DAVORKA ZAVRSNIKDepartment of Pharmaceutical ChemistrySerbian Chemical SocietyJournal of the Serbian Chemical SocietySelma, S., Davorka, Z.: Computer programs for calculating p K a: a comparative study for 3-(3-(2-nitrophenyl)prop-2-enoyl)-2 H -1-benzopyran-2-one. J. Serbian Chem. Soc. ...
And now buffer composition becomes easy to calculate if you know the pH you desire: activity-correct back to the required [H+], plug that in along with the Ka (given) and Kw (we're taking a constant at 1*10-14 mol2dm-6 I assume) and either Ca or Cs, depending on which one ...
SCL Kamerlin,M Haranczyk,A Warshel - 《Journal of Physical Chemistry B》 被引量: 362发表: 2009年 Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models solvation models enables us to make relatively accurate predictions of both structures and fre...
The pKa value of the target compound was calculated using three different computer programs, i.e., the ACD/pKa, CSpKaPredictor and ADME/ToxWEB programs, which are based on different theoretical approaches. The analysis demonstrated good agreement between the experimentally observed pKa value of 3-...
I have also seen the equation Ka=([H+]*[salt])/[weak acid], but am unclear what this means - presumably [salt]=Cs as all salts are assumed to dissociate 100% in solution, or for salt BbAa, [salt]=Cs*b. Thus in calculating buffer composition you would work to find out what ...