IUPAC books of experimental pKa values of organic acids and bases in both aqueous and non-aqueous solvents
as searchable pKa databases
- pKaData Limited has kindly been granted permission by the International Union of Pure and Applied Chemistry (IUPAC) exclusively to convert their extensive compilations of experimental pKa values of organic acids and bases (in both aqueous and non-aqueous solvents) from book form into fully curated, computer-readable data, searchable by substructure, similarity etc.
- "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)" from Profiles of Drug Substances, Excipients and Related Methodology Volume 33, by Richard J. Prankerd, ed Harry G. Brittain
- data can be merged with your existing in-house databases, with the IUPAC sourced data clearly identified
- ionisation assignment for logD calculations
- tautomer enumeration using QuacPac from OpenEye Scientific Software