论文信息 - Application of Principal Components Analysis to Calculate Henry's Constant from Molecular Structure

Application of Principal Components Analysis to Calculate Henry's Constant from Molecular Structure

Abstract A principal components analysis of a set of data including Henry's law constant and 12 other physico-chemical properties of 74 organic compounds having diverse structures is performed. The object is to determine the number of significant structural factors affecting Henry's law constant. Just three components are found to be sufficient to reproduce Henry's law constant data. Analyses of these components lead to a predictive equation for Henry's law constant from the chemical structure.

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