论文部分内容阅读
用电性拓扑态(E-state)指数表征了136个多氯代吩噁嗪类化合物的分子结构,采用多元回归方法对其热能值(Eth)、恒容热容(CV)、熵(S)、焓(H)、自由能(G)等热力学性质进行关联和预测,构建了5个用电性拓扑状态指数预测多氯代吩噁嗪热力学性质的构效关系相关(QSPR)模型,相关系数均大于0.999.利用Jack-knifed法检验了对标准熵预测模型的稳定性和预测能力,检验的相关系数r2也在0.999以上,预测值与文献值的相对平均误差为0.14%.该模型具有较好的稳定性、相关度和预测能力.
The molecular structure of 136 polychlorinated phenoxazine compounds was characterized by the E-state index. The multiple regression methods were used to analyze the thermal energy (Eth), constant temperature heat capacity (CV), entropy ( S ), enthalpy (H ), free energy (G ) and other thermodynamic properties were correlated and predicted. Five QTLs for the thermodynamic properties of polychlorinated phenoxazine were predicted using electrical topological state index ) Model, the correlation coefficients are all greater than 0.999. The stability and predictive ability of the standard entropy prediction model are tested by Jack-knifed method. The correlation coefficient r2 of the test is also above 0.999, and the relative average error between the predicted value and the literature value is 0.14% The model has good stability, relevancy and predictive ability.