| 烷烃沸点蒸发熵与分子结构之间定量关系的探讨 |
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| 引用本文： | 王克强.烷烃沸点蒸发熵与分子结构之间定量关系的探讨[J].邵阳学院学报(社会科学版),2002(2). |
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| 作者姓名： | 王克强 |
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| 作者单位： | 洛阳师范学院化学系 洛阳471022 |
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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沸点蒸发熵之间的定量关系,发展了一种直接根据分子结构信息计算烷烃沸点蒸发熵的方法.对160种烷烃的计算结果表明,蒸发熵预测值与实验值的一致性令人满意,平均误差0.82%,计算精度优于文献方法.
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| 关 键 词： | 烷烃 蒸发熵 拓扑指数 结构性能定量关系 |
Studies on the Quantitative Relation between Evaporation Entropy of Alkane at Boiling Point and Molecular Structure |
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| Wang Keqiang.Studies on the Quantitative Relation between Evaporation Entropy of Alkane at Boiling Point and Molecular Structure[J].Journal of Shaoyang University:Social Science,2002(2). |
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| Authors: | Wang Keqiang |
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| Abstract: | Based on the chemical topology and characteristics of molecular structure,the quantitative relation between evaporation entropy of alkane at boiling piont and molecular structure was studied.A new method was developed which can be used to predict the evap-oration entropy of alkane at boiling point of alkane from molecular structure.The results showed that the compatibility of the predicted evap-ortion entropy with the experimental data was satisfactory,the mean absolute deviation was0.82%for160alkanes. |
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| Keywords: | alkane evaporation entropy of alkane topological index QSPR |
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