Abstract：
:Quantitative structure property relationships (QSPR) for the pKa of phenols, carboxylic acids and alcohols were developed from descriptors derived from semi-empirical molecular orbital theory quantum chemical calculations. A training set of compounds were used to refine the models and a validation set of appropriate chemicals were chosen to test the models. Correlation coefficients for the estimated versus observed pKa values were 0.96 for phenols, 0.84 for non-aromatic carboxylic acids, 0.89 for benzoic acids and 0.89 for alcohols. The results obtained by the quantum chemical method are compared to results obtained from linear free energy relationships (LFER) and the merits of each approach are discussed.
journal_name
Chemospherejournal_title
Chemosphereauthors
Citra MJdoi
10.1016/s0045-6535(98)00172-6subject
Has Abstractpub_date
1999-01-01 00:00:00pages
191-206issue
1eissn
0045-6535issn
1879-1298pii
S0045653598001726journal_volume
38pub_type
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