Purpose of the ThermoData Engine (TDE) Program

Generation of recommended thermodynamic and transport property data with enforced thermodynamic consistency for:

Based on:
  1. Published experimental data stored in a program database

  2. Predicted values based on the molecular structure

  3. User supplied data (optional: for pure compounds)

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.

Evaluation Process Descriptions:
Pure compounds

The focus of the program is organic compounds composed of the elements: C, H, N, O, F, Cl, Br, I, S, and P.

Program Outputs and Formats

  1. Parameters for fitted equations with covariance matrices

  2. Tables of recommended values with uncertainties.
Program output can be saved as a plain text file or in ThermoML format (See http://trc.nist.gov/ThermoML.html).