| 不饱和链烃沸点的QSPR研究 |
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| 引用本文： | 王青松,刘娟,徐美荣,冯长君. 不饱和链烃沸点的QSPR研究[J]. 武汉理工大学学报, 2006, 28(3): 117-120 |
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| 作者姓名： | 王青松 刘娟 徐美荣 冯长君 |
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| 作者单位： | 徐州师范大学化学系,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学基金 |
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| 摘 要： | 基于不饱和链烃的分子结构特征、化学拓扑环境及邻接矩阵，新建3类拓扑指数：边价连接性指数。距离连接性指数，磁峰连接性指数。经逐步回归建立了三元最佳数学模型。经Jackknife法检验，具有总体可接受的稳健性，符合Mihalic等人的建模要求．
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| 关 键 词： | 不饱和链烃 沸点 拓扑指数 定量结构-性质相关性 |
| 文章编号： | 1671-4431(2006)03-0117-04 |
| 修稿时间： | 2005-11-25 |
QSPR Research on the Boiling Points of Unsaturated Chain Hydrocarbons |
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| WANG Qing-song,LIU Juan,XU Mei-rong,FENG Chang-jun. QSPR Research on the Boiling Points of Unsaturated Chain Hydrocarbons[J]. Journal of Wuhan University of Technology, 2006, 28(3): 117-120 |
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| Authors: | WANG Qing-song LIU Juan XU Mei-rong FENG Chang-jun |
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| Abstract: | Based on the chemical topological surroundings,characteristics of the molecular structures and adjace-ncy matric,3 novel topological indices called distance connectivity index,edge valence connectivity index and connectivity index of magnetic peak number respectively,were set up.A satis-factory quantitative structural model was developed.The calculated values by the model were obtained in good agreement with experimental data.Furthermore,the robustness of the model was verified with the Jackkni-fed method.It should have overall acceptable steadiness and conform to Mihalic demand of construct model. |
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| Keywords: | unsaturated chain hydrocarbon boiling point topological index quantitative structure-property relationship |
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