Prediction of pKa values
Determination of the Constants of Acidity in Aqueous Environment

In many cases, but not always, pK_a values can be calculated, a priori, with varying degrees of accuracy, for some authors to within a few tenths of pH units. The advantages of such predictions are manifold.

First of all, we have seen that in order to be able to apply certain determination methods, it is necessary to know approximately the pK_a value sought in order to identify the best working conditions. Certain methods for predicting pK_a values can fulfil this role perfectly.

A further advantage is that, by applying these, it is possible to approximate the pK_a values of compounds that have not yet been synthesized. One can imagine the pecuniary impact of such a possibility in the event that the calculated pK_a is not suitable for its subsequent use. This may be the case in the pharmaceutical industry. It can result, for example,...