| 直链烷烃的沸点与其分子结构之间的精确定量关系 |
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| 引用本文： | 冯瑞英,王克强. 直链烷烃的沸点与其分子结构之间的精确定量关系[J]. 湖南文理学院学报(自然科学版), 1999, 0(3) |
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| 作者姓名： | 冯瑞英 王克强 |
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| 作者单位： | 洛阳市第一高级中学!洛阳471002(冯瑞英),洛阳师范高等专科学校化学系!洛阳471022(王克强) |
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| 摘 要： | 根据分子结构的特点,用拓扑方法探讨了直链烷烃的沸点与分子结构之间的定量关系,提出能够精确计算直链境烃沸点的公式Tb＝1053．34-943．14exp（-0．2184WK2／3）－36.33th（0．01932P3）。对甲烷到一百烷（C1～C100）的计算结果表明,沸点的计算值都很接近实验值,平均误差仅0．075％,计算精度显著优于文献方法,
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| 关 键 词： | 正烷烃 沸点 结构性能关系 拓扑指数 计算方法 |
A Exact Quantitative Relation between Boiling Points of Normal Alkanes and Their Molecular Structure |
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| Feng Ruiyin. A Exact Quantitative Relation between Boiling Points of Normal Alkanes and Their Molecular Structure[J]. Journal of Hunan University of Arts and Science:Natural Science Edition, 1999, 0(3) |
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| Authors: | Feng Ruiyin |
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| Abstract: | Based on the characteristics of molecular structure, the distance matrix and dyeing matrix are used to characterize the connectivity and proterty of the group in the molecules, and a method for calculating the boiling points of normal alkanes is developed. The calculated results show that the predicted values of boiling points agree with the experimental data satisfactorily, the mean relative deviation is only 0.075% for 100 normal alkanes. The method has an advantage over the existing methods. |
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| Keywords: | structure-property relationship normal alkane boiling point topological index calculating method |
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