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    • Chemical property predictions: ChemDraw’s HotLink and Chem3D’s Property Picker

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 3 min
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  • Chemical names, formulas, molecular weights, and other physical properties added to the document are “live” in ChemDraw, and will update automatically as modifications are made to structural diagrams. The same property predictions are available in Chem3D and ChemBioFinder.

    ChemDraw can analyze structures to calculate mass and formula, as well as predict numerous physical properties listed below. Chem3D and ChemBioFinder include the same tools, with additional calculations available for molecular topology. To use the property predictions in each program:

    • ChemDraw: On the View menu, select “Show Analysis Window” for structure analysis, and select “Show Chemical Properties Window” for property predictions. Click on the Property Window’s “Report” button to see additional details of the prediction methodology. For some substances, the property report window includes experimental data for LogP and pKa.
    • Chem3D: On the Calculations menu, select “Compute Properties” for the Property Picker. Then select the properties by category, click “OK”, and the results appear in the Output window. The beginning of the output shows the “Property Broker” summary (analogous to ChemDraw’s Property Window), and below that is the equivalent of ChemDraw’s property report, showing prediction details, and experimental data for some substances.
    • ChemBioFinder: On the Form window, right-click on an empty spot and select “Calculate Properties,” then select properties and click “Populate.” In the Property Populator, you can fill in properties for all substances in the database, or just for substances with unassigned values.

    The following calculations can be seen on ChemDraw’s Analysis window:

    • Formula
    • Exact mass
    • Molecular Weight
    • Isotope distribution patterns
    • Elemental Analysis

    The following predictions can be seen on ChemDraw’s Physical Properties window:

    • Boiling Point
    • Melting Point
    • Critical Temp, Pres, Vol
    • Gibbs Energy
    • LogP (partition coefficient)
    • MR (molar refractivity)
    • Henry’s Law
    • Heat of Formation
    • CLogP
    • CMR

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