：《广东化工》2009年第7期312-313,共2页Guangdong Chemical Industry

基　　金：陕西省教育厅专项科研计划项目(08JK225)(09JK358);陕西科技大学博士科研启动基金项目(BJ07-04)

摘　　要：文章采用分子电性距离矢量(MEDV)表征209个多氯联苯类化合物(PCBs)的分子结构,运用多元线性回归技术,同时采用逐步回归结合统计检测筛选模型变量,建立了多氯联苯类化合物的自由能(Go)、焓(Ho)、熵(So)、分子总能量(ET)、零点振动能(EZPV)、恒容热容(Cvo)和热能校正值(Eth)与MEDV矢量的定量结构性质关系(QSPR)模型。模型的线性相关系数均在0.976～1.000之间。继用留一法和外部样本对模型稳定性能进行检验。结果表明:所建QSPR模型有良好的稳定性和预测能力,为多氯联苯类化合物热力学性质研究提供了理论依据。The molecular electronegativity distance vector （MEDV） was used to describe the chemical structure of 209 polychlorinated biphenyls, with the help of multiple linear regression technique and the stepwise multiple regression method to filter variables, seven QSPR models were established with high correlation coefficients, they are the relationship between MEDV and total energy ET, enthalpy H^o, entropy S^o, flee energy G^o, zero-point vibration energy EzPv, constant volume molar heat capacity Cv^o, thermal energy correction Eth, respectively. And the linear correlation coefficients are about 0.976-1.000. In order to test the stability and predictability of the QSPR models, the cross validation with leave-one-out of procedure and the predictability for outer samples are carried out. The results of which showed that the established QSPR models possess good stability and predictability. The results provided a theoretical basis for the analyzing and monitoring of PCB compounds.

关 键 词：多氯联苯类化合物(PCBs) 分子电性距离矢量(MEDV) 定量结构性质关系(QSPR) 热力学性质 

分 类 号：O641[理学—物理化学]