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ASTM E27-07
Tutorial
CHETAH
Computer Program for Energy Release Evaluation and Prediction of Chemical Thermodynamic Properties. The CHETAH program is a unique tool for predicting both thermochemical and flammability properties and certain reactive chemicals hazards associated with a pure chemical, a mixture of chemicals, or a chemical reaction. The calculations are made using only information concerning the molecular structure of the components.
Capabilities of CHETAH
Thermochemistry
heats of reaction heat of combustion equilibrium constants misc. thermodynamic properties
Unique Capabilities
Largest Database for Benson Groups (886!)
Suggests substitutes for missing groups!
Prediction of Reactive Chem. Hazards (ERE) Large whole molecule database: from DIPPR (1200
species!) Database for Liquid and Solid Benson Groups
1 2 3 4 5 6 7
Dont Know How to Specify Benson Groups? Dont Despair! Graphical User Interface May Be Used:
Uses ChemDraw
Molecular Drawing
Software Save structure as SMILES string Cut and Paste
into CHETAH
Automatically converts to Benson groups!
ASTM CHETAH
Thermodynamic Table Demo
Main Screen for CHETAH. The user can directly enter the molecules from the database or use Benson groups to describe the new molecule.
As an alternative, we can describe the molecule using an appropria molecular drawing program. Here we draw a molecule in ChemdrawTM Software ( www.camsoft.com)
We now return to the CHETAH program and choose SMILES Input. Next we paste the SMILES string we copied from the other application and choose OK.
Now we see a screen showing the Benson groups composing the molecules. We select Next.
Next we see a screen asking for information relating to the Thermodynamic Table that we wish to calculate. Select Calculate.
Note that Benson Groups for liquids are mainly useful for
describing pure liquid organic molecules. Elsewhere in CHETAH is found a database of species in aqueous solution which may also be useful.
Example: Ethanol
Ethanol, C2H5OH will be used as an example for the entry of a
pure liquid compound using Benson Groups. Pure compound properties will be calculated in this example for ethanol.
The user can use Liquid Benson groups to describe the molecule on the main screen.
We select next . Then select Thermodynamic Table from the Calculations menu.
Next we see a screen asking for information relating to the Thermodynamic Table that we wish to calculate. Select Calculate.
Note that Benson Groups for solids are mainly useful for
describing solid organic molecules. Elsewhere in CHETAH is found a database of ionic crystal type molecules which are typically inorganic.
The user can use Solid Benson Groups to describe the molecule on the main screen.
Next we see a screen asking for information relating to the Thermodynamic Table that we wish to calculate. Select
Calculate
Aqueous Species:
A database is provided of chemical species in aqueous solution. The
chemical formula is given followed by an indication of the concentration in water.
There are 875 aqueous species records in this database. Thermodynamic properties of the species in aqueous solution may
be calculated using the Thermodynamic Table option.
We select next . Then select Thermodynamic Table from the Calculations menu
Next we see a screen asking for information relating to the Thermodynamic Table that we wish to calculate. Select Calculate.
ASTM CHETAH
Combustion Calculations Demo
On this screen the user can enter whole molecules from the database or from Benson groups. Here we search for the chemical Phenol.
The search box was used to locate phenol in the gas molecules database. The component phenol is then selected and Add Group is clicked.
Note the changes. Phenol has been added in first row of the first column with its molecular weight shown above.
Select the name bar above the first column and enter the desired name for the component.
Next we see a screen asking for information related to Combustion Calculations. Select Calculate.
ASTM CHETAH
Energy Release Calculations Demo
On this screen the user can enter molecules from the database or from Benson groups. Here we will enter Tri Nitro Toluene (TNT) from Benson groups.
For TNT, select Benson Groups as shown on the following slides. Enter the numbers of each group in the Count column.
Next we see a screen asking for information related to Energy Release Evaluation. Select Calculate.
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ASTM CHETAH
Chemical Reaction Evaluation
H2O
OH
Think Simplification!!!
"Analog Reaction Hypothesis" states that the heats of reaction for structurally similar reactions are identical Example: R(g) + Cl2(g) => R-Cl(g) + HCl(g) Species, R Ethane Octane Toluene Naphthalene rH, kcal/mol, 25 C -28.8 -29.3 -29.6 -29.4
NH2
Cl
+ HCl
N
On this screen the user can enter molecules from the database or from Benson groups. Here we will describe the reaction between sulfuric acid and sodium hydroxide.
Change the classification according to Reactant or Product. Balance the reaction by choosing the number of moles. Select Calculate.
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Change the classification according to Reactant or Product. Balance the reaction by choosing the number of moles. Select Calculate.
Change the classification according to Reactant or Product. Balance the reaction by choosing the number of moles. Select Calculate
Phase Effects
CHETAH Calculations are often gas phase values! The largest database is a gas phase database. If chemistry takes place in condensed phase (i.e. in a solvent), corrections need to be considered, if your calculations are in the gas phase.
ASTM CHETAH
Flammability
CHETAH Flammability
CHETAH calculates LFL, LOC, MIE and a number of
other flammability parameters using Brittons method.
To find the flammability parameters of a gas mixture, the user should enter molecules from the Gas Molecules database or enter molecules by the use of ideal Benson Groups.
Here Propane and N-butane have been selected from the Gas Molecules database.
After selecting the components, choose Flammability from the Calculations menu.
Next we see a screen asking for the composition of the mixture. Choose the amount of each chemical. Select Calculate.
The first part of the results page for this flammability example. This part shows results from Brittons method.
The End