| 脂肪醇的密度与其分子结构间定量关系的探讨 |
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| 引用本文： | 林治华,刘树深,李志良.脂肪醇的密度与其分子结构间定量关系的探讨[J].重庆工商大学学报(自然科学版),1999(3). |
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| 作者姓名： | 林治华 刘树深 李志良 |
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| 作者单位： | 渝州大学化学系!重庆400033(林治华)，重庆大学生物工程学院!重庆400044(刘树深)，重庆大学环境与化学工程学院!重庆400044(李志良) |
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| 基金项目： | 机械部跨世纪学术带头人专项基金，“春晖计划”教育部启动基金 |
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| 摘 要： | 从脂肪醇分子结构出发，构造了能描述脂肪醇同分异构的分子距边矢量（ＭＤＥ） 。进而探讨了脂肪醇同分异构体的密度与其分子距边矢量的定量关系。对７３ 个脂肪醇同分异构体的计算结果良好：平均绝对误差为３．７６ｋｇ／ｍ３ ，平均相对误差为０ ．４６ ％ ，分子建模和定量预测结果表明密度的计算值与实验值吻合较好。
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| 关 键 词： | 分子距边矢量(MDE) 脂肪醇 密度 定量结构性质相关(QSPR) |
Probing into the Quantitative Relationship between Density of Alcohols and Their Molecular Structure |
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| LIN Zhi hu,LIU Shu shen,LI Zhi liang.Probing into the Quantitative Relationship between Density of Alcohols and Their Molecular Structure[J].Journal of Chongqing Technology and Business University:Natural Science Edition,1999(3). |
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| Authors: | LIN Zhi hu LIU Shu shen LI Zhi liang |
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| Institution: | LIN Zhi hua 1,2,LIU Shu shen 3,LI Zhi liang 2,3 |
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| Abstract: | Based on the molecular structure of alcohols,a new molecular distance edge vector(VMDE) is constructed, which can discribe the molecular structure of isomers for alcohols.Then the quantitative relationship between density of the alcohols and their molecular distance edge vector(VMDE) is approached. The calculated results of 73 alcohols are quite good: the mean absolute error is EAM=3.76kg/m3 and the mean relative error is ERM=0.46%, they show that the calculated values of density are in good accordance with the experimental data reported in references. |
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| Keywords: | molecular distance-edge vector(VMDE) alcohols density quantitative structure-property relationship(QSPR) |
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