If your calculation type has been set to Hydrolysis and you press
you will be able to control the calculation type and conditions for the SPARC hydrolysis calculator.
There are three types of hydrolysis calculations that can be preformed. The type of calculation is selected with a radio button.
Acid catalyzed hydrolysis
This will calculate the second order hydrolysis rate constant for acid catalyzed ester hydrolysis.
Base catalyzed hydrolysis
This will calculate the second order hydrolysis rate constant for base catalyzed ester hydrolysis.
Neutral catalysis of hydrolysis
This will calculate the second order hydrolysis rate constant for neutral catalysis of ester hydrolysis. The catalyst is specified on this page.
Note: For phosphorous acid esters, the system only calculates base catalyzed rate constants in water at the specified temperature.
Conditions
The user can specify the conditions
for the reaction. Presently the user can set the:
Temperature
This sets the temperature at which the rate
constant is calculated.
Solvent or Mixture
The user can choose the solvent or
mixed solvent (water/organic) to use for the calculation. The volume fraction
of water must be specified (0 to 1) and the volume fraction of co-solvent is calculated
as 1 minus the volume fraction of water.
Catalyst
If the calculation type is set to 'neutral',
the user may select the catalyst. Presently this is set as water.
Output
If you choose 'minimum output' as an option, only the hydrolysis rate constant will be presented. If you choose 'Full Output' all of the mechanistic output for the calculation will be displayed and cached. The cached results are available for display by pressing the 'Full' button in the lower left part of the screen.