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Predicting pKa values in Chem3D

Predict acid dissociation constants via ChemBio3D's MOPAC computational chemistry interface.

Presenter: Jesse Gordon
Company: PerkinElmer Informatics
Duration: 8 Min
Issue: 21.3

This video demonstrates how to use Chem3D's interface to MOPAC to predict pKa, focusing on:

  • Method for predicting monoprotic pKa (example: cholesterol)
  • Predicting pKa for multiple labile protons (example: glucose)
  • Importance of using energy-minimized conformation
  • Identifying individual proton's pKa in polyprotic predictions
  • Methods for predicting polyprotic acid pKa (example: phosphoric acid)
  • Using Chem3D to set up successive deprotonizations for polyprotic acids


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  • Comparison of polyprotic pKa predictions on unminimized conformation vs. energy-minimized conformation

  • PDF Format

  • Comparison of 1st, 2nd, and 3rd deprotonizations for phosphoric acid.

  • PDF Format