Empirical method for consideration of solvent effect on the dissociation constants of carboxylic acids

Empirical method for consideration of solvent effect on the dissociation constants of carboxylic acids

An empirical method was used to calculate 363 dissociation constants of 33 benzoic and acetic acid derivatives in 11 solvents. The relative error in the calculations did not exceed 9.5%, and the average error was no higher than 3%. The calculated values were compared with those obtained by quantum-c...

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Veröffentlicht in:Russian journal of organic chemistry 2008, Vol.44 (1), p.52-61
Hauptverfasser: Zevatskii, Yu. E, Samoilov, D. V
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry and Materials Science
Organic Chemistry
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Zusammenfassung:An empirical method was used to calculate 363 dissociation constants of 33 benzoic and acetic acid derivatives in 11 solvents. The relative error in the calculations did not exceed 9.5%, and the average error was no higher than 3%. The calculated values were compared with those obtained by quantum-chemical and other methods for determination of acid dissociation constants in different solvents.
ISSN:1070-4280
1608-3393
DOI:10.1134/S1070428008010065