用分子子图法计算烷烃热力学函数  

Estimation and Prediction on Thermodynamical Functions of Alkanes with Novel Molecular Subgraph

作　　者：刘剑洪[1] 田德余[2] 陈刚[3] 刘树深[3] 李志良[3] 

机构地区：[1]深圳大学师范学院化学及生物学系,广东深圳518060 [2]国防科技大学五系,湖南长沙410073 [3]湖南大学化学化工学院,湖南长沙410082

出　　处：《国防科技大学学报》2000年第2期37-40,共4页Journal of National University of Defense Technology

摘　　要：在一种新的烷烃分子子图编码方法基础上 ,对烷烃的系列热力学函数进行了拟合和预测 ,取得了满意结果。对吉布斯自由能ΔGf,原子生成热ΔHatm,热容 Cp,蒸发热ΔHV,液态生成热ΔHf( l) 和熵 S的拟合方程的回归系数分别为 0 .9559,1 .0 0 0 0 ,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 (ΔGf), atomization heat (Δ H atm ), heat capacity ( C p ), evaporating enthalpy (Δ H V ), enthalpy (Δ H f(l) ) and entropy (S) are respectively 0 9559, 1 0000, 0 9905, 0 9969, 0 9973 and 0 9922 The responding derivation (S) are 4 710, 4 307, 3 793, 0 484, 0 931, 0 585.

关 键 词：分子子图 QSPR 烷烃 热力学函数 计算 

分 类 号：O623.11[理学—有机化学]