Obtaining the 'best values' of stability constants: the protonation constants of five thioether carboxylates as a case study.
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).
Filella
M
M
Department of Inorganic, Analytical and Applied Chemistry, University of Geneva, Switzerland. montserrat.filella@cabe.unige.ch
García Bugarín
M
M
May
P M
PM