Prediction of pKa values for aliphatic carboxylic acids and alcohols with empirical atomic charge descriptors

Journal of Chemical Information and Modeling

Volumn 46, Issue 6, 2006, Pages 2256-2266

  Jinhua, Zhang ^a   Kleinöder, Thomas ^a   Gasteiger, Johann ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; ALGORITHMS; CORRELATION METHODS; DATABASE SYSTEMS; MOLECULAR STRUCTURE; NEURAL NETWORKS; REGRESSION ANALYSIS;

ALCOHOL MOLECULES; ALIPHATIC CARBOXYLIC ACIDS; EMPIRICAL ATOMIC CHARGE DESCRIPTORS; MULTIPLE LINEAR REGRESSION (MLR);

CARBOXYLIC ACIDS;

ALCOHOL DERIVATIVE; CARBOXYLIC ACID;

ALGORITHM; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; METHODOLOGY; ORGANIC CHEMISTRY; PH; STATISTICAL MODEL;

ALCOHOLS; ALGORITHMS; CARBOXYLIC ACIDS; CHEMISTRY, ORGANIC; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; LINEAR MODELS; MODELS, CHEMICAL; MODELS, STATISTICAL; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER);

EID: 33845768501     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci060129d     Document Type: Article

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