Molecular topology and aqueous solubility of aliphatic alcohols.
A physically based method for arriving at topological indexes is described. The derived indexes correlate with molecular surface areas and with the molecular connectivity index. The newly derived index seems to account better for the expected distinctions among primary, secondary, and tertiary alcohol aqueous solubilities. This study suggests that the Del Re method for calculating molecular charges and dipole moments also may be used, without appreciable change, to provide estimates of molecular refraction.
D000438:Alcohols; D055598:Chemical Phenomena; D002621:Chemistry; D008745:Methylation; D008968:Molecular Conformation; D012995:Solubility; D014867:Water
D000438:Alcohols; D014867:Water