| 引用本文: | 刘剑洪,田德余,陈刚,等.用分子子图法计算烷烃热力学函数.[J].国防科技大学学报,2000,22(2):37-40.[点击复制] |
| LIU Jianhong,TIAN Deyu,CHEN Gang,et al.Estimation and Prediction on Thermodynamical Functions of Alkanes with Novel Molecular Subgraph[J].Journal of National University of Defense Technology,2000,22(2):37-40[点击复制] |
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| 用分子子图法计算烷烃热力学函数 |
| 刘剑洪1, 田德余2, 陈刚3, 刘树深3, 李志良3 |
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(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)
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| 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△Gf,原子生成热△Hatm,热容Cp,蒸发热△HV,液态生成热△Hf(l)和熵S的拟合方程的回归系数分别为0.955 9, 1.000 0, 0.990 5, 0.996 9, 0.997 3和0.992 2。 |
| 关键词: 分子子图 QSPR 烷烃 热力学函数 |
| DOI： |
| 投稿日期：1999-08-05 |
| 基金项目: |
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| Estimation and Prediction on Thermodynamical Functions of Alkanes with Novel Molecular Subgraph |
| LIU Jianhong1, TIAN Deyu2, CHEN Gang3, LIU Shushen3, LI Zhiliang3 |
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(1.Department of Chemistry and Biology, Shenzhen University, Shenzhen 518060;2.The 5th Department, National University of Defense Technology, Changsha 410073;3.Institute of Chemistry and Chemical Engineering, ICP&CGC, Hunan University, Changsha 410082)
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| Abstract: |
| 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(△Gf), atomization heat (△Hatm), heat capacity(Cp), evaporating enthalpy (△HV), enthalpy (△Hf(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. |
| Keywords: molecular subgraph QSPR alkanes thermodynamical function |
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