Products
pKa Databases created by conversion of the following IUPAC books:-
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 and 30415 pKas now available, or any combination of individual databases.
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 and 30415 pKas now available, or any combination of individual databases.
Features
- molecule names and structures converted to smiles
- IUPAC critical data quality assessment
- data assigned to separate fields, eg. ionic strength, concentration and temperature
- associated alphabetic data placed in separate field to numerical data (eg. <5.3 assigned to two data fields) for enhanced search capabilities
- full reference and method description for each record
- ionisation assignment for logD calculations
- very flexible searching due to careful field assignment, eg.
• substructure
• search for basic pKa with 6.5 < pKa < 7.5
• use only the highest quality data
• search for data where 35°C ≤ temp ≤ 40°C
• any combination of the above and much more
- database can be merged with your existing in-house data, with the IUPAC-sourced data clearly identified
- good range of organic chemistry with applicability to pharmaceutical, agrochemical and specialty chemicals research, as well as pKa prediction research