Abstract |
SPARC (SPARC Performs Automated Reasoning in Chemistry) chemical reactivity models were validated on more than 5000 ionization pKas (in the gas phase and in many organic solvents including water as a function of temperature), 1200 carboxylic acid ester hydrolysis rate constants (as a function of solvent and temperature), 350 E(sub1/2) reduction potential (as a function of solvents, pH and temperature), and 250 gas phase electron affinities. Physical properties have been developed and validated using more than 8000 physical property data points on many properties such as vapor pressure (as a function of temperature), boiling point (as a function of pressure), solubility, activity coefficients, Henry's constant and K(sub ow) (as a function of solvent and temperature) , etc. However, the true validity of the SPARC property models is the ability of the SPARC basic models to be extended to calculate numerous chemical/physical properties (as a function of solvent, temperature, pressure, pH, etc.) without modification or extra parameterization to any of the SPARC basic models. |