多氯联苯热力学性质的构效关系  

QSPR research of thermodynamic properties of polychlorinated biphenyl

作　　者：堵锡华[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221006

出　　处：《化工学报》2007年第10期2432-2436,共5页CIESC Journal

基　　金：江苏省"青蓝工程"科研基金项目(QL20072);徐州市科技情报研究计划项目(20058217);徐州教育学院院长基金项目(200612HX001)

摘　　要：The orientation indices and group corresponding indices of 210 molecular structures of polychlorinated biphenyls(PCBs)and biphenyl were calculated.By combining these indices with seven thermodynamic properties reported in literature of such PCBs, including standard entropy (S0),standard enthalpy(H0),standard free energy(G0),total energy(ET),thermal energy correction(Eth),zero-point vibration energy(Ezpv)and constant volume molar heat capacity (C0V), a series of quantitative structure property relationship (QSPR) equations were built up by the multiple regression method.All the correlation coefficients were larger than 0.99.These models could better explain the change of thermodynamic properties for the PCBs,and the QSPR models had high correlation coefficients,good stability and good predictability.A modified leave-one-out procedure test was performed to validate model robustness,and predict the S0,H0,G0,ET,Eth,Ezpv,C0V of other PCBs molecules by the regression equation,and the error analysis were discussed.The results showed better agreement between the values predicted by the model developed and the observed values of the thermodynamic properties.The orientation indices and group corresponding indices of 210 molecular structures of polychlorinated biphenyls （PCBs） and biphenyl were calculated. By combining these indices with seven thermodynamic properties reported in literature of such PCBs, including standard entropy （S^0）, standard enthalpy （H^0）, standard free energy （G^0）, total energy （Eτ）, thermal energy correction （Eth）, zeropoint vibration energy （Ezpv） and constant volume molar heat capacity （Cv^0）, a series of quantitative structure property relationship （QSPR） equations were built up by the multiple regression method. All the correlation coefficients were larger than 0. 99. These models could better explain the change of thermodynamic properties for the PCBs, and the QSPR models had high correlation coefficients, good stability and good predictability. A modified leave-one-out procedure test was performed to validate model robustness, and predict the S^0, H^0, G^0, Eτ, Eth, Ezpv, Cv^0 of other PCBs molecules by the regression equation, and the error analysis were discussed. The results showed better agreement between the values predicted by the model developed and the observed values of the thermodynamic properties.

关 键 词：定位指数 基团对应指数 多氯联苯 热力学性质 定量结构-性质相关 

分 类 号：O625.13[理学—有机化学]