THERMODYNAMICS OF SHORT-CHAIN POLAR COMPOUNDS

The thermodynamics of chain-like polar compounds and polar heterocyclic compounds are modeled using the Perturbed Anisotropic Chain Theory (PACT). A site interaction approach is used in which repulsion, dispersion, induction, and polar interactions between chemical functional groups are modeled. Some parameter values are found in the literature (dipole moment, polarizability) and others (Lennard-Jones parameters) are determined by regression of pure-component properties. Accurate results for mixture properties are obtained using parameters determined from the pure components, without the use of a mixture binary parameter.