Dissociation constant atomic partial charge

The dissociation constant, p Tg, controls the pH effect of the retention of ionizable compounds. Dissociation constants are measured by titration, and micro-volume flow titration has been developed. Dissociation constants can also be predicted from the atomic partial charge. An extended study of dissociation constants has been carried out, and a new method was proposed similar to a modified Hammett s equation. The dissociation constants used in this book were predicted by this new method from the atomic partial charge. ... 

Table 4 Atomic partial charge (ape) values calculated by the AMI program, and reference and predicted dissociation constants pK values) of some phenolic compounds.

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