Abstract
The pKa value of an amine aqueous solution is directly related to the rate of its chemical reaction with CO2. A quick and accurate pKa predicted method can provide a shortcut for efficient screening of CO2 absorbents. The original and updated Perrin–Dempsey–Serjeant (PDS) pencil-and-paper group-addition methods were used to predict the pKa. The errors in pKa predictions of some cyclic, tertiary, and multihydroxy amine solutions were larger than that of the linear primary and secondary amines whether the original PDS or the updated PDS method was used. Another computer-free group-addition method (called QSSG) was proposed to predict the pKa values of 73 CO2-relevant alkanolamines/amines and cyclic amines, including piperazine and morpholine derivatives. Intramolecular hydrogen-bonding, hyperconjugation, solvent, and steric effects were analyzed. Six extra parameters were added, and 10 parameters were changed to improve the accuracy of the predicted pKa values, based on a linear free energy relationship, of...
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