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

ProSim is a process simulation and optimization software program. Both Cranium and Synapse can generate ProSim input files. These input files contain both physical property data and parameters for physical property models. Once these files are generated, commands within ProSim can be used to read the contained physical property values into ProSim databases.

Molecular Structure Entry

To generate a ProSim input 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 ProSim input file shown below. (Note that the input 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 ProSim.

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Exported ProSim Input File

Use the 'download' button the text header below to save a file that can be imported into ProSim. 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 than that found on this webpage. (For example, click here to view documentation on the ProSim export dialog.)

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

Exported ProSim Input 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 ProSim input 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 input file. The resulting input 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.