PK_a prediction in non-aqueous solvents.

ABSTRACT: Acid dissociation constants ( p K a $$ \mathrm{p}{K}_{\mathrm{a}} $$ ) are widely measured and studied, most typically in water. Comparatively few datasets and models for non-aqueous p K a $$ \mathrm{p}{K}_{\mathrm{a}} $$ values exist. In this work, we demonstrate how the p K a $$ \mathrm{p}{K}_{\mathrm{a}} $$ in one solvent can be accurately determined using reference data in another solvent, corrected by solvation energy calculations from the COSMO-RS method. We benchmark this approach in 10 different solvents, and find that p K a $$ \mathrm{p}{K}_{\mathrm{a}} $$ values calculated in six solvents deviate from experimental data on average by less than 1 p K a $$ \mathrm{p}{K}_{\mathrm{a}} $$ unit. We observe comparable performance on a more diverse test set including amino

SUBMITTER: Zheng JW 

PROVIDER: S-EPMC11633825 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature