Screens appear here to display the: Data Tables Plots Bibliographic Info Add New Data Form, Molecular Structure-Drawing Form ‘Tree’ for navigation between properties and access to plots, data tables, bibliographic info & to add data. TDE Program Menus TDE Program Status bar Molecular Formula picture

You can resize the Navigation Tree area by dragging here. Click any + symbol to expand a node in the Navigation Tree. Double Click an end-node to access Data Tables Within the Data Tables, Plots, Bibliographic Info, and options to Add User Data are accessible. See Data Tables in HELP for specific information.

A picture of the molecule (if available) is displayed automatically after selecting a compound. The picture can be resized by dragging its top border with the mouse. To hide the picture, right-click on the picture. To show it again, select the menu item View - Molecular structure.

The Phases form defines phase codes used in the Tree. Multiple phases define phases in equilibrium: e.g., L G is the liquid-gas phase boundary and, C1 L G is the crystal(I)-liquid-gas triple point.

The Navigation Tree is made up of nodes. Compound Data: The sub-node allows display of a phase diagram. Experimental and Estimated Data: Sub-nodes allow access to data tables A + sign indicates that the node can be expanded by clicking. A – sign indicates that the node is fully expanded.

The title bar indicates the: property = Phase boundary pressure property unit = kPa phase or phase boundary = Liquid-Gas variable 1 = Temperature variable 1 unit = K variable 2 = (not applicable in the example) variable 2 unit = (not applicable in the example)

The columns list the: data point # SOURCE = A data reference code (e.g., 1964 mal wec 0) Data set # = for data sets with > 1 data point Smoothed = Indicates if original data were smoothed Rejected = Indicates data rejected in the evaluation Variable 1 = Numerical values of variable 1 Variable 2 = Numerical values of variable 2 (not shown) Property = Numerical values of the property Uncertainty = The meaning depends on the context. Within

Vapor pressures of quinoline: To sort by temperature click here Data are sorted by temperature.

Right click on a data point number to see a menu of choices The Menu

This button appears only within the Experimental and estimated data branch of the navigation tree.

Click Plot to graph the selected data. Note: All data will be plotted, if none are specifically selected.

Right Click the data point number and select View source/Edit to view bibliographic information and to edit individual data points, if desired. Bibliographic information Numerical values can be edited here.

The tool bar Clicking the Prop button yields this standard view.

The plot displays absolute differences from the data representation (i.e., the fitted equation). NOTE: This is not a good format for vapor-pressure representation. The bars shown represent approximate uncertainties for the experimental data.

Differences from the data representation (i.e., the fitted equation) are expressed as precentages. The bars shown represent approximate uncertainties for the experimental data.

The property is plotted as ln(property) vs the variable values.

The property is plotted as ln(property) vs (1/variable) values.

This button is active for vapor-pressure data only. The data are plotted as Waring Function against temperature. See: Waring, W. Ind. Eng. Chem. 1954, 46, 762. Also see: Steele, W. V. J. Chem. Thermodyn. 1995, 27, 135.

The +/- button is used to show/hide uncertainty bars.

The Connect button is used to show/hide connecting lines for data within the same data set.

The Rejected button is used to show/hide data rejected in the evaluation process. NOTE: These data are shown as orange points.

The Full view button is used to rescale the plot to full size after viewing a detail.

Left Click-drag-&-release the mouse around a region to show a detailed (blow-up) plot. NOTE: Use the Full view button to rescale the plot to full size.

Double Click on any data point in a plot and the corresponding point is highlighted in the Data Table.

The tool bar Clicking the Prop button yields this default view.

Density = f (T) with lines representing various pressures. Density = f (p) with lines representing various temperatures. Click f(T) Click f(p) Use the + and – buttons to adjust the density of connecting lines.

Click Z to plot as compressibility

1) Click Add Data (optional) in the Navigation Tree 2) Select a PROPERTY from the pull-down menu. 3) Complete fields to specify phases and variables. NOTE: Most fields are auto-completed by TDE based on the property. 4. Paste your tabular data here. Then, Click OK. An alternative name for the data set can be specified

1) Click Add Data on the Data Table to access this form. 2) Fields for phases and variables are auto- completed by TDE based on the property. (The example is for vapor-pressure data.) 3. Paste your tabular data here. Then, Click OK. An alternative name for the data set can be specified

The structure is drawn here. Click OK, when done.

Left Click, drag, and release the mouse to add an atom and bond. Left Click on an existing atom, drag, and release the mouse to add the next atom and bond.

To make double and triple bonds: 1) Left click an existing atom 2) Drag along an existing bond 3) Release or 1) Left click an existing bond

To delete an atom Right click on an existing atom To delete a bond Right click on an existing bond This example shows removal of an atom.

2a. This form appears. 2b. Enter the desired element 2c. Click OK 3. The new atom appears in the structure. 1. Double Click the atom to be changed

Locations of hydrogen are assumed based on the number of bonds, as shown in this example. The arrows show the assumed H positions

Double Click Show phase diagram to display the phase diagram. Right Click on the phase diagram to display viewing options.

Liquid Crystal Gas Click in a single-phase region to display the phase name.

Liquid Crystal Gas Click on a phase boundary to display the phase-boundary designation.

Liquid Crystal Gas Click on a triple point to display the triple-point designation.

TDE Program Menus

Select Evaluation Results to show a text file of all evaluated data and both as fitted equation parameters and numerical values.

To open an existing file of Experimental Data: 2. Select a *.tde file for opening. 3. Click OPEN. 1. Select OPEN from the file menu.

= ln(p c /p o ) = A 1 = A 2 = A 3 = A 4 = T c

= A = B = C

= a = b = c = d = e

= a 1 = a 2 = a 3

= a 1 = a 2 = a 3 = a 4 = T c and d c

= B = N = T c and d c

= C 1 = C 2 = C 3 = B 1 = B 2 = B 3 = B 4 = number of C terms and T center NOTE: All terms after the C terms are B terms There are 3 C terms in the example

A phase diagram is drawn after property evaluation. The Show phase diagram tree node is used to show the phase diagram, if it is not visible. (Double Click)

1. Select an alternative name from the list. 2. Click OK

Double Click to access tables of experimental data from the literature. Tables include predicted data after evaluation. The TDE program user can add property data values by double clicking this node.

Double Click any Navigation Tree node for access to tables and plots (including deviation plots) of Experimental Literature data, and Predicted data relative to Default Representations (i.e., relative to the Critically Evaluated data generated by TDE.)

Double Click any Navigation Tree node for making tables and plots of Evaluated Data (i.e., Critically Evaluated Data generated by TDE.) The user can control variable increments and ranges for property evaluations. NOTE 1: ONLY Evaluated data are accessible through these nodes. NOTE 2: Deviation plots for literature experimental data are available within the Default Representations and Alternative Equations tree branches, only.

Default values are set by the program. The program user can type in alternative values.

Uncertainties are those evaluated by the program. The blue curve represents the evaluated data.

Double Click any Navigation Tree node for making tables and plots of Alternative Equations (i.e., secondary fits to Critically Evaluated Data generated by TDE.) The user can select from a collection of pre- defined common representations. Graphical comparisons with the Default Representations (i.e., those recommended within TDE ) are provided. Deviation plots for literature experimental data are available, also, within this section of the Navigation Tree.

1. Click in the box. 2. Select an equation from those shown. 3. Click OK.

All deviations are shown relative to the Default Representation generated automatically by TDE. The green line represents the Alternative Equation.

Double Click for plots demonstrating thermodynamic multi-property consistency for: saturated densities (liquid & gas) vapor & sublimation pressures Deviation plots for literature experimental data from the Default Representations are included.

Densities of the saturated liquid Densities of the saturated gas dcdc TcTc

Vapor pressures (liquid) Sublimation pressures (crystal) T tp TcTc

Vapor pressures (liquid) Sublimation pressures (crystal) T tp

For all equations: 1.The exact form of the equation is defined. 2.Equation parameters are mapped to quantities in the text o/p file. 3.The covariance matrix is provided in the text o/p file.

The View Menu can be used to show the Evaluation Results, which includes the equation parameters for all evaluated properties.

1. Right Click the equation name 2. Left Click on Equation Parameters 3. Equation Parameters appear in this pop-up form 4. Click OK, when done.