| 拓扑指数X用于脂肪醇的QSPR研究 |
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| 引用本文： | 朱显杰,张树棠,黄正国. 拓扑指数X用于脂肪醇的QSPR研究[J]. 计算机与应用化学, 2009, 26(9) |
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| 作者姓名： | 朱显杰 张树棠 黄正国 |
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| 作者单位： | 1. 天津师范大学化学与生命科学学院,天津,300387
2. 潍坊科技学院,山东,潍坊,262700 |
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| 摘 要： | 为了更好地揭示脂肪醇的各种物理化学性质与结构的关系,通过对100余种饱和脂肪醇分子的拓扑结构特点的研究,提出1种新的拓扑指数X,并运用回归分析方法研究了饱和脂肪醇的沸点(BP)、空腔表面积(CSA)、折光指数(n_D)、光离子化灵敏度(SM),半数致死浓度(LC_(50)),疏水性参数(lgP)和味阀值(poL)等多种物理化学性质与拓扑指数X的相关性,建立了定量结构-性质相关(QSPR)模型。结果表明所建立的QSPR模型方程具有良好的稳定性和预测能力,较好地揭示了这些物理化学性质的变化规律。
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| 关 键 词： | 脂肪醇 拓扑指数 定量结构-性质相关 回归分析 |
Topological index X for the QSPR study of aliphatic alcohols |
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| Zhu Xianjie,Zhang Shutang,Huang Zhengguo. Topological index X for the QSPR study of aliphatic alcohols[J]. Computers and Applied Chemistry, 2009, 26(9) |
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| Authors: | Zhu Xianjie Zhang Shutang Huang Zhengguo |
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| Affiliation: | 1.Chemistry and Life Science College;Tianjin Normal University;Tianjin;300387;China;2.Weifang University of Science & Technology;Weifang;262700;Shandong;China |
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| Abstract: | To express the relationship between a variety of physicochemical properties of aliphatic alcohols and their structures deeply, a new topological index X was proposed by studying the topological-structure characteristics of more than 100 saturated aliphatic alcohols. The correlativeness between the boiling point(BP) of saturated aliphatic alcohol,cavity surface area(CSA),refractive index (n_D),photoionization sensitivity(SM),lethal concentration(LC_(50)),hydrophobic parameter(lgP) and olfactory thresholds(po... |
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| Keywords: | aliphatic alcohols topological index QSPR regression analysis |
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