Prediction of the 1-octanol/H2O partition coefficient, log P, by ab initio MO calculations: Hydrogen-bonding effect of organic solutes on log P

Analytical Sciences

Volumn 18, Issue 9, 2002, Pages 1015-1020

  Chuman, Hiroshi ^a   Mori, Atsushi ^a   Tanaka, Hideji ^a  

^a UNIVERSITY OF TOKUSHIMA   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; FORECASTING; HYDROGEN; LINEAR REGRESSION; MOLECULAR ORBITALS; MOLECULES;

AB INITIO MO CALCULATION; AB INITIO MOLECULAR ORBITALS; COMPUTATIONAL APPROACH; HYDROGEN-BONDING EFFECTS; MULTIPLE LINEAR REGRESSION ANALYSIS; PARTITION COEFFICIENT; SELF-CONSISTENT REACTION FIELDS; SOLVENT ACCESSIBLE SURFACE AREAS;

HYDROGEN BONDS;

OCTANOL; ORGANIC COMPOUND; WATER;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; ENERGY TRANSFER; HYDROGEN BOND; PARTITION COEFFICIENT; PREDICTION; SOLUTE; SOLVATION;

EID: 0036745181     PISSN: 09106340     EISSN: None     Source Type: Journal    
DOI: 10.2116/analsci.18.1015     Document Type: Article

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