分子拓扑子图编码新方法:估算与预测烷烃热力学函数

Novel Method of Coding Molecular Subgraph: To Estimate And Predict Thermodynamical Functions of Alkanes

在一种新的烷烃分子子图编码方法基础上 ,对烷烃系列 7种热力学函数进行了估计和预测 ,取得了良好结果。对吉布斯自由能ΔGf,原子生成热ΔHatm,气态生成热ΔHf(g) ,液态生成热ΔHf(l) ,热熔Cp,蒸发热ΔHV 和熵S的拟合方程的回归系数分别为 0 9559,1 0 0 0 0 ,0 9965,0 990 5,0 9969,0 9973和 0 992 2。

The molecular structure of alkanes is described by a novel coding method, recently developed in this laboratory, on the basis of molecular subgraph. It has been shown that there exists very good correlation between the coding and thermodynamical functions of alkanes. The correlation coefficients (R) of MLR equation for quantitative structure property relation (QSPR) on Gibbs energy (ΔG f), atomization heat (ΔH atm ), enthalpy (ΔH f(g) ), enthalpy (ΔH f(l) ), heat capacity (C p), evaporating enthalpy (ΔH V) and entropy (S) are respectively 0 9559, 1 0000, 0 9965, 0 9905, 0 9969, 0 9973 and 0 9922 The responding derivation (S) are 4 710, 4 307, 0 996, 0 931, 3 793, 0 484, 0 585.