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.
- Base 1 (3775 molecules, 8766 pKas) Dissociation Constants of Organic Bases in Aqueous Solution, by D.D. Perin
- Acid 1 (1063 molecules, 2893 pKas) Dissociation Constants of Organic Acids in Aqueous Solution, by G. Kortum, W. Vogel and K. Andrussow
- Base 2 (4275 molecules, 7844 pKas) Dissociation Constants of Organic Bases in Aqueous Solution, Supplement 1972, by D.D. Perin
- Acid 2 (4584 molecules, 10912 pKas) Ionisation Constants of Organic Acids in Aqueous Solution, by E.P. Serjeant and Boyd Dempsey
The actual conversion process was done entirely by hand by Tony Slater (http://www.pkadata.com/) of pKaData Limited to ensure accuracy and consistency.
The pKa-Prospector application provides a tool for users primarily interested in their own compound to find what the primary data may say about their compound or model compounds closely analogous to their molecule of interest.