SOLUBILITY AND PARTITIONING .3. SOLUBILITY OF HALOBENZENES IN WATER

被引：115

作者：

YALKOWSKY, SH

ORR, RJ

VALVANI, SC

机构：

[1] The Upjohn Company, Pharmacy Research Department, Kalamazoo

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY FUNDAMENTALS | 1979年 / 18卷 / 04期

关键词：

D O I：

10.1021/i160072a011

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The aqueous molar solubilities Sw of 26 mono- and multi-halogenated benzenes at 25 ± 1 °C were determined. These values, along with values obtained from the literature for nine additional compounds, can be estimated by log Sw = -0.0095(MP) - 0.9874 log (PC) + 0.7178, where (MP) is the melting point in °C and (PC) is the estimated octanol-water partition coefficient for each halobenzene. The data were also found to be in agreement with log Sw = -0.0103(MP) - 0.04225(TSA) + 3.2970, where (TSA) is the total molecular surface area of the halobenzene. © 1979, American Chemical Society. All rights reserved.

引用

页码：351 / 353

页数：3

共 12 条

[1] A QUANTITATIVE APPROACH TO BIOCHEMICAL STRUCTURE-ACTIVITY RELATIONSHIPS
HANSCH, C
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 1969, 2 (08) : 232 - &
[2] Hildebrand J. H., 1950, SOLUBILITY NONELECTR
[3] HORVATH AL, SOLUBILITY MISCIBILI
[4] CALCULATION OF HYDROPHOBIC CONSTANT (LOG P) FROM PI AND F CONSTANTS
LEO, A
JOW, PYC
SILIPO, C
HANSCH, C
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1975, 18 (09) : 865 - 868
[5] NYS GG, 1974, EUR J MED CHEM, V9, P375
[6] Pauling L., 1960, NATURE CHEM BOND
[7] SOLUBILITY OF NONELECTROLYTES IN POLAR-SOLVENTS .6. REFINEMENTS IN MOLECULAR SURFACE-AREA COMPUTATIONS
VALVANI, SC
YALKOWSKY, SH
AMIDON, GL
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1976, 80 (08) : 829 - 835
[8] The melting heat, specific cohesion and molecular size in the melting temperature
Walden, P
[J]. ZEITSCHRIFT FUR ELEKTROCHEMIE UND ANGEWANDTE PHYSIKALISCHE CHEMIE, 1908, 14 : 713 - 724
[9] Weast R.C., 1973, HDB PHYSICS CHEM, pF196
[10] ESTIMATION OF ENTROPIES OF FUSION OF ORGANIC-COMPOUNDS
YALKOWSKY, SH
[J]. INDUSTRIAL & ENGINEERING CHEMISTRY FUNDAMENTALS, 1979, 18 (02): : 108 - 111

← 1 2 →