2024年4月26日发(作者：盖健柏)
NIST ThermoData Engine
Use this dialog box to estimate pure component parameters using the NIST
Thermo Data Engine (TDE), or retrieve binary parameters from NIST. If at
least two components are defined, you can choose at the top to evaluate
either pure properties or binary mixture properties.
If you choose databank component(s) or one(s) which have already had their
structural formula specified, you can click Evaluate Now to run TDE to
estimate properties immediately.
If you choose a user-defined component, you can click Enter Additional
Data to open the User-Defined Component Wizard for that component. Once
you have specified the structural formula and optional additional data,
you will be able to run TDE from within the wizard.
TDE takes a few minutes to run. When it finishes running, the TDE Pure
Results or TDE Binary Results window will appear with the results of the
estimation.
See Also
Using the NIST Thermo Data Engine (TDE)
User-Defined Component Wizard
Using the NIST Thermo Data Engine
(TDE)
You can use the ThermoData Engine (TDE) from the National Institute of
Standards and Technology (NIST) to estimate property parameters for any
component or pair of components given one of the following for each
component:
CAS number
Molecular structure. TDE can only use molecular structure saved in
an MDL file (*.mol) or specified using the drawing tool in the User
Defined Component Wizard. It cannot use molecular structure
specified by atom and connectivity.
Note: Only MDL files of version V2000 are supported. The version V3000
files, sometimes called Extended MDL files, are not supported.
TDE has a variety of group contribution methods available to estimate pure
component property parameters based on molecular structure. Based on
TDE's large database of experimental data, these methods have been ranked
for accuracy for different compound classes. For each pure component
parameter estimated, the best method for which data is available is
automatically selected.
To run TDE:
1. Specify the component(s) on the Components | Specifications |
Selection sheet.
2. On the Home tab of the ribbon, in the Data Source group, click NIST.
The NIST ThermoData Engine dialog box appears.
3. Choose Pure or Binary mixture.
4. Select the component from the list in the dialog box. For binary
mixture properties select a component from the second list as well.
5. If the CAS number or molecular structure is specified for each
component, then the Evaluate Now button (for pure component
properties) or Retrieve Data button (for binary mixture properties)
is enabled. Click it to estimate property parameters.
OR
For pure component parameters, if neither CAS number nor molecular
structure is specified, click Enter Additional Data. The User
Defined Component Wizard appears, allowing you to specify the
molecular structure and optionally other data about the component.
You will be given the option to run TDE to estimate parameters after
specifying data.
The following data can be sent to TDE:
Vapor pressure data
Liquid density
Ideal gas heat capacity
Normal boiling point
Molecular structure (if specified using a version V2000 MDL file
or using the drawing tool in the User Defined Component Wizard)
Note: TDE takes a couple minutes to run on a typical computer.
6. When TDE is finished, the results will appear in the TDE Pure window
or the TDE Binary window.
2024年4月26日发(作者：盖健柏)
NIST ThermoData Engine
Use this dialog box to estimate pure component parameters using the NIST
Thermo Data Engine (TDE), or retrieve binary parameters from NIST. If at
least two components are defined, you can choose at the top to evaluate
either pure properties or binary mixture properties.
If you choose databank component(s) or one(s) which have already had their
structural formula specified, you can click Evaluate Now to run TDE to
estimate properties immediately.
If you choose a user-defined component, you can click Enter Additional
Data to open the User-Defined Component Wizard for that component. Once
you have specified the structural formula and optional additional data,
you will be able to run TDE from within the wizard.
TDE takes a few minutes to run. When it finishes running, the TDE Pure
Results or TDE Binary Results window will appear with the results of the
estimation.
See Also
Using the NIST Thermo Data Engine (TDE)
User-Defined Component Wizard
Using the NIST Thermo Data Engine
(TDE)
You can use the ThermoData Engine (TDE) from the National Institute of
Standards and Technology (NIST) to estimate property parameters for any
component or pair of components given one of the following for each
component:
CAS number
Molecular structure. TDE can only use molecular structure saved in
an MDL file (*.mol) or specified using the drawing tool in the User
Defined Component Wizard. It cannot use molecular structure
specified by atom and connectivity.
Note: Only MDL files of version V2000 are supported. The version V3000
files, sometimes called Extended MDL files, are not supported.
TDE has a variety of group contribution methods available to estimate pure
component property parameters based on molecular structure. Based on
TDE's large database of experimental data, these methods have been ranked
for accuracy for different compound classes. For each pure component
parameter estimated, the best method for which data is available is
automatically selected.
To run TDE:
1. Specify the component(s) on the Components | Specifications |
Selection sheet.
2. On the Home tab of the ribbon, in the Data Source group, click NIST.
The NIST ThermoData Engine dialog box appears.
3. Choose Pure or Binary mixture.
4. Select the component from the list in the dialog box. For binary
mixture properties select a component from the second list as well.
5. If the CAS number or molecular structure is specified for each
component, then the Evaluate Now button (for pure component
properties) or Retrieve Data button (for binary mixture properties)
is enabled. Click it to estimate property parameters.
OR
For pure component parameters, if neither CAS number nor molecular
structure is specified, click Enter Additional Data. The User
Defined Component Wizard appears, allowing you to specify the
molecular structure and optionally other data about the component.
You will be given the option to run TDE to estimate parameters after
specifying data.
The following data can be sent to TDE:
Vapor pressure data
Liquid density
Ideal gas heat capacity
Normal boiling point
Molecular structure (if specified using a version V2000 MDL file
or using the drawing tool in the User Defined Component Wizard)
Note: TDE takes a couple minutes to run on a typical computer.
6. When TDE is finished, the results will appear in the TDE Pure window
or the TDE Binary window.