Purpose of the ThermoData Engine (TDE) Program
TDE is designed for generation of recommended thermodynamic and transport property data with enforced thermodynamic consistency for Pure Molecular Compounds.
Based on:
- Published experimental data stored in a program database
- Predicted values based on the molecular structure
- User supplied data (optional)
The Evaluation Process is carried out for one compound at a time and is completed for all properties at once. After evaluation, results for specific properties can be found. Properties evaluated depend, in part, on the specific data scenario. Not all properties are evaluated for all compounds.
Pure Compound Evaluation Process Description
The focus of the program is organic compounds composed of the elements C, H, N, O, F, Cl, Br, I, S, and P.
TDE also offers specialized tools for Product Design and Experiment Planning.
Program Outputs and Formats
- Parameters for fitted property equations with covariance matrices
- Tables of recommended property values with uncertainties.
- Lists of solvents meeting user-specified requirements.
Program output can be saved as a plain text file or in ThermoML format, the latter for which documentation can be found hosted on trc.nist.gov.
