pKa DB
Predict pKa for unknown structures. Search database by (sub)structure. View pKa for multiple ionic centers.
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English
Supported Technologies
Windows 95/98/ME,
Windows XP/2000/NT
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Pricing
- Unspecified -
info@acdlabs.com
800 304 3988
Additional Product Information
ACD/pKa DB calculates the acid-base ionization constant, pKa. Each calculation is provided with its ±95% confidence limits and literature references, if available. The accuracy of calculations for simple structures is usually better than ±0.2 pKa units. The predicted pKa is based on the choice of the dominant ionic form in the system at the equilibrium state under standard conditions (25°C and zero ionic strength). ACD/pKa shows the ionization center for each pKa value, and can also calculate the microscopic constants of dissociation of specific ionic forms which could be present in an equilibrium system. ACD/pKa DB includes a fully searchable data base containing more than 8,800 chemical structures with references to more than 23,000 experimental pKa values. Other versions available: restricted ?economy? mode; and batch.