Quantitative Structure-Activity Relationships · 2000 · 11 citations · 0 references
Natural SciencesChemistryPhysicsOrganic ChemistryPhysical ChemistryTheoretical ChemistryConformational AnalysisMolecular DescriptorsMolecular Property PredictionPhysicochemical CharacterizationProperty EstimationStructure-property RelationshipsBoilingPhysicochemical PropertiesPhysicochemical Property AnalysisPhysicochemical Property ModelingPhysicochemical Property PredictionStructure-function CorrelationStructure-property Relationship AnalysisTransition Boiling
An approach is proposed for estimating the physicochemical properties of the organic molecules of different classes from a simple structure-property correlation equation. The necessity of consideration of molecular conformations is analyzed. The method is applied for estimating the boiling temperatures of saturated hydrocarbons. Possible applications for other properties are discussed. Some modifications of SPCE for the cases with the shortage of experimental data are described.