Modelling pKa of carboxylic acids and chlorinated phenols

Quantitative Structure-Activity Relationships

Volumn 15, Issue 2, 1996, Pages 121-132

  Schüürmann, Gerrit ^a  

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

Author keywords

Carboxylic acids; PKa; Quantum chemical descriptors; Solvation energy

Indexed keywords

CARBOXYLIC ACIDS; ELECTRONIC STRUCTURE; FREE ENERGY; GROUND STATE; MOLECULES; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; SOLVATION;

CHLORINATED PHENOLS; FREE-ENERGY DIFFERENCE; GAS-PHASES; IONIZABLE COMPOUNDS; PHASE CALCULATION; PK(A); QUANTUM CHEMICAL; QUANTUM CHEMICAL DESCRIPTORS; SOLUTION PHASE; SOLVATION ENERGY;

PHENOLS;

2,4 DINITROPHENOL; CARBOXYLIC ACID; CHLORINATED HYDROCARBON; ORGANIC COMPOUND; PHENOL DERIVATIVE;

AQUEOUS SOLUTION; ARTICLE; DISSOCIATION CONSTANT; ENERGY TRANSFER; ENTHALPY; MOLECULAR MODEL; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SOLVATION; THERMODYNAMICS;

EID: 0030000527     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.19960150206     Document Type: Article

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