Purpose of the Thermo Data Engine (TDE 2.1) Program

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

• Pure Molecular Compounds: (Properties Evaluated)

Based on:

1. Published experimental data stored in a program database


2. Predicted values based on the molecular structure


3. 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.

Evaluation Process Description: Pure compound

The focus of the program is organic compounds comprised 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.