These pKa databases represent the extremely careful conversion of IUPAC's extensive compilations of experimental pKa values of organic acids and bases (in aqueous solution) from book form into fully curated computer-readable data, searchable by substructure.
The actual conversion process was done entirely by hand by Tony Slater of pKaData Limited to ensure accuracy and consistency. Tautomer enumeration was done using QUACPAC.
The databases are delivered in both Microsoft Excel and CSV formats and can easily be merged with existing in-house databases with the IUPAC sourced data clearly identified.
For more detailed information on how pKa Prospector might work for you, please contact us.
"The critical assessment of data quality is one of the major features of this seminal group of pKa compilations for weak organic acids and bases sponsored by the International Union of Pure and Applied Chemistry (IUPAC)"
Profiles of Drug Substances, Excipients and Related Methodology Volume 33, by Richard J. Prankerd, ed Harry G. Brittain