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Journal of Molecular Structure: THEOCHEM

Volumn 663, Issue , 2003, Pages 109-126

QSPR models of boiling point, octanol-water partition coefficient and retention time index of polycyclic aromatic hydrocarbons

(2) De Lima Ribeiro, Fabiana Alves a Ferreira, Márcia Miguel Castro a

a UNIVERSITY OF CAMPINAS (Brazil)

Author keywords

AM1; Molecular descriptors; Partial least squares; Physicochemical properties; Polycyclic aromatic hydrocarbons; Principal component regression; WHIM 3D

Indexed keywords

OCTANOL; POLYCYCLIC AROMATIC HYDROCARBON; WATER;

ARTICLE; BOILING POINT; CALCULATION; EMPIRICISM; GEOMETRY; HARDNESS; MOLECULAR DYNAMICS; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; POLARIZATION; PRINCIPAL COMPONENT ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; REVERSED PHASE HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; STATISTICAL MODEL; STEREOSPECIFICITY; SURFACE PROPERTY; TEMPERATURE; THERMODYNAMICS;

EID: 0344874122 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/j.theochem.2003.08.107 Document Type: Article

Times cited : (123)

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