engleski

Modeling the aqueous solubility of aliphatic alcohols

A comparison of several structure-properly models for predicting the solubility of aliphatic alcohols in water is presented. Models based on the valence vertex-connectivity indices are better than models based on weighted edge-connectivity indices or vertex-connectivity indices or parameters related to the molecular surface area. Models based on ordered orthogonalized descriptors are better than models based on non-orthogonalized or orthogonalized descriptors. The best structure-solubility model is obtained with ordered orthogonalized descriptors which include the OH group.

Aliphatic alcohols. Edge-connectivity indices. Vertex-connectivity indices. Non-ortho-gonal descriptors. Orthogonal descriptors. Structure-property modeling. Water solubility; Aliphatic alcohols. Edge-connectivity indices. Vertex-connectivity indices. Non-ortho-gonal descriptors. Orthogonal descriptors. Structure-property modeling. Water solubility

nije evidentirano