Abstract
Computer speciation models often require large numbers of equilibrium constant values. For this purpose, state-of-the-art methods for experimental constant determination, best value constant selection from published values, and constant prediction based on quantitative structure-activity relationships, are evaluated through their application to the study of the protonation constants of five thioether carboxylates in aqueous solution at 37 degrees C and I = 150 mmol dm(-3) (NaCl).
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