Position Group Contribution Method for Estimation of Melting Point of Organic Compounds
A new method is proposed based on the position group contribution additivity for the prediction of melting points of covalent compounds. The characteristics of this method are the use of position distribution func-tion, which could distinguish between most isomers including cis or trans structure of...
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| Published in | Chinese journal of chemical engineering Vol. 17; no. 3; pp. 468 - 472 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.06.2009
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1004-9541 2210-321X |
| DOI | 10.1016/S1004-9541(08)60232-3 |
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| Abstract | A new method is proposed based on the position group contribution additivity for the prediction of melting points of covalent compounds. The characteristics of this method are the use of position distribution func-tion, which could distinguish between most isomers including cis or trans structure of organic compounds. Contri-butions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine and sulfur, are given. Results are compared with those by the most commonly used estimating methods. The average derivation for prediction of normal melting temperature of 730 compounds is 14.46 K, compared to 29.33 K with the method of Joback, and 27.81 K with the method of Constantinou-Gani. The present method is not only more accurate, but also much simpler and more stable. |
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| AbstractList | A new method is proposed based on the position group contribution additivity for the prediction of melting points of covalent compounds. The characteristics of this method are the use of position distribution function, which could distinguish between most isomers including
cis or
trans structure of organic compounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine and sulfur, are given. Results are compared with those by the most commonly used estimating methods. The average derivation for prediction of normal melting temperature of 730 compounds is 14.46 K, compared to 29.33 K with the method of Joback, and 27.81 K with the method of Constantinou-Gani. The present method is not only more accurate, but also much simpler and more stable. A new method is proposed based on the position group contribution additivity for the prediction of melting points of covalent compounds. The characteristics of this method are the use of position distribution func-tion, which could distinguish between most isomers including cis or trans structure of organic compounds. Contri-butions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine and sulfur, are given. Results are compared with those by the most commonly used estimating methods. The average derivation for prediction of normal melting temperature of 730 compounds is 14.46 K, compared to 29.33 K with the method of Joback, and 27.81 K with the method of Constantinou-Gani. The present method is not only more accurate, but also much simpler and more stable. A new method is proposed based on the position group contribution additivity for the prediction of melting points of covalent compounds. The characteristics of this method are the use of position distribution function, which could distinguish between most isomers including cis or trans structure of organic compounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen, nitrogen, chlorine, bromine and sulfur, are given. Results are compared with those by the most commonly used estimating methods. The average derivation for prediction of normal melting temperature of 730 compounds is 14.46 K, compared to 29.33 K with the method of Joback, and 27.81 K with the method of Constantinou-Gani. The present method is not only more accurate, but also much simpler and more stable. |
| Author | 王强 马沛生 能士峰 |
| AuthorAffiliation | School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, China School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China |
| Author_xml | – sequence: 1 fullname: 王强 马沛生 能士峰 |
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| Cites_doi | 10.1021/cg010009s 10.1021/je800509z 10.1002/poc.610070406 10.1016/S1004-9541(08)60202-5 10.1016/S0378-3812(01)00431-9 10.1002/jps.20634 10.1002/aic.690401011 10.1080/00986448708960487 10.1021/ci0100503 10.1021/ie00029a042 10.1021/ie00046a039 10.1021/ci00016a005 10.1021/je0002235 10.1016/j.fluid.2005.11.004 10.1021/ef049858q 10.1021/ie051277g 10.1016/0045-6535(94)90424-3 10.1080/02772248809357275 10.1021/ci0497511 10.1021/ie0614428 10.1021/ie990281n 10.1021/ci0500132 10.1021/je700641j 10.1021/je800207c |
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| SubjectTerms | melting point position group contribution prediction 共价化合物 同分异构体 基团贡献法 有机化合物 碳氢化合物 |
| Title | Position Group Contribution Method for Estimation of Melting Point of Organic Compounds |
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