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. ...
Topic: Calculating pKa changes from different Tempuratures (Read 4434 times) 0 Members and 1 Guest are viewing this topic. arcinus New Member Posts: 6 Mole Snacks: +0/-1 Gender: Calculating pKa changes from different Tempuratures « on: December 11, 2017, 11:34:53 AM » I ...
So, I put log(0.1300.130)=log1=0log(0.1300.130)=log1=0 and then added that to the pKapKa, which I got from the equation pKa=KwKb→pKa=−log(Ka)pKa=KwKb→pKa=−log(Ka)However, after I plugged those in to get a pHpH, it turned out to be wrong and th...
Ka=1.8*10-5mol/dm3 Kw=1.00*10-14 We appear only to lack a Cs from our Charlot equation, and that's what we want to find anyway. Rearrange the Charlot equation for Cs (can be done in your head): Cs=((Ka*(Ca-[H+]+(Kw/[H+])))/[H+])-[H+]+(Kw/[H+]) ...
where {±h(i)α}, {±h(j)β} represent displacements of magnitudehof thei,jatoms in the Cartesian directions ±α, ±βandψ(±h(i)α, ±h(j)β,k)γare theγcomponents of the forces felt by thekatom in the distorted configurations caused by theiandjatoms. ...
SCL Kamerlin,M Haranczyk,A Warshel - 《Journal of Physical Chemistry B》 被引量: 362发表: 2009年 Quantum Mechanical Treatment of Biological Macromolecules in Solution Using Linear-Scaling Electronic Structure Methods A linear-scaling self-consistent field method for calculation of the electronic struc...
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-...
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 ...
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 ...