Antoine’s equation, Rackett’s equation, and heat capacity polynomials are a few examples of a general class of estimation techniques which require parameters specific to the chemical or mixture being estimated. (See the code to the right for an example of how parameters are used in Antoine's Equation.) The Technique Parameters section contains two fields for managing up to 100 parameters for each estimation technique: the Parameter Labels field; the Parameter Values field.
The Technique's Parameter Labels Field specifies the label, regressability and description of each parameter. The label is used as column headings in the Parameter Values field's table control. The parameter description is used as a tooltip for each column.
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Each technique parameter should be assigned a label, a regressability value and a description. |
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The entered label will be prefixed with the column index and used as the column heading in the Parameter Values field's table control. |
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The entered label's description will be used as a tooltip for the Parameter Values field's table column headings. Placing the mouse over the column heading will display the tooltip. |
The Technique's Parameter Values Field is used to enter values for the parameters used in the technique's estimation model. Currently, the number of parameter values for each keyword is limited to 100 values.
Technique parameters are accessed by estimation models by using the Params function as shown below:
In theory, the Technique's Parameter Values field can hold all kinds of values including group contributions and binary interaction parameters. However, both Cranium and Synapse provide separate, specialized fields for these types of parameters. These specialized fields provide a more convenient interface and tailored tools. Thus, use the Parameter Values field for values that are truly generic technique parameters.
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Enter the parameters keyword, typically the name of a chemical or mixture. |
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Enter state variable limits and parameter values. The labels entered in the Parameter Labels field are used to label each entry. |
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Enter a reference for the parameter set. |
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Optionally add a comment. You may want to add details about the regression used to determin the parameter values, e.g., the number of points used in the regression, the correlation coefficient, etc. |
To complete and use this estimation technique you must specify the estimation property, add code and optionally add a few more parameter sets.
In this code, 'technique' is the name of the estimation technique, 'chemical' is the keyword used to identify the parameter set, 'params' is the returned array of values and 'err' is the error return variable.
Keyword | Tmin | Tmax | A | B |
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1,10-Decanediol | 352.5 | 471.1 | 0.27194 | -0.000231664 |
1,2-Dichloroethane | 253.15 | 303.15 | 0.1865221 | -0.000180857 |
1-Heptanol | 273.15 | 423.15 | 0.198583 | -0.000165994 |
Acrylonitrile | 253.15 | 303.15 | 0.3075116 | -0.00048743 |
The new estimation technique generates estimates in very good agreement with experimental data.
It is very common for parameters to be applicable only for a certain range of temperatures, pressures or compositions. For example, one technique for the solid vapor pressure has the following two parameter subsets for benzene:
T min | T max | A | B |
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-58.0 | -30.0 | 2241 | 9.556 |
-30.0 | 5.0 | 2309 | 9.846 |
Many techniques expect multiple ranges of parameters. You still enter all parameters in a single row in the Parameter Values field.
Topic | Description |
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Estimating Chemical Properties | a short video demonstrating how to estimate physical properties using either Synapse or Cranium. |
Estimating Mixture 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. |
Techniques Chapter | the techniques chapter contains numerous sections for entering and displaying the code and parameter values needed to generate physical property estimates. |