Thermodynamic Properties Section
Applicability: Cranium, Synapse (core versions 0315+)

The Thermodynamic Properties Section contains five fields for the following properties:

  • Cv,298: the isochoric ideal gas heat capacity. Evaluated at constant volume at 298.15 K.
  • Cp,298: the isobaric ideal gas heat capacity. Evaluated at constant pressure at 298.15 K.
  • S,298: the absolute Entropy. Evaluated for the ideal gas at 298.15 K and 1 atm.
  • ΔHf,298: the enthalpy or heat of formation. Evaluated for the chemical in the ideal gas state at 298.15 K.
  • ΔGf,298: the gibbs energy of formation. Evaluated for the ideal gas state at 298.15 K and 1 atm.
Tip: The Abbreviations Dialog shows the definitions of abbreviations

The Abbreviations Dialog shows the definitions of all the abbreviations used in Cranium and Synapse. To activate the dialog, select the Help menu's Abbreviations command. See here for documentation.

Field Controls

The phase control field contains a label and a values control. Each property field contains a label, a datum control, an estimated value control, and a units control.

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Phase Control: this controls enables you to select the phase for which thermodynamic properties are displayed. The current phases available are vapor, liquid, solid, and aqueous.
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Datum Control: displays the field's physical property's data value. A green triangle in the datum control's upper right corner indicates that additional data are available. (See below.)
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Estimate Control: displays the field's physical property's estimated value.
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Units Control: displays the current units for the field's physical property.

All the fields in this section contain numerical values. Thus, they all appear similar and are edited in the same manner.

Tip: Thermodynamic properties also dependent on temperature and pressure

Values for the thermodynamic properties listed in this section can also be entered as functions of temperature in the Temperature Dependent Section and as functions of temperature and pressure in the Temperature and Pressure Dependent Section.

Selecting a Property Category

The Phase edit control at the top of the field with the label "Phase:" is used to specify to which phase the section's physical properties apply.

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The Phase control specifies which to phase the section's physical properties apply. For example, selecting the Vapor Phase Properties phase, means that Cp,298 now represents the vapor phase heat capacity at 298K.

Clicking the left mouse button on this control activates the Phase dialog enabling you to choose between liquid phase, solid phase, vapor phase and aqueous phase properties.

Editing a Datum Value

The Data column of each field displays a physical property data value. The data value is displayed in the units shown in the Units column.

Clicking the left mouse button on a datum control activates a datum edit dialog enabling you to enter a value, accuracy, units, reference and comment. See documentation on the Datum-Units-Reference Edit Dialog for details.)

A green triangle in the data control's upper right corner indicates that additional data are available. (See documentation on the Datum-Units-Reference All Data Dialog for details on managing data having different status.)

Datum Commands Menu

Clicking the right mouse button within a field's datum control activates the field's datum commands menu.

The menu's commands enable you to copy, cut and paste values to and from the data control. See Common Menu Commands for documentation on the commands commonly found on command menus. See below for documentation on this field's specific menu commands.

  • Edit All Data: uses the All Data dialog to enable editing data having status values of passive, rejected or unknown. See Datum-Units-Reference All Data Dialog for documentation.)
  • Edit Data: enables you to view and modify the current physical property's datum. The property value, accuracy, units of measure, reference and comments can be viewed and edited. See Datum-Units-Reference Edit Dialog for detailed documentation.

    Each property field runs a set of verification tests to check the validity of an entered value. Specifically:

    • Isochoric heat capacity (Cv,2980) must be a number greater than 0.0 kJ/kg K
    • Isobaric heat capacity (Cp,298) must be a number greater than 0.0 kJ/kg K
    • Absolute entropy (S,298) must be a number greater than 0.0 kJ/kg K

    Cranium or Synapse will signal an error if the entered value fails a physical property verification test.

Example: Enter a data value for the vapor phase enthalpy of formation at 298 K
  1. Open a knowledge base document. (Open a "working" document or create a copy of a document (see here) if you are just experimenting with this functionality.)
  2. Change to the Chemicals Chapter and press the Add toolbar button (the large plus sign). Alternatively you can choose the Add Page command from the Edit menu or use the crtl-a keyboard accelerator. The application will add a new, blank page to the Chemicals chapter.
  3. Scroll to the Thermodynamic Properties Section and click the left mouse button on the section's phase entry control. The application activates the phase dialog.
  4. Choose Vapor Phase Properties from the list of displayed phases and press the OK button.
  5. Click the left mouse button on the enthalpy of formation field's datum control – the data control immediately to the right of the Hf,298 label. The application activates the data entry dialog.
  6. Enter a value for the property, the accuracy of the value, the units, a reference and one or more comments.
  7. Pressing the Date button will enter the current date and time into the Comments edit control. Pressing the Phrase button will enter the currently stored phrase into the Comments edit control. Pressing the Set button enables you to change this stored phrase. (See the Phrase Dialog documentation for more details.)
  8. Clicking the right mouse button within the Reference control or the Comment control will display the commands menu enabling you to copy text, paste text and insert symbols. (See documentation on the Symbol Dialog for details.)
  9. Press the Save button to store the values in the document and display the value in the field.
Detailing an Estimated Value

The Estimates column of each field displays the physical property's estimated value. The value is displayed in the units shown in the Units column.

Clicking the left mouse button on an estimate control activates the Estimation Details dialog.

The Estimation Details dialog shows the estimated value, the technique used to generate the estimate, and any comments generated during the estimation. The dialog also has two buttons to provide more information about the technique used to generate the estimate:

  • Tech Notes: displays the general notes associated with the estimation technique.
  • Tech Ref: display the document associated with the technique's reference.
Estimate Commands Menu

Clicking the right mouse button on the estimate control displays the command menu.

The menu's commands enable you to copy, cut and clear values from the estimate control. (You cannot paste a value into an estimate control.) See Common Menu Commands for documentation on the commands commonly found on command menus. Some of this field's more specific commands are:

  • Compute Estimate: activates the Property Estimation dialog which enables you to estimate the current physical property. The functionality of this command is similar to that of the Commands menu Compute Estimates command. The key difference is that the estimates control's menu command limits the estimation to only the current physical property. See Estimating Chemical Properties for additional documentation.
  • Select Technique: enables you to specify the estimation mode and the estimation technique used to estimate the current physical property. Selecting this command activates the Estimation Technique Information dialog.

    The dialog lists two estimation modes: Automatic and Manual. By default all estimations are initially set to Automatic Mode. Once you choose Manual Mode, the list of estimation techniques is enabled allowing you to choose any estimation technique known to the application. See documentation on Manual Techniques Dialog for details about manually selecting estimation techniques.

  • Detail Estimate: activates the Details Dialog displaying information about the estimation technique used. See documentation on the Estimate-Units-Technique Dialog for details.
Changing Units

The Units column of each field displays the units in which the data value and estimated value are displayed.

Clicking the left mouse button on the field's units control activates the Set Property Units dialog.

Selecting new units from the list and press the OK button changes the current units in which the property is displayed. (Note that all data are stored in their original units - changing the displayed units does not change any stored data.) The dialog's Std Units button displays the default units used by Cranium and Synapse for the current physical property. All estimated values are generated by Cranium and Synapse in standard units. (See documentation on the Property Units Dialog for additional details on changing property units.)

Tip: All displayed units change

The units set via the Set Property Units dialog, accessed either from the Options menu's Set Units command or clicking on the Units control in a physical property field, are assigned for all documents in the application. For example, if you have three knowledge base documents open and then change the units of the critical temperature, all documents will update their critical temperature displays using the newly selected units.

Units are also stored in the application. The next time Cranium or Synapse starts, the set of units used in your last session will be used again.

Tip: Temperature dependent properties are different

Although thermodynamic properties can also be entered as functions of temperature and pressure (see here) Cranium and Synapse treat these as different physical properties. Thus changing the units of the Vapor Entropy at 298K does not automatically change the units of the Vapor Entropy - f(T).

Related Documentation
Topic Description
Estimating Chemical Properties a short video demonstrating how to estimate physical properties using either Synapse or Cranium.
Getting Started using Cranium provides a quick tour of Cranium's capabilities including a discussion of structure editing.
Chemicals Chapter the chemicals chapter contains numerous sections for entering and displaying data and estimates including the chemical structure section.