Abstract
Group contributions have been determined allowing the calculation of free energies of formation in aqueous solution for organic compounds containing carbon, hydrogen, and oxygen. The system works well for monofunctional compounds. The available literature data for 198 compounds can be accommodated using 79 parameters with an rms deviation of 0.74 kcal/mol.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
38 articles.
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