Hi QupKake Team,
I’ve been using QupKake to predict the pKa values for salicylic acid. According to the software, I obtained pKa values of 3.75 for the carboxylic acid group and 4.12 for the phenolic hydroxyl group. However, the expected values are 2.98 and 13.6, respectively (reference: PubChem).
Could you please help me understand why there is such a significant discrepancy between the predicted and expected values, especially for the phenolic hydroxyl group? Are there any specific settings or parameters I should adjust to improve the accuracy of the predictions?
Thank you for your assistance!
Best regards,
Chandrakant Bagul
Hi QupKake Team,
I’ve been using QupKake to predict the pKa values for salicylic acid. According to the software, I obtained pKa values of 3.75 for the carboxylic acid group and 4.12 for the phenolic hydroxyl group. However, the expected values are 2.98 and 13.6, respectively (reference: PubChem).
Could you please help me understand why there is such a significant discrepancy between the predicted and expected values, especially for the phenolic hydroxyl group? Are there any specific settings or parameters I should adjust to improve the accuracy of the predictions?
Thank you for your assistance!
Best regards,
Chandrakant Bagul