Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds
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-...
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| Published in | Chinese journal of chemical engineering Vol. 17; no. 2; pp. 254 - 258 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.04.2009
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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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| AbstractList | A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C
2 to C
18. 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 compounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine 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 compounds 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. A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C[sub]2 to C[sub]18. 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 compounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine 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 compounds 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. 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 compounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine 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 compounds 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. 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. |
| Author | 王强 马沛生 王昶 夏淑倩 |
| AuthorAffiliation | School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, China School of Chemical Engineering, Tianjin University, Tianjin 300072, China |
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| Cites_doi | 10.1021/je800207c 10.1021/je800509z 10.1897/01-363 10.1002/aic.690450318 10.1021/je700641j 10.1080/00986448708960487 10.1021/ie00046a039 10.1021/ie051277g 10.1021/jp030655x 10.1021/ie990281n 10.1016/0045-6535(94)90424-3 10.1021/ie00008a029 10.1021/ie00020a030 10.1021/jp050430h 10.1021/ie0603058 10.1002/aic.690401011 |
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| Snippet | 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... A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C 2 to C 18.... A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C[sub]2 to... |
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| SubjectTerms | normal boiling point position group contribution prediction 同分异构体 基团贡献法 平均绝对差 有机化合物 有机复合 正常沸点 沸点预测 |
| Title | Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds |
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