JIN WANXIANG1, DU XIHUA2. Prediction of Thermodynamic Properties of Polychloridized Phenoxazines by Electrotopological State Index. [J]. 2012, 58(1): 31-34.
JIN WANXIANG1, DU XIHUA2. Prediction of Thermodynamic Properties of Polychloridized Phenoxazines by Electrotopological State Index. [J]. 2012, 58(1): 31-34. DOI: 10.14188/j.1671-8836.2012.01.007.
Electrotopological state(E-state) indices were used to describe the molecular structures of 136 polychloridized phenoxazine(PCPX) compounds
while five quantitative structure-property relationship(QSPR) models(r2>0.995) were got by multiple linear regression method.These models based on E-state indices were created to predict thermodynamic properties of 136 PCPXs
including thermal energy(Eth)
heat capacity at constant volume(CV)
standard entropy(S)
standard enthalpy(H) and free energy(G).In order to test the stability and predicted ability of the model to S
the Jackknifed cross validation was performed.The good results(r2 >0.999)were obtained
and the relative mean deviation between the literal and predicted values of S was 0.14%.The result showed that the QSPR models possessed good stability
correlation degree and predictive ability.
关键词
多氯代吩噁嗪热力学性质电性拓扑态指数定量结构-性质相关性(QSPR)
Keywords
polychloridized phenoxazine(PCPX)thermodynamic propertieselectrotopological state indexquantitative structure-property relationship(QSPR)