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Ester Hydrolysis Calculation
This allows the calculation of carboxylic acid ester and phosphorous acid ester second order rate constants.
You enter the type of calculation (acid, base or neutral catalysis), the solvent or mixed solvent and the temperature.
Neutral catalyst and solvent options apply only to carboxylic acid ester hydrolysis.
For phosphorous acid esters, the system only calculates rate constants in water at the specified temperature.
When you press the Select Atom button you will be presented with the molecule to be used for the calculation. The system will present the SMILES string you entered with the ester oxygens in red. Clicking one of the red atoms will select this atom as the hydrolysis site and circle it in yellow. Now pressing the Calculate button will show two tabs.
The tabs are:
•Summary: this will show the conditions and display the second order rate constant
•Reaction Detail: this tab presents the mechanistic details that lead to the rate.
Click here to watch a tutorial video.