Prediction of pKa values

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...