摘要
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 (ΔG f), atomization heat (ΔH atm ), enthalpy (ΔH f(g) ), enthalpy (ΔH 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.
出处
《计算机与应用化学》
CAS
CSCD
2000年第1期75-76,共2页
Computers and Applied Chemistry
关键词
QSPR
烷烃
热力学函数
分子拓扑子图
molecular subgraph
QSPR/QSFR
Alkanes thermodynamical function