Steps in the Evaluation Process

Major steps are highligted.

SELECT A COMPOUND

Review/Edit experimental data (Optional)

Addition of user data (Optional)

EVALUATE: Data fitting and consistency enforcement by TDE

Note: In a few cases, TDE will not provide evaluated data for a specific property even though some experimental data exist for that property. This can occur when a fitted equation is detected to have an invalid shape (i.e., erroneous temperature or pressure dependence).

Review graphs of evaluated property values (Optional)

Review/Request tables of evaluated property values (Optional)

Review/Request alternative fitting equations (Optional)

SAVE experimental and evaluated data (Optional)

APPLY an EQUATION OF STATE (EOS) (Optional)

Review graphs of evaluated property values (Optional)

Review/Request tables of evaluated property values(Optional)

SAVE EOS parameters and evaluated data (Optional)

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

Compound selection

Select menu option File-New or press Ctrl-N.

This form allows selection of a compound from the TDE database or specification of a user-defined compound.

1) Enter any combination of the following and click the Search button.

Molecular Formula (or Sub-formula with wildcards *)

Name (or Sub-name with wildcards *)

2) Select a compound from the Search results list and click OK.

3) If the compound is not found in the database, a New Compound check box will appear.Search button.

If the molecular structure of a selected compound is not found in the database (as is true for user-defined compounds), you will be asked to draw the structure with the Structure Drawing Form.

NOTE: The structure must be consistent with the molecular formula specified in the Compound Selection Form. The user-defined molecular structures can be edited after selecting the menu option Action - Edit structure.

The MOLECULAR FORMULA must be entered with correct use of lower and upper case, e.g.: CBrN or CBRn, and not cbrn.
Brackets are allowed in the molecular formula. For example: CH2(CH(CH3)2)2. The formula is converted to the database form automatically.

SUB-FORMULAS are allowed, like C5H*, but be careful! They must exactly match fragments of formulas built in accordance with the database rules: atom ordering C(arbon)-H(ydrogen)-D(euterium)-T(ritium)-followed by other elements alphabetically, if C is present. Atom ordering for molecules not containing carbon is Ac to Ge, then H-D-T, followed by other elements, again alphabetically.

NAMES are entered as plain text. (e.g., 1-methylnaphthalene)
Important Note: Though many synonyms are included, not all common names are included for each compound.
A sub-name search can be effective in this case.

SUB-NAME searches can be done with the * symbol substituting for any fragments (e.g., cyclo*ol *ate).

New Compound specification

To specify a compound not included in the database, check the New compound check box.

You will then need to provide the following information for the compound:

Name
Molecular formula

Click OK, when complete.

Review experimental data (Optional)

Expand the Experimental and Predicted data node of the tree in the left part of the Main Form. Expand any property node and double-click on a node specifying particular phases and independent variables. You can then:

List the data (in a Table)
View the data (in a Plot)
Display bibliographic sources (See also Table for details.)
Select or Reject data for the evaluation process (See Table for details.)
Edit numerical values (See Table for details.)
Add new data. (With the Data Entry Form.)

Evaluation (Data fitting and consistency enforcement by TDE)

Select menu option Action - Evaluate or press Ctrl-E. This process can take up to several minutes depending upon the quantity of data and the complexity of the data analysis.

Review plots (Optional)

Expand the Default Representations node of the tree in the left part of the Main Form. Expand any property node and double-click on any sub-node that specifies the phases and independent variables. You can then view the data in tabular form and plot the experimental data with the fitted equation.

Request/Review tables of recommended values (Optional)

Expand the Evaluated Data node of the tree in the left part of the Main Form. Expand any property node and double-click on a sub-node that specifies the phases and independent variables. You can then specify ranges and steps of independent variables for tabulation of recommended values. The recommended values can be listed and plotted with uncertainties. The ranges and steps specified here will control the amount of data in the output files.

Request alternative fitting equations(Optional)

Expand the Alternative Equations node of the tree in the left part of the Main Form. Expand any property node and double-click on a sub-node that specifies phases and independent variables. Specify a particular equation and the ranges and steps of independent variables. You can then view a table of the experimental data, and a plot showing the experimental data, the fitted default equation and the requested (alternative) equation.