JChem 5.4.1 indicates the pKa of C(2) of ethyl propionate to be 21.0. This number is way too high; it should be around 25.
Even worse, it indicates the pKa of C(2) of ethyl 4-cyanobutyrate to be 17.7, and that of diethyl glutarate to be 18.4.
I will have a couple of hour for correcting the pKa calculator with your proposal tomorrow ,even before the deadline of the release compilation.
Please continue your test. You may reveal more interesting problems with the "CH" acids in the extraordinary aqueous pKa domain.
Thank you indeed.
methyl crotonate, CH3CH=CHCO2Me, the terminal C is calculated as having a pKa of over 40, when in fact it is around 23.
Ok. Thanks. I improved the pKa calculation of the "CH" acids with your "hint".
Here's another one. JChem correctly predicts a pKb of 10 for C4 of [O-][N+](=O)[CH-]C=C, but it incorrectly predicts a pKb of 39.6 for C6 of [O-][N+](=O)C=C[CH-], even though these two compounds are resonance structures of one another.
Actually, JChem should predict the same pKa values regardless of which resonance form the user submits. So C4 of [O-][N+](=O)C=C[CH-] should show the same pKb as C4 of [O-][N+](=O)[CH-]C=C.
Thank you for testing of the pKa calculator.
I've fixed this bug. The new version will be available soon.