MultiBatchDS Export Dialog
Applicability: Cranium, Synapse (core versions 0315+)

MultiBatchDS is a general purpose batch distillation simulation package. Cranium and Synapse can generate the physical property input files needed by MultiBatchDS. A set of five input files are currently generated:

  • pure.con: a file containing constant properties including synonyms, chemical formula, CAS number, molecular weight, acentric factor, critical temperature, critical pressure, critical volume, critical compressibility, boiling point, dipole moment and radius of gyration.
  • pure.den: a file containing parameters for modeling the liquid density as a function of temperature.
  • pure.ent: a file containing parameters for modeling the liquid and vapor enthalpies as functions of temperature.
  • pure.par: a file containing Antoine Equation parameters for modeling the liquid vapor pressure as a function of temperature.
  • unifac.fil: a file containing the group occurrences of each chemical's molecular structure for several versions of UNIFAC.

An example set of files is shown below:

To generate these export files, Cranium and Synapse will compile data, estimate properties and regress these values into the parameter needed by the MBDS software. These operations are detailed in a log file named mbds.xlog which is also generated along with the exported files.

Export Property Values into MBDS Files
  1. Open a Knowledge Base using either Cranium or Synapse.
  2. Click on the File menu and select the Export Values command.
  3. The application will activate the KB Export Dialog.
  4. Select 'MultiBatchDS v02 Format' from the Output File Format list and press the Export button. The Export MultiBatchDS Data Files dialog is activated.
    Browse button for selecting export folder
    List of chemicals to be exported.
    Export button
  5. Press the Browse button to select the folder into which the exported files will be written.
  6. Select one or more chemicals from the central list. Use the Use Bkmrk (Use Bookmark), Detail and Find buttons to facilitate your selection.
  7. Finally press the dialog's Export button. Cranium or Synapse will compile and estimate the required physical properties, regress these properties into models if needed and write these values and parameters into the appropriate MBDS file.
Example Files

The following MBDS files were generated by exporting seven chemicals (acetic acid, cyclohexanol, ethanol, ethyl acetate, n-hexane, toluene and vinyl chloride).

Example File Description
pure.con Chemical name, synonyms, formula CAS number and constant phyisical properties.
pure.den Parameters for liquid density model as a function of temperature.
pure.ent Parameters for liquid and vapor enthalpy models as a function of temperature.
pure.par Parameters for liquid vapor pressure model as a function of temperature.
unifac.fil Group occurrences of each chemical's molecular structure.
Related Documentation
Topic Description
Estimating Chemical Properties a short video demonstrating how to estimate the physical properties of pure chemical using either Synapse or Cranium.
Getting Started using Cranium provides a quick tour of Cranium's capabilities including physical property estimation and a discussion of structure editing.
Getting Started using Synapse provides a quick tour of Synapse's capabilities including examples of chemical product design.