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PREDICTION OF THE VAPOR PRESSURE, BOILING POINT, HEAT OF VAPORIZATION AND DIFFUSION COEFFICIENT OF ORGANIC COMPOUNDS
Hilal, S H., S W. Karickhoff, AND L. A. Carreira. PREDICTION OF THE VAPOR PRESSURE, BOILING POINT, HEAT OF VAPORIZATION AND DIFFUSION COEFFICIENT OF ORGANIC COMPOUNDS. QSAR & COMBINATORIAL SCIENCE 22(6):565-574, (2003).
Elucidate and model the underlying processes (physical, chemical, enzymatic, biological, and geochemical) that describe the species-specific transformation and transport of organic contaminants and nutrients in environmental and biological systems. Develop and integrate chemical behavior parameterization models (e.g., SPARC), chemical-process models, and ecosystem-characterization models into reactive-transport models.
The prototype computer program SPARC has been under development for several years to estimate physical properties and chemical reactivity parameters of organic compounds strictly from molecular structure. SPARC solute-solute physical process models have been developed and tested for vapor pressure (at any temperature), heat of vaporization (at 25C and the boiling point), diffusion coefficient (at 25C) and boiling point (at any pressure) for a relatively large number of organic molecules. The RMS deviation error of the predicted the vapor pressures, heats of vaporization (at any temperature) and boiling points (at any pressure) were close to the intralaboratory experimental errors.