A Molecular Knowledge Systems® Web Application
Exporting Physical Properties to CHEMCAD

CHEMCAD is a widely used process simulator. Cranium and Synapse can generate CHEMCAD neutral files. These neutral files contain physical property data, physical property estimates, and regressed equation parameters. Once a neutral file is generated, commands within CHEMCAD can be used to read the physical property contents into CHEMCAD.

Molecular Structure Entry

To generate a CHEMCAD neutral file for a desired chemical, begin by drawing the chemical's molecular structure in the editor to the right. (Press the editor's demo button to view a short video explaining the editor's operation.)

Once you have drawn the molecular structure, press the 'Estimate' button. The entered structure will be sent to a WebServer Edition of Cranium running on the internet. Cranium will compile data, estimate properties, regress coefficients, and format results into the CHEMCAD file shown below. (Note that the neutral file may take several seconds to generate depending upon the complexity of your molecular structure.)

Finally, press the 'download' button to save the exported contents into a file that can be imported into CHEMCAD.

Your browser does not support the HTML canvas tag
Exported CHEMCAD Neutral File

Use the 'download' button the text header below to save a file that can be imported into CHEMCAD. If you need to process a number of chemicals, you might want to download the Basic Edition of Cranium or Synapse. Both applications provide more functionality, e.g., the ability to export multiple chemicals in a single neutral file, than that found on this webpage. (For example, click here to view documentation on the CHEMCAD export dialog.)

Please contact us if you encounter any problems or have any comments or suggestions.

Exported CHEMCAD Neutral File

The following presentation shows the commands to use from within CHEMCAD to import the generated neutral file.

How It Works

The above structure editor converts the input molecular structure into a molfile string. This string is then combined with a request for an CHEMCAD neutral file and sent to a version of Cranium, Web Server Edition running on a Microsoft Azure virtual machine. Cranium processes the molfile, extracting substructures for group contribution techniques, and estimates the physical properties needed for the neutral file. The resulting neutral file is then sent back to this webpage for display.

Click here to learn more about how you can use Cranium Web Server to distribute your company's physical property data, estimates, and knowledge throughout your organization or contact us for further details.