| 估算有机物正常沸点的元素和化学键贡献法 |
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| 引用本文： | 夏力,李忠杰,项曙光. 估算有机物正常沸点的元素和化学键贡献法[J]. 化工进展, 2007, 26(1): 138-144 |
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| 作者姓名： | 夏力 李忠杰 项曙光 |
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| 作者单位： | 青岛科技大学炼油化工高新技术研究所,山东,青岛,266042;青岛科技大学炼油化工高新技术研究所,山东,青岛,266042;青岛科技大学炼油化工高新技术研究所,山东,青岛,266042 |
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| 摘 要： | 首次提出了一种基于元素和化学键的估算有机物正常沸点的新方法,在4060种有机物实验数据的基础上,回归出了7个正常沸点估算式和估算式的参数值。对4068种有机物的正常沸点进行了估算,其平均相对误差为3.63%,总体估算精度明显优于相比较的基团贡献法,对炔烃、氯衍生物、碘衍生物,尤其是对烷烃类、溴衍生物、芳烃、脂环烃和含硫化合物的估算误差明显减小。
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| 关 键 词： | 正常沸点 估算方法 元素 化学键 基团贡献法 |
| 文章编号： | 1000-6613（2007）01-0138-07 |
| 收稿时间： | 2006-09-27 |
| 修稿时间： | 2006-09-27 |
A new method based on elements and chemical bonds for estimating normal boiling point of organic compounds |
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| XIA Li,LI Zhongjie,XIANG Shuguang. A new method based on elements and chemical bonds for estimating normal boiling point of organic compounds[J]. Chemical Industry and Engineering Progress, 2007, 26(1): 138-144 |
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| Authors: | XIA Li LI Zhongjie XIANG Shuguang |
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| Affiliation: | Hi-Tech Institute for Petroleum Refining and Chemical Industry, Qingdao University of Science and Technology, Qingdao266042, Shandong, China |
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| Abstract: | A new method based on elements and chemical bonds was developed for estimating the normal boiling point of organic compounds.On the basis of 4 060 kinds of credible experimental data,7 correlations were obtained by regression.The average relativeerror was 3.63%,less much than mostly used group-contribution methods for alkyne,chlorine derivative,iodine derivative,especially for alkane,bromine derivative,aromatic hydrocarbon,alicyclic hydrocarbon and sulfur-containing organic compounds. |
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| Keywords: | t:he normal boiling point estimatione lementsc hemical bonds group-contribution techniques |
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