User guide
CLogP (CLogP driver Partition Coefficient)
MR (ChemPropPro Mol Refractivity)
CMR (CLogP driver Mol Refractivity).
The ChemBio3D MOPAC interface
Calculates the pKa of the most acidic hydrogen atom attached to an oxygen. For more information, see http://www.-
openmopac.net/pKa_table.html.
For more information, "ChemDraw/Excel functions" on page 165, "LogP" on page 301, "Property calculations" on
page 301, and "pKa, CLogP, and CMR" on page 302.
Topological polar surface area
The polar surface area of a molecule (measured in square angstroms) can be used to predict of pharmaceutical trans-
port properties in the body. Historically, this property has been calculated using time-consuming 3D techniques. How-
ever, but a recent paper has provided a remarkably accurate way of predicting it very rapidly. ChemBioDraw 13.0
implements a more innovative algorithm.
Other properties
Normal boiling point and melting point
Estimated in K using two methods.
Joback's fragmentation method.
The Joback method as modified by Stein. All boiling points are estimated for a pressure of 1îatm.
Miscellaneous properties
Heat of Formation, Gibbs Free Energy, Ideal Gas Thermal Capacity, Freezing Point, Critical Temperature, Critical
Pressure, and Critical Volume are estimated using Jobackâs fragmentation method.
ChemBioDraw 13.0
Chapter 16: Property calculations 303 of 401