A Chemical Approach to the Prediction of Thermophysical Properties of Associating Compounds
Andrzej Książćzak, Andrzej Anderko · Berichte der Bunsengesellschaft für physikalische Chemie · 1988
Abstract A method is presented for predicting gas‐ and liquid‐phase association constants from vapor pressure data using the homomorph concept. The gas‐phase dimerization parameters for alcohols, phenols, amines and carboxylic acids are compared with those obtained from p‐V‐T, thermal conductivity, heat capacity and spectroscopic data. The predicted association enthalpies are in agreement with the results of dilute solution calorimetric measurements. A generalization of the method in terms of topological parameters characterizing molecular structure is proposed. The correlations of association constants with topological parameters allow to reproduce second virial coefficients or vapor pressures on the basis of the structural formula of an associating compound.