MODEL OF THE SELF-ASSOCIATION OF PRIMARY ALCOHOLS

The theoretical model describing the hydrogen-bonded molecular structure of alcohols and alcohol - inert solvent mixtures has been worked out. Numerical calcualtions were performed for a number of primary alcohols. The molecular size distributions of alcohol clusters for different alcohol concentrations are given. It is found that the cyclic tetramers and pentamers are the predominant alcohol clusters and, at low concentrations, also monomers and dimers appear. The dependences of the mole fractions of the most important clusters on temperature, alcohol concentration and hydrogen bond enthalpy are given and compared with the available experimental data.