The Property Estimator uses group-additivity techniques for estimating several properties. The property estimation panel enables you to enter the SMILES string directly, which is used to generate a molecular structure. As the SMILES string is entered, the display panel to the right will try to draw the interpreted structure. Estimates for all properties can then be generated, using the buttons next to the desired properties. An example of the input SMILES and the estimated properties is shown in Figure 2.27: Property Estimation utility implemented in the Reaction Workbench. For more information about SMILES syntax, see the Daylight SMILES web page.
In addition to generating individual property values, the Transport Input Line text box will be filled automatically with the formatted line input used in a chemistry set transport file. The input line can be cut from the text box and pasted into an Ansys Chemkin-compatible transport-data file.
The second tab, labeled "File Generation", allows the specification of a chemistry set, and, contingent on the presence of the SMILES strings in that chemistry set for each chemical species, will generate a new transport input file for every species in the mechanism. The File Generation tab will also generate a data file that contains the real gas parameters for all species in the mechanism. If the DIPPR correlation for the vapor pressure is specified in the thermo file, it will preferentially use that correlation over the Lee Kesler vapor pressure relations, described in Thermodynamic Property Estimator .