ACD/pK_a DB

Aqueous Solution Reference Database Statistics

Below is an overview of the composition of the aqueous solvent reference database. A number of these compounds also contributed to the training set in the derivation of parameters for the prediction of pK_a. This information provides insights into the quality of prediction for various classes of compounds and offers an idea of how well ACD/pK_a DB can handle the type of chemical compounds you may be interested in.

Many of the 15,932 compounds in the database contain multiple ionization centers, providing >31,000 experimental pK_a values. Reported pK_a values were measured at different temperatures and ionic strengths.