Estimation of melting points of organic compounds

被引：146

作者：

Jain, A ^{[1
]}

Yang, G ^{[1
]}

Yalkowsky, SH ^{[1
]}

机构：

[1] Univ Arizona, Coll Pharm, Tucson, AZ 85721 USA

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2004年 / 43卷 / 23期

关键词：

D O I：

10.1021/ie049378m

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

A combination of additive group contributions and nonadditive molecular parameters is employed to estimate the normal melting points of 1215 organic compounds. The melting points are calculated from the ratio of the total phase change enthalpy and entropy of melting. The total phase change enthalpy of melting is calculated from the enthalpic group contributions, whereas the total phase change entropy of melting is estimated using a semiempirical equation based on only two nonadditive molecular parameters. The average absolute error in estimating the melting points of these organic compounds is 33.2 K. This is a relatively low value considering the wide range of pharmaceutically and environmentally relevant organic compounds included in this data set.

引用

收藏

页码：7618 / 7621

页数：4

相关论文

共 15 条

[1] MELTING-POINT, BOILING-POINT, AND SYMMETRY [J].

ABRAMOWITZ, R ;

YALKOWSKY, SH .

PHARMACEUTICAL RESEARCH, 1990, 7 (09) :942-947

[2] A relation between the molecular weights and melting points of organic compounds [J].

Austin, JB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1930, 52 :1049-1053

[3] THERMODYNAMIC PROPERTIES OF POLYETHYLENE PREDICTED FROM PARAFFIN DATA [J].

BROADHURST, MG .

JOURNAL OF RESEARCH OF THE NATIONAL BUREAU OF STANDARDS SECTION A-PHYSICS AND CHEMISTRY, 1963, A 67 (03) :233-+

[4] Simple relationships for the estimation of melting temperatures of homologous series [J].

Chickos, JS ;

Nichols, G .

JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2001, 46 (03) :562-573

[5] Estimating solid-liquid phase change enthalpies and entropies [J].

Chickos, JS ;

Acree, WE .

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1999, 28 (06) :1535-1673

[6] Estimation of entropy of melting from molecular structure: A non-group contribution method [J].

Dannenfelser, RM ;

Yalkowsky, SH .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 1996, 35 (04) :1483-1486

[7] QSAR APPROACH TO THE PREDICTION OF MELTING-POINTS OF SUBSTITUTED ANILINES [J].

DEARDEN, JC ;

RAHMAN, MH .

MATHEMATICAL AND COMPUTER MODELLING, 1988, 11 :843-846

[8] MELTING POINTS OF LINEAR-CHAIN HOMOLOGS - NORMAL PARAFFIN HYDROCARBONS [J].

FLORY, PJ ;

VRIJ, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1963, 85 (22) :3548-&

[9] Estimation of total entropy of melting of organic compounds [J].

Jain, A ;

Yang, G ;

Yalkowsky, SH .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2004, 43 (15) :4376-4379

[10] ESTIMATION OF PURE-COMPONENT PROPERTIES FROM GROUP-CONTRIBUTIONS [J].

JOBACK, KG ;

REID, RC .

CHEMICAL ENGINEERING COMMUNICATIONS, 1987, 57 (1-6) :233-243