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Screens appear here to display the: Data Tables Plots Bibliographic Info Add New Data Form,

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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Screens appear here to display the: Data Tables Plots Bibliographic Info Add New Data Form,

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  1. 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

  2. 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.

  3. 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.

  4. The 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.

  5. 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.

  6. 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)

  7. 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

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

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

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

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

  12. 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.

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

  14. 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.

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

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

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

  18. 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.

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

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

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

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

  23. 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.

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

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

  26. Click f(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.

  27. Click Z to plot as compressibility

  28. 1) 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.

  29. 1) 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.)

  30. The structure is drawn here. ClickOK, when done.

  31. 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 .

  32. To make double and triple bonds: • Left click an existing atom • Drag along an existing bond • Release • or • Left click an existing bond

  33. 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.

  34. 1. 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

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

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

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

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

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

  40. TDE Program Menus

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

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

  43. = Tc = ln(pc/po) = A1 = A2 = A3 = A4

  44. = A = B = C

  45. = a = b = c = d = e

  46. = a1 = a2 = a3

  47. = Tc anddc = a1 = a2 = a3 = a4

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