| 定位分布贡献方法估算有机物正常沸点 |
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| 引用本文： | 王强,马沛生,王昶,夏淑倩. 定位分布贡献方法估算有机物正常沸点[J]. 中国化学工程学报, 2009, 17(2): 254-258. DOI: 10.1016/S1004-9541(08)60202-5 |
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| 作者姓名： | 王强 马沛生 王昶 夏淑倩 |
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| 作者单位： | 1. School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, China;2. School of Chemical Engineering, Tianjin University, Tianjin 300072, China |
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| 摘 要： | A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C2 to C18. The characteristic of this method is the use of position distribution function. It could distinguish most of isomers that include cis- or trans-structure from organic com-pounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bro-mine and sulfur, are given. Compared with the predictions, results made use of the most common existing group contribution methods, the overall average absolute difference of boiling point predictions of 417 organic com-pounds is 4.2 K; and the average absolute percent derivation is 1.0%, which is compared with 12.3 K and 3.2% with the method of Joback, 12.1 K and 3.1% with the method of Constantinou-Gani. This new position contribution groups method is not only much more accurate but also has the advantages of simplicity and stability.
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| 关 键 词： | normal boiling point prediction position group contribution |
| 收稿时间： | 2008-09-23 |
| 修稿时间： | 2008-9-23 |
Position group contribution method for predicting the normal boiling point of organic compounds |
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| WANG Qiang,MA Peisheng,WANG Chang,XIA Shuqian. Position group contribution method for predicting the normal boiling point of organic compounds[J]. Chinese Journal of Chemical Engineering, 2009, 17(2): 254-258. DOI: 10.1016/S1004-9541(08)60202-5 |
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| Authors: | WANG Qiang MA Peisheng WANG Chang XIA Shuqian |
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| Affiliation: | 1. School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, China;2. School of Chemical Engineering, Tianjin University, Tianjin 300072, China |
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| Abstract: | A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C2 to C18. The characteristic of this method is the use of position distribution function. It could distinguish most of isomers that include cis- or trans-structure from organic com-pounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bro-mine and sulfur, are given. Compared with the predictions, results made use of the most common existing group contribution methods, the overall average absolute difference of boiling point predictions of 417 organic com-pounds is 4.2 K; and the average absolute percent derivation is 1.0%, which is compared with 12.3 K and 3.2% with the method of Joback, 12.1 K and 3.1% with the method of Constantinou-Gani. This new position contribution groups method is not only much more accurate but also has the advantages of simplicity and stability. |
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| Keywords: | normal boiling point prediction position group contribution |
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