Full Speciation with Tautomers

<< Click to Display Table of Contents >>

Navigation:  Tautomer Calculations >

Full Speciation with Tautomers

The macroconstants are based on tautomer constants Kt and the N*2(N-1) pKa microconstants where N is the number of ionizable sites.

You choose whether to also consider hydration in addition to tautomers when calculating the full speciation pKa calculation.

When the calculate button is pressed you will see a tabbed output. The tabs and their content are:

Rxns: these are the graphical depiction of the tautomerization and the pKa microconstants and their calculated micro pKa's.

Macros: these are the macroscopic pKa's and the species involved in the reaction.

Plot and Species: this is a plot of the relative concentration of the species as a function of pH.

Data Table: this is a table of numerical concentration as a function of pH and the overall molecular charge as a function of pH.

Click here to watch a tutorial video.