COMPUTER-ASSISTED STUDY OF THE RELATIONSHIP BETWEEN MOLECULAR-STRUCTURE AND HENRY LAW CONSTANT

被引：39

作者：

RUSSELL, CJ ^{[1
]}

DIXON, SL ^{[1
]}

JURS, PC ^{[1
]}

机构：

[1] PENN STATE UNIV,DEPT CHEM,DAVEY LAB 152,UNIV PK,PA 16802

来源：

ANALYTICAL CHEMISTRY | 1992年 / 64卷 / 13期

关键词：

D O I：

10.1021/ac00037a009

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Computer-assisted methods have been used to develop a predictive model correlating 63 molecular structures with the log of Henry's law constant. A five-variable model using structural descriptors is developed with an R value of 0.978 and standard deviation of 0.375 log units. The model indicates that Henry's law constant may be approximated as a linear function of factors related to bulk, lipophilicity, and polarity.

引用

页码：1350 / 1355

页数：6

共 30 条

[1] CHARGE CALCULATIONS IN MOLECULAR MECHANICS .4. A GENERAL-METHOD FOR CONJUGATED SYSTEMS [J].

ABRAHAM, RJ ;

SMITH, PE .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1988, 9 (04) :288-297

[2] PHASE RELATIONSHIPS IN THE PYRIDINE SERIES .5. THE THERMODYNAMIC PROPERTIES OF DILUTE SOLUTIONS OF PYRIDINE BASES IN WATER AT 25-DEGREES AND 40-DEGREES [J].

ANDON, RJL ;

COX, JD ;

HERINGTON, EFG .

JOURNAL OF THE CHEMICAL SOCIETY, 1954, (SEP) :3188-3196

[3]

Antoine C., 1888, CR HEBD ACAD SCI, V107, P681

[4]

Belsley D. A., 2005, REGRESSION DIAGNOSTI

[5]

Bradley GL, 1975, PRIMER LINEAR ALGEBR

[6]

Burkert U., 1982, ACS MONOGRAPH

[7] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

[8]

DIXON SL, IN PRESS J COMPUT CH

[9] REGRESSIONS BY LEAPS AND BOUNDS [J].

FURNIVAL, GM ;

WILSON, RW .

TECHNOMETRICS, 1974, 16 (04) :499-511

[10] INTRINSIC HYDROPHILIC CHARACTER OF ORGANIC COMPOUNDS - CORRELATIONS IN TERMS OF STRUCTURAL CONTRIBUTIONS [J].

HINE, J ;

MOOKERJEE, PK .

JOURNAL OF ORGANIC CHEMISTRY, 1975, 40 (03) :292-298

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