| 应用拓扑方法计算烷烃298K温度下的蒸发潜热 |
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| 引用本文： | 王克强,任海波.应用拓扑方法计算烷烃298K温度下的蒸发潜热[J].洛阳师范学院学报,2002,21(2):43-46. |
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| 作者姓名： | 王克强 任海波 |
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| 作者单位： | 1. 洛阳师范学院化学系,河南洛阳,471022
2. 平顶山市工业学校,河南平顶山,467001 |
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| 摘 要： | 根据分子结构的特点 ,用距离矩阵表征分子中基团的特性和连接性 .通过探讨烷烃分子结构与其 2 98K蒸发潜热之间的定量关系 ,发展了一种直接根据分子结构信息计算烷烃2 98K蒸发潜热的方法 .对 1 5 4种烷烃的计算结果表明 ,蒸发潜热的预测值与实验值之间的一致性令人满意 ,平均误差 0 688(kj·mol 1 ) ,计算精度优于文献方法
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| 关 键 词： | 烷烃 蒸发潜热 拓扑指数 结构性能定量关系 |
| 文章编号： | 1009-4970(2002)02-0043-04 |
| 修稿时间： | 2001年10月9日 |
A New Method for Calculating the Latent Heat of Evaporation of Alkane at 298K Using Topological Method from Molecular Structure |
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| WANG Ke qiang ,REN Hai bo.A New Method for Calculating the Latent Heat of Evaporation of Alkane at 298K Using Topological Method from Molecular Structure[J].Journal of Luoyang Teachers College,2002,21(2):43-46. |
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| Authors: | WANG Ke qiang REN Hai bo |
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| Institution: | WANG Ke qiang 1,REN Hai bo 2 |
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| Abstract: | Based on the chemical topology and characteristics of molecular structure, the quantitative relation between latent heat of evaporation at 298k and molecular structure was studied. A new method was developed, which can be used to predict the latent heat of evaporation at 298K of alkane from molecular structure. The results showed that the predicted latent heat of evaporation agreed with the experimental data satisfactorily, the average absolute deviation was 0.688(kj·mol -1 ) for 154 alkanes, which was less than that of the group contribution method. |
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| Keywords: | alkane latent heat of evaporation topological index QSPR |
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