Calculation of molecular polarizability and water solubility of alkanes and alcohols

Abstract:

Molecular polarizabilities and water solubilities of alkanes and alcohols have been calculated resorting to quite simple regression equations within the framework of the Quantitative Structure Activity (Property) Relationships theory. The basic molecular descriptors are atoms and chemical bonds. Results are quite satisfactory and compare favorably with another one determined via more elaborated indices. Some possible future extensions of the method are pointed out.

Año de publicación:

2001

Keywords:

Fuente:

scopus