Chemicals Chapter
Applicability: Cranium, Synapse

The Chemicals Chapter is found in knowledge base documents. The chapter manages data and estimates for pure components. A chemical has numerous attributes and properties including synonyms, molecular structure, constant properties, temperature dependent properties, etc. These attributes and properties are viewed and edited in more than twenty sections.

Example Uses
  • Adding new pages for storing information about a specific chemical.
  • Used to record more than thirty physical properties for the current chemical.
  • Used to estimate the physical properties of the current chemical.
  • Used to store the candidates designed by Synapse in graphical and combinatorial design.
  • Used to regress data and estimates into equations and curves.
  • Used to display and report physical property data in tabular and graphical formats.
Chapter Sections

The chapter's datapane is divided into more than twenty sections:

Descriptive Information Section contains descriptive chemical attribute fields such as formula, CAS Number, synonyms, etc.
Synonyms Section contains one field containing the alternative names associated with the current chemical
Categories Section contains a field for viewing and editing molecular structures
Chemical Structure Section contains a field for viewing and editing molecular structures
Similar Chemical Section contains a field used to specify another chemical whose molecular structure is similar to the current chemical's molecular structure
Structural Properties Section contains fields for the chemical structure's symmetry number and the number of optical isomers.
Constant Properties Section contains fields for basic, constant properties such as melting point, boiling point, glass transition temperature, etc.
Critical Properties Section contains fields for the critical temperature, critical pressure, critical volume and critical compressibility.
Triple Point Properties Section contains fields for the triple point temperature and the triple point pressure.
Thermodynamic Properties Section contains fields for the isochoric heat capacity, isobaric heat capacity, absolute entropy, enthalpy of formation and Gibbs energy of formation all at 298K.
Phase Transition Enthalpies Section contains fields for the enthalpy of fusion at the normal melting point, the enthalpy of vaporization at the normal boiling point and the enthalpy of sublimation at the normal melting point.
Optical Properties Section contains fields for the solid and liquid phase refractive indicies at 293K.
Temperature Dependent Section contains a property control field, a large table and a graph used for storing, displaying and analyzing values for those physical properties dependent upon temperature.
Temperature and Pressure Dependent Section contains a property control field, a large table and a graph used for storing, displaying and analyzing values for those physical properties dependent upon temperature and pressure.
Solubility in Solvents Section contains a property control field, a large table and a graph used for storing, displaying and analyzing values the solubility of the current chemical in various solvents.
Solubility Parameters Section contains fields for storing and displaying the total solubility parameter, partial solubility parameters and three graphs of solubility parameter space.
Phase Invariants Section contains a property selection field and a large table for storing and displaying phase invariants the current chemical has with other chemicals. Phase invariants include azeotropes, eutectic points, peritectoid points, etc.
Environmental Properties Section contains fields for the solubility of this chemical in water, the logarithm of the soil adsorption coefficient, the logarithm of the octanol-water partition coefficient and the bioconcentration factor.
Oxygen Demand Properties Section contains fields for the theortical oxygen demand (carbon based and total), the biochemical oxygen demand (5 day and 20 day) and the chemical oxygen demand (using potassium dichromate and potassium permanganate).
Henry's Law Constants Section contains fields for the various types of Henry's Law constants. These types include concentration/concentration, pressure/concentration, pressure/mole fraction and mole fraction/mole fraction.
Aquatic Toxicity Section contains a property control field and fields for the 24 hour, 48 hour and 96 hour toxicity of the current chemical toward the specified aquatic organism.
Acute Toxicity Section contains a property control field and fields for toxicity, as measured by LD50, of the current chemical to the specified animal when administered intravenously, subcutaneously, topically (skin) or orally.
Safety Properties Section contains fields for the enthalpy of combustion, closed cup flash point, open cup flash point, lower flammability limit, upper flammability limit and the auto ignition temperature.
Undesignated Data Section contains one large table field for entering one or more data values. Data values can be entered in this field when there is no other appropriate field. Undesignated data can be accessed in estimation techniques and general calculations.
General Calculations Section contains one large table field for entering one or more general calculations. General calculations are entered in the Techniques chapter in the same manner as other estimation techniques.
General Notes Section used to store any general notes about the current chemical.
Associated Documents Section used to store links to any documents associated with the current chemical.
Chapter Commands

The Chemicals chapter has commands for reporting, compiling values and estimating properties. These commands are available from the chapter's Commands menu.

  • Report Chemical Properties: activates the Report Properties Dialog that enables you to select physical property data, estimates and graphs to add to an open Report Document. (Also see documentation on Reporting Properties.
  • Show Valued Properties: activates the Valued Properties Dialog: which lists the current entity's properties that have one or more values.
  • Show Data Counts: activates the Data Counts Dialog: which shows the number of values for each selected physical property.
  • Calculate Multiple Chemicals: activates the Multiple Chemicals Calculation Dialog: that eanbles you to compute values for one or more chemicals using a selected General Calculation.
  • Estimate Multiple Chemicals: activates the Multiple Chemicals Estimation Dialog: that enables you to computes estimates for one or more chemicals using a selected Estimation Technique.
  • Find Duplicate Structures: activates the Duplicate Structures Dialog which finds all chemicals in the current chapter that have a molecular structure matching the current chemical's molecular structure.
  • Compile Property Values: activates the Compile Property Values Dialog which compiles all values for a selected physical property. The compiled values are displayed in the Compiled Property Values Dialog which provides analysis tools.
  • Compile Applications: activates the Compile Entities Dialog which compiles the applications of all chemicals in the Chemicals chapter. The dialog displays those chemicals that are used for the same application.
  • Compile Families: activates the Compiled Entities Dialog which compiles the chemical families of all chemicals in the Chemicals chapter. The dialog displays those chemicals that are members of the same chemical family.
  • Compute Estimates: activates the Property Estimation Dialog which estimates the properties of the current chemical.
Common Commands

The menubar provides numerous other commands for navigation, bookmarking, file operations, units conversion, etc. See the documentation on Common Commands for details.

Example: Add a new chemical to the current document
  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. Using the tabs at the top of the document, change to the Chemicals Chapter by clicking the left mouse button on Chemicals tab.
  3. Create a new Chemical entity by pressing the "+" button in the menubar or executing the "Add New Page" command found on the Edit menu. A new, blank Chemical page will be added to the current document.
  4. Click the left mouse button in the Identifier Pane, the large white box at the top of the page. The application will activate the pane's datum edit dialog.
  5. Enter a name for the new chemical. Optionally enter a reference and comment.
  6. Finally, press the dialog's Save button. The application will save the new chemical's identifier into the current document and display the new name you just entered.
Tip: Page number of new chemicals

Cranium and Synapse store entities in a database. When you add a new chemical, it is stored wherever there is room within the database file. Often, a new entity is stored at the end of the database. This programatic behavior means that you cannot assume that the page number associated with a chemical will be the same when you reopen a database document.

Related Documentation
Getting Started using Synapse provides a quick tour of Synapse's capabilities including a examples of chemical product design.
Getting Started using Cranium provides a quick tour of Cranium's capabilities including a discussion of structure editing.
Estimating Chemical Properties a short video demonstrating how to estimate the physical properties of chemicals using either Synapse or Cranium.
Estimating Mixture Properties a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.