DS51E
ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation -- CHETAH Version 8.0
Pages 160 Published 2005 CD-ROM with User's Manual
$895.00

The latest version of the CHETAH® program is a vital resource for predicting both thermochemical properties and certain reactive chemical hazards associated with a pure chemical, a mixture of chemicals, or a chemical reaction. This is accomplished through knowledge of only the molecular structure of the component involved by an implementation of Benson's method of group additivity. CHETAH® is useful for classifying materials for their ability to decompose with violence, estimating heats of reaction or combustion, and for predicting certain flammability properties such as lower flammable limits and limiting oxygen concentrations. CHETAH® also conveniently and accurately calculates several important properties such as ideal gas heat capacity, enthalpy of formation, entropy, and Gibbs free energy of formation.

CHETAH® not only predicts potential hazards, but is widely used in the reactive chemicals evaluation programs of personnel responsible for ensuring safe operations at research, process development, and manufacturing sites.

What's New in CHETAH 8.0?
Version 8.0 has a greatly expanded capability to do flammability calculations. The program can now calculate:
• Lower Flammable Limit (LFL) for pure chemicals or mixtures using two different highly respected methods (Bothwell's Method and Britton's Method). Lower Flammable Limits can now be calculated at other temperatures besides 298 K.
• Limiting oxygen concentration (LOC) for pure chemicals or mixtures.
• Minimum Ignition Energy (MIE).
• Lower Limit Flame Temperature (LLFT).
• Maximum Flame Temperature (Tmax).
• Fundamental Burning Velocity (Su).
• Quenching Distance (qd).

In addition, CHETAH 8.0 has other enhancements:
• 70 new Benson groups to expand the range of chemicals that can be calculated
• Easy cut, paste, and editing of programs output into Microsoft Word and Excel.
• New attractive interface design for ease of use
• Structural drawings of Benson ring corrections now available

System requirements: CD drive and hard disk with 9 megabytes of available space, Windows 98, 2000, 2003, ME, XP, and Windows NT 3.51 or later.

Bonus: Conveniently packaged with CHETAH 8.0 is the Chemical Reactivity Worksheet by NOAA. This chemical database includes reactivity information for more than 6000 common hazardous chemicals. Virtually "mix" chemicals to find out what dangers could arise. Select chemicals from the database by name or by using their CAS numbers and add them to the mixture.

Table of Contents

INTRODUCTION
OVERVIEW OF CHETAH PROGRAM
CAPABILITIES
WHATÆS NEW IN CHETAH 8.0
PROGRAM REQUIREMENTS
INSTALLATION
TECHNICAL SUPPORT

BUILDING A MOLECULE USING A MOLECULAR DRAWING PROGRAM
OVERVIEW
EXAMPLE 1
EXAMPLE 2
EXAMPLE 3

BUILDING A MOLECULE USING DIRECT TABLE ENTRY
OVERVIEW
SELECTING CATEGORY
BUILDING GAS MOLECULES
BUILDING CRYSTALS
MENU ORDER
SEARCHING FOR ELEMENTS, GROUPS, AND MOLECULES
ADDING AN ELEMENT, GROUP, OR MOLECULE
SELECTING GROUP COUNT
DELETING AN ELEMENT, GROUP, OR MOLECULE
CHANGING COMPOUND PROPERTIES
• Symmetry number
• Optical isomers
SAVING BUILT COMPOUNDS
OPENING BUILT COMPOUNDS

CHETAH DATABASE
EXAMINING THE DATABASE
ELEMENTS
GAS MOLECULES
CRYSTAL MOLECULES
IONIC GROUPS
BENSON GROUPS
• Overview
• Benson Group Notation
• Examples of Benson Group Notation

PRIVATE DATABASE
ENTERING PRIVATE DATA
BENSON GROUPS
WHOLE MOLECULE DATA FOR GASES
CRYSTAL DATA
DELETING USER-ENTERED GROUPS
MODIFYING USER-ENTERED GROUPS

THERMOCHEMICAL TABLES
OVERVIEW
PERFORMING THERMODYNAMIC CALCULATIONS
• Example
• Report

ENERGY RELEASE EVALUATION
OVERVIEW
ENERGY RELEASE EVALUATION CRITERIA
• Criterion 1: "Maximum Heat of Decomposition"
• Criterion 2: "Fuel Value - Heat of Decomposition"
• Criterion 3: "Oxygen Balance"
• Criterion 4: "CHETAH ERE Criterion 4"
• Criterion 5: "Over-all Energy Release Potential"
• Criterion 6: "Net Plosive Density"
PERFORMING ERE CALCULATIONS
• Example
• Report

HEAT OF COMBUSTION
OVERVIEW
PERFORMING HEAT OF COMBUSTION CALCULATIONS
• Example
• Report

REACTION THERMOCHEMISTRY
OVERVIEW
PERFORMING CHEMICAL REACTION CALCULATIONS
• Example
• Report

LOWER FLAMMABLE LIMIT
OVERVIEW
PERFORMING LOWER FLAMMABILITY CALCULATIONS
• Example
• Report

REFERENCES

APPENDIX A
ESTIMATION OF MISSING BENSON GROUP DATA OF ORGANIC SPECIES FOR USE IN THE CHETAH PROGRAM
• Summary
• Introduction
• Determination of Group DfH— Data from Whole Molecule Data
• III. Estimation of Missing Group
• IV. Correcting from the Condensed Phase to the Gas Phase
• V. Use of Quantum Mechanics to Determine Missing Thermodynamic Data
• VI. Conclusions
• VII. Acknowledgments
• VIII. References
• IX. Source Data for Thermodynamic Information

APPENDIX B
DEFINITION OF SYMMETRY NUMBERS AND OPTICAL ISOMERS USED IN CHETAH CALCULATIONS AND A SIMPLE METHOD FOR CHOOSING THESE NUMBERS
SIMPLE DIATOMIC MOLECULE
• Example 1. Hydrogen
MOLECULE WITH NO INTERNAL SYMMETRY
• Example 2. Methane
SIMPLE DIATOMIC MOLECULE
• Example 3. Benzene
• Example 4. Phosphorus Pentafluoride
• Example 5. 1,1-dichloroethene
• Example 6. Ammonia
• Example 7. Hydrogen Peroxide
• Example 8. Dimethylamine
MOLECULES WITH INTERNAL SYMMETRY AND EXTERNAL SYMMETRY
• Example 9. Neopentane
• Example 10. 1,4-Di-t-butyl-benzene
MOLECULES WITH INTERNAL AND EXTERNAL SYMMETRY AND OPTICAL ISOMERS
• Example 11. 2,2-Dimethyl-4-nitro-3-(4-nitrophenyl)
• Example 12. 2-(3,5-di-(3-trichloromethylphenyl)- phenyl)-butane
REFERENCES

APPENDIX C
TREATMENT OF HEAT CAPACITY

APPENDIX D
ELEMENTS

APPENDIX E
GAS MOLECULES

APPENDIX F
BENSON GROUPS

APPENDIX
CRYSTAL MOLECULES

APPENDIX H
IONIC GROUPS

INDEX