Products

pKa Databases created by conversion of the following IUPAC books:-
 

Aqueous Database

Base 1 (3775 molecules, 8766 pKas)
Dissociation Constants of Organic Bases in Aqueous Solution, by D. D. Perrin

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. Perrin

Acid 2 (4584 molecules, 10912 pKas)
Ionisation Constants of Organic Acids in Aqueous Solution, by E. P. Serjeant and Boyd Dempsey

Complete set of 13697 molecules (12189 unique) and 30415 pKas (29946 unique) available.



Non-Aqueous Database


Acid-Base Dissociation Constants in Dipolar Aprotic Solvents, by K. Izutsu
1956 molecules (1165 unique), 2945 pKas in the following 12 solvents:-
 
Acetone
Acetonitrile
N,N-Dimethylacetamide
N,N-Dimethylformamide
Dimethyl sulfoxide
Hexamethylphosphoric triamide
Isobutyl methyl ketone
1-Methyl-2-pyrrolidinone
Nitromethane
Propylene carbonate
Pyridine
Sulfolane

 
 Features

                  • substructure
                  • search for basic pKa with 6.5 < pKa < 7.5
                  • use only the highest quality data (aqueous database)
                  • search for data where 35°C ≤ temp ≤ 40°C
                  • any combination of the above and much more