Prediction of solubility parameters using the group-contribution lattice-fluid theory

A formulation for the solubility parameter based on the group-contribution, lattice fluid equation of state was derived. The solubility parameters of pure liquid solvents, polymers, copolymers, and liquid mixtures were calcul ated and compared against the best available data. This investigation was c onducted on pure components and mixtures of alkanes, alkenes, ketones, ethe rs, acetates, alcohols, chlorinated molecules, and cyclic and aromatic solv ents. The capabilities of the model to distinguish between two isomers and to predict the solubility parameter of supercritical fluids and their mixtu res were also studied. The predicted values are generally good, although th e error increases when hydrogen bonding is present. A primary application o f the procedure is for the prediction of the solubility parameters of polym ers. (C) 2001 John Wiley & Sons, Inc.