The Solubility Parameters Section contains four fields for the following properties:
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.
The three-term solubility parameter model, often referred to as the Hansen solubility parameter model, assigns three values to a chemical to characterize its dispersive, polar and hydrogen bonding nature. The model predicts that chemicals with similar values for these three values will be soluble with each other.
Representing the solubility parameter by the symbol δ, the symbols for each of the three terms are:
|Hydrogen bonding parameter
Using this notation, the similarity of two chemicals, a and b, can be measured by the Euclidean distance formula:
Thus if two chemicals have a small value for D, then they should be soluble with each other.
The Solubility Parameters Section contains four property fields and one compound graph field. Each property field contains a label, a datum control, an estimates control and a units control. The compound graph field contains three graphs.
|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.)
|Estimate Control: displays the field's physical property's estimated value.
|Units Control: displays the current units for the field's physical property.
|Graphs Control: the compound graphs field displays three solubility parameter graphs.
The four solubility parameters fields this section contain numerical values. Thus, they all appear similar and are edited in the same manner.
The Data column of each field displays a solubility parameter data value. The data value is displayed in the units shown in the Units column. 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.)
Clicking the left mouse button on a datum control activates the Datum-Units-Reference Edit Dialog enabling you to enter a solubility parameter value, accuracy, units, reference and comment. (See here for documentation.)
Clicking the right mouse button within the 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.
Before saving, the dialog runs a verification test checking that the entered solubility parameter value is greater than or equal 0. Cranium or Synapse will signal an error if the entered value fails a physical property verification test.
The Estimates column of each solubility parameter 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:
Clicking the right mouse button on the estimate control displays the commands menu.
The menu's commands enable you to copy values, clear values and manage the property's estimation techniques. 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.
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.
Note that values cannot be pasted into a field's estimated value control.
The Units column of each field displays the units in which the data value and estimated value are displayed. Note that although all fields contain solubility parameter values, each solubility parameter is assigned its own units.
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.)
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 total solubility parameter, all documents will update their total solubility parameter 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.
The Solubility Parameter Section contains a compound graph control. This control contains three different graphs. You use the right hand side vertical scroll bar to switch between graphs.
|Use the graph field's scroll bar to quickly switch between the section's three solubility parameter graphs.
Each graph displays a solute point, a solubility region, and solvent points.
|Solute Point: the large blue square represents the solubility parameters of the current chemical, i.e., the solute.
|Solubility Region: the green ellipse represents the region of points less than a target distance from the Solute Point. The default distance is 5 units. Solubility parameter theory states that chemicals whose solubility parameters are within this region should be good solvents for the solute.
Each solubility parameter graph shows solvents selected from the Solubility in Solvents Section.
|Green Points: solvents that have high solubility for the current chemical, i.e., the solute, are drawn in green.
|Yellow Points: solvents that have moderate solubility for the current chemical, i.e., the solute, are drawn in yellow.
|Red Points: solvents that have low solubility for the current chemical, i.e., the solute, are drawn in red.
Clicking the left mouse button on a solubility parameter graph control activates the Graph Attributes Dialog. This dialog enables you to change attributes which affect the appearance of a solubility graph.
Axis Format Edit Button: the dialog shows the
format in which the graphs' axes are displayed. Pressing
the Edit Button activates the Number Format Dialog.
The dialog enables you to change a number's formatting by changing the number of displayed decimal places and the number of exponent digits. Setting the exponent digits to 0, means that the number will not be displayed in exponential notation.
|Axis Minimum: this control enables you to enter a numerical value for the axis minimum value or select 'Automatic' from the dropdown menu. If 'Automatic' is selected, the application will set the axis minimum to the minimum of the points being graphed or to a default minimum value if no points are present.
|Axis Maximum: this control enables you to enter a numerical value for the axis maximum value or select 'Automatic' from the dropdown menu. If 'Automatic' is selected, the application will set the axis maximum to the maximum of the points being graphed or to a default maximum value if no points are present.
|Divisions: this control enables you to enter the number of divisions shown on the axis.
The controls for editing the attributes of the Dispersive, Polar, and Hydrogen Bonding axes all function as described in steps 2, 3, and 4 above.
Clicking the right mouse button on a solubility parameter graph control displays the control's commands menu.
Each of these commands is documented below.
This dialog provides you with numerous controls that enable you to tailor the selection of solubility data to display, the allocation of good or poor solvents, the dimensions of the solubility ellipse, and other display options. See the Solubility Parameters Graph Constraints Dialog documentation for details.
|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.
|the chemicals chapter contains numerous sections for entering and displaying data and estimates including the chemical structure section.