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

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TDE Program Menus

‘Tree’ for navigation between properties and access to plots, data tables, bibliographic info& to add data.

  • Screens appear here to display the:

  • Data Tables

  • Plots

  • Bibliographic Info

  • Add New Data Form,

  • Molecular Structure-Drawing Form

Molecular Formula picture

TDE Program Status bar


You can resize the Navigation Treearea 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 automatically after selecting a compound.Phasesform 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 automatically after selecting a compound.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: automatically after selecting a compound.

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: automatically after selecting a compound.

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: automatically after selecting a compound.

To sort by temperature click here

Data are sorted by temperature.


Right click automatically after selecting a compound. on a data point number to see a menu of choices

The Menu


This button appears only within the automatically after selecting a compound.Experimental and estimated data branch of the navigation tree.


Click automatically after selecting a compound.Plot to graph the selected data.

Note: All data will be plotted, if none are specifically selected.


Right Click automatically after selecting a compound. 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 automatically after selecting a compound.

Clicking the Prop button yields this standard view.


The bars shown represent approximate uncertainties for the experimental data.

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.


Differences from the data representation ( experimental data.i.e., the fitted equation) are expressed as precentages.

The bars shown represent approximate uncertainties for the experimental data.


The property is plotted as experimental data.ln(property) vs the variablevalues.


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


This button is active for experimental data.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 experimental data.+/- button is used to show/hide uncertainty bars.


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


The experimental data.Rejected button is used to show/hide data rejected in the evaluation process.

NOTE: These data are shown as orange points.


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


Left Click-drag-&-release experimental data. 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 experimental data. on any data point in a plot and the corresponding point is highlightedin the Data Table.


The tool bar experimental data.

Clicking the Prop button yields this default view.


Click f( experimental data.T)

Click f(p)

Density = f (p) with lines representing various temperatures.

Density = f (T) with lines representing various pressures.

Use the + and – buttons to adjust the density of connecting lines.


Click experimental data.Z to plot as compressibility


1) experimental data. Click Add Data (optional) in the Navigation Tree

2) Select a PROPERTY from the pull-down menu.

An alternative name for the data set can be specified

4. Paste your tabular data here.

Then, Click OK.

3) Complete fields to specify phases and variables. NOTE: Most fields are auto-completed by TDE based on the property.


1) experimental data. Click Add Data on the Data Table to access this form.

An alternative name for the data set can be specified

3. Paste your tabular data here.

Then, Click OK.

2) Fields for phases and variables are auto-completed by TDE based on the property.

(The example is for vapor-pressure data.)


The structure is drawn here. experimental data.

ClickOK, when done.


Left Click experimental data.,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 experimental data.double and triple bonds:

  • Left click an existing atom

  • Drag along an existing bond

  • Release

  • or

  • Left click an existing bond


To delete an atom experimental data.

Right click on an existing atom

To delete a bond

Right click on an existing bond

This example shows removal of an atom.


1 experimental data.. Double Click the atom to be changed

3. The new atom appears in the structure.

2a. This form appears.

2b.Enterthe desired element

2c.ClickOK


Locations of experimental data.hydrogen are assumed based on the number of bonds, as shown in this example.

The arrows show the assumed H positions


Right Click experimental data.

on the phase diagram

to display viewing options.

Double Click

Show phase diagram

to display the phase diagram.


Crystal experimental data.

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

Gas

Liquid


Crystal experimental data.

Click on a phase boundary to display the phase-boundary designation.

Gas

Liquid


Crystal experimental data.

Click on a triple point to display the triple-point designation.

Gas

Liquid


TDE experimental data. Program Menus


Select experimental data.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.Experimental Data:

1. Select OPEN from the file menu.

2. Select a *.tde file for opening.

3. Click OPEN.


= experimental data.Tc

= ln(pc/po)

= A1

= A2

= A3

= A4


= A experimental data.

= B

= C


= a experimental data.

= b

= c

= d

= e


= a experimental data.1

= a2

= a3


= experimental data.Tc anddc

= a1

= a2

= a3

= a4


= experimental data.Tc anddc

= B

= N


= experimental data.number of C termsandTcenter

= C1

= C2

= C3

= B1

= B2

= B3

= B4

There are 3C terms in the example

NOTE: All terms after the C terms are B terms


A phase diagram is drawn after property evaluation. experimental data.

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. experimental data.

2. Click OK


Double Click to access tables of experimental data.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 experimental data. 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 experimental data. 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.



The experimental data.blue curve represents the evaluated data.

Uncertainties are those evaluated by the program.


  • Double Click experimental data. 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. experimental data.

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 Representation generated automatically by TDE. 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 Representation generated automatically by TDE.

dc

Densities of the saturated gas

Tc


Vapor pressures Representation generated automatically by TDE.

(liquid)

Tc

Ttp

Sublimation pressures

(crystal)


Vapor pressures Representation generated automatically by TDE.

(liquid)

Ttp

Sublimation pressures

(crystal)


  • For all equations: Representation generated automatically by TDE.

  • The exact form of the equation is defined.

  • Equation parameters are mapped to quantities in the text o/p file.

  • The covariance matrix is provided in the text o/p file.


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


1. Representation generated automatically by TDE.Right Click the equation name

3. Equation Parameters appear in this pop-up form

2. Left Click on Equation Parameters

4. Click OK, when done.


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