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• W2018066144 abstract "Abstract Methanol–water binary mixtures have been characterized as a ternary or quaternary system composed of unassociated methanol (M) and water (W) and one or two methanol–water complex (MW). Identification of the methanol–water association was performed by chemometrics analysis of some solvent‐related properties of binary methanol–water mixtures with compositions between 0 and 100% volume percent of methanol. Abstract factor analysis of the solvation data identified three chemical species in the solvent mixtures that can be attributed to the pure methanol and water solvents and a MW association. The stoichiometric molar ratio of the W:M associate was investigated by the multivariate curve resolution‐alternative least squares (MCR‐ALS) of the solvation data and the resulted concentration profiles of the solvent species implied a 1:1 molar ratio for the M:W association. The equilibrium constant of the formation of the M–W association was determined by MCR‐ALS and iterative rank annihilation factor analysis (RAFA) to be equal to 13.72. The solvation data of the pure M–W cluster was calculated by target factor analysis (TFA) procedure. Higher hydrogen‐bond basicity and lower hydrogen‐bond acidity was obtained for the MW solvent in comparison with both the M and W solvents. The proposed model was employed to calculate the acidity constant and HPLC capacity factors of some solutes in the MW cluster. Interestingly, the solutes were found to be stronger acid in relative to pure methanol and water. Finally, the specific solute–solvent interactions and preferential solvation of the solutes were explained by the non‐modeled solute‐related data. Copyright © 2006 John Wiley & Sons, Ltd." @default.
• W2018066144 created "2016-06-24" @default.
• W2018066144 creator A5081352040 @default.
• W2018066144 date "2005-11-01" @default.
• W2018066144 modified "2023-10-14" @default.
• W2018066144 title "Characterization and prediction of solute properties in methanol–water association by chemometrics analysis of solvation data" @default.
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• W2018066144 doi "https://doi.org/10.1002/cem.976" @default.
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