Thermodynamic properties by non-calorimetric methods. Progress report, August 1, 1988--July 31, 1989

This three year research program provides a valuable complement to the experimental programs currently in progress at NIPER for the Advanced Research and Technology Development (AR and TD) and Advanced Exploration and Process Technology (AEPT) divisions of the Department of Energy. These experimental programs are focused on the calorimetric determination of thermodynamic properties of key polynuclear heteroatom-containing aromatic molecules. This project for the Office of Energy Research focuses on the non-calorimetric determination of thermodynamic properties through the extension of existing correlation methodologies and through molecular spectroscopy with statistical mechanics. The paper discusses progress in three areas: (1) Improvement of thermochemical and thermophysical property predictions via enhancement of group-contribution methods using two approaches, namely, development and improvement of group-contribution parameters via correlations involving the expanded modern thermodynamics data base and development of group-contribution parameters via molecular spectroscopy and statistical mechanics of key monocyclic organic compounds; (2) Molecular spectroscopy and statistical mechanics: equipment development and developments in interpretation and assignment of spectra; and (3) Thermophysical property correlations