| 修正的基团染色指数用于酮、醚和酯类化合物沸点的拓扑研究 |
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| 引用本文： | 堵锡华. 修正的基团染色指数用于酮、醚和酯类化合物沸点的拓扑研究[J]. 辽宁大学学报(自然科学版), 2005, 32(4): 299-301 |
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| 作者姓名： | 堵锡华 |
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| 作者单位： | 徐州教育学院,化学系,江苏,徐州,221006 |
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| 基金项目： | 江苏省高校自然科学研究基金项目（02KJB150008）;徐州市科技情报研究基金项目（20058217）;徐州教育学院院长基金研究项目（200506HX01） |
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| 摘 要： | 在分子拓扑理论的基础上，提出了一个修正的基团染色指数^mL，运用定量结构-性质相关技术研究了91种酮类、醚类和酯类化合物分子的沸点与分子结构问的定量关系．通过多元回归的方法建立了^mL与沸点的定量结构-性质相关模型，估算值与实验值较为吻合．利用模型对另外一些分子的沸点进行预测，较为有效.
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| 关 键 词： | 基团染色指数 沸点 酮 醚 酯 定量结构-性质相关 |
| 文章编号： | 1000-5846（2005）04-0299-03 |
| 收稿时间： | 2004-12-01 |
| 修稿时间： | 2004-12-01 |
Modified Group Dyeing Index for Topological Study of Boiling Point of Ketones ,Ethers and Esters |
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| DU Xi-hua. Modified Group Dyeing Index for Topological Study of Boiling Point of Ketones ,Ethers and Esters[J]. Journal of Liaoning University(Natural Sciences Edition), 2005, 32(4): 299-301 |
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| Authors: | DU Xi-hua |
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| Affiliation: | Department of Chemistry,Xuzhou Education College,Xuzhou ,221006 ,Jiangsu, China |
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| Abstract: | Based on the molecular topological thoery, we introduce a modified group dyeing index ^mL. This paper studies relationship between the boiling points and molecular structures of 91 kinds of ketones, ethers and esters by using quantitative structure -property relationship technique. The reasonable molecular modeling equations were achieved by multiple regression for the prediction of the boiling points of ketones, ethers and esters. The calculated results showed that the imputed boiling points of ketones, ethers and esters were in good agreement with the experimental data. The results show that the model developed can make a better agreement between predicted and observed values for the biodegradability of the tested compounds than ever before. |
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| Keywords: | group dyeing index boiling point ketone ether ester quantitative structure- property relationship. |
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