| 摘要: |
| 提出了计算分子中成键原子点价δzi的新方法，并以δzi为基础建构了新的分子连接性指数mXz，研究了mXz（m=0,1）与脂环烃和脂肪烃沸点的定量关系。结果表明，mXz指数与脂环烃和脂肪烃的沸点具有优良的性质相关性，并且mXz指数的性质相关性明显优于Kier指数。以0Xz1Xz和碳原子数N为自变量的三元回归方程可以预测脂环烃和脂肪烃的沸点。对于碳原子数N为4～30的化合物，预测值与实验值符合较好。 |
| 关键词: 分子连接性指数 脂环烃 脂肪烃 沸点 性质相关性 |
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| 基金项目:西北农林科技大学科研专项基金项目 |
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| Quantitative structure-property relationship between molecular connectivity index (mXz) and boiling points of alicyclic and aliphatic hydrocarbons |
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| Abstract: |
| In this paper,a new method of calculating delta (δzi) of bonding atoms in molecules is proposed.Based on the δzi,a novel molecular connectivity index mXz is set up.Quantitative structure-property relationship between the mXz(m=0,1) and the boiling points for alicyclic and aliphatic hydrocarbons is studied.The results show that the boiling points of alicyclic and aliphatic hydrocarbons topological index mXz bears good structure-property correlativity and structure-property correlativity of topological index mXz is even better than that of Kiers index.The three variable regression equations with 0Xz，1Xz and N (number of cabon atoms in molecules) as independent variables can predict the boiling points of alicyclic and aliphatic hydrocarbons.For the hydrocarbons with the number of carbon atoms ranging from 4 to 30,agreement of predicting value with experimental value is quite satisfactory. |
| Key words: molecular connectivity index alicyclic hydrocarbon aliphatic hydrocarbon boiling point(bp) correlativity |
