Steps in the Reaction Property Evaluation Process

SELECT REACTION PARTICIPANTS

All evaluations for properties of reactions by TDE are derived based on the properties of the reaction participants.

Review/Edit experimental data for the reaction participants. (Optional)

Note 1: You will asked to specify particular phases for each reaction participant, only after the Pure Component Property evaluations are complete.
Note 2: Evaluation of the enthalpy of formation at temperature T = 298.15 K is included in the pure-component evaluations.

EVALUATE (Reaction Participants): Data fitting and consistency enforcement by TDE for each reaction participant

After the program has completed the evaluations for the pure components, you will be asked to specify phases for all of the reaction participants.

SPECIFY PHASES for Reaction Participants: TDE calculates reaction properties based on the pure component properties and specified phases

All reaction properties listed below are calculated, if possible. It may not be possible to evaluate all of the reaction properties due to the inability to evaluate certain reaction-participant properties.

• Enthalpy of Reaction


• Entropy of Reaction


• Gibbs Energy of Reaction


• Thermodynamic Equilibrium Constant

Review plots of consistency checks between the reaction properties determined by TDE (based on the participant properties) with enthalpies of reaction or thermodynamic equilibrium constants that have been determined by direct experimental measurement. (Optional)

SAVE experimental and evaluated data (Optional)

You may Edit experimental data and repeat the evaluation steps as needed.