Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 9, 2006, Pages 539-548

  Estrada, Ernesto ^a   Díaz, Gerardo A ^b   Delgado, Eduardo J ^b  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b UNIVERSITY OF CONCEPCIÓN   (Chile)

Author keywords

Aqueous solution; Infinite dilution activity coefficients; Organic compounds; QSPR; Quantum connectivity descriptors

Indexed keywords

HYDROCARBONS; MOLECULAR OXYGEN; QUANTUM CHEMISTRY;

CHEMICAL INFORMATION; DESCRIPTORS; HALOGENATED HYDROCARBONS; INFINITE-DILUTION ACTIVITY COEFFICIENTS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; QUANTUM CHEMICAL; QUANTUM-CONNECTIVITY DESCRIPTOR; SIMPLE++; TOPOLOGICAL INFORMATION;

SOLUTIONS;

HALOGENATED HYDROCARBON; ORGANIC COMPOUND; OXYGEN DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CONSTANTS AND COEFFICIENTS; CONTROLLED STUDY; DILUTION; INFORMATION PROCESSING; LITERATURE; MOLECULAR INTERACTION; PREDICTION; PRIORITY JOURNAL; PROCESS DEVELOPMENT; PROCESS MODEL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; SOLUTION AND SOLUBILITY; STATISTICAL ANALYSIS;

EID: 35548940440     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9079-6     Document Type: Article

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