QSPR with extended topochemical atom (ETA) indices: Modeling of critical micelle concentration of non-ionic surfactants

Chemical Engineering Science

Volumn 73, Issue , 2012, Pages 86-98

  Roy, Kunal ^a   Kabir, Humayun ^a  

^a JADAVPUR UNIVERSITY   (India)

Author keywords

Computation; Computational chemistry; ETA; Mathematical modeling; QSPR; Surfactant

Indexed keywords

CHEMICAL INFORMATION; CHEMOMETRIC TOOLS; CMC VALUES; CONFORMATIONAL ANALYSIS; DESCRIPTORS; ETA; FUNCTION APPROXIMATION; MATHEMATICAL MODELING; MOLECULAR VOLUME; PARTIAL LEAST SQUARE (PLS); PLS MODELS; QSPR; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; SHAPE PARAMETERS; STATISTICAL QUALITY; STEPWISE MULTIPLE LINEAR REGRESSION; TOPOCHEMICAL;

CALCULATIONS; CHEMICAL BONDS; COMPUTATIONAL CHEMISTRY; CRITICAL MICELLE CONCENTRATION; ELECTRONEGATIVITY; SURFACE ACTIVE AGENTS;

ATOMS;

EID: 84856802433     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2012.01.005     Document Type: Article

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