The Computer Program for Chemical Thermodynamics and Energy Release Evaluation
 
CHETAH 9.0 New Features
(CHETAH 9.0 to be introduced November 2009)
 
  • Highest calculation temperature increased from 1500 K to 4000 K.
  • New default ideal gas entropy method, provides values for most cases missing entropy values. This makes possible predictions of ideal gas Gibbs Free Energies for more cases.
  • New adiabatic temp rise calculation for decomposition reactions. This value is useful as an energy release evaluation hazard predictor.
  • Images for almost all ideal gas Benson group ring corrections included for convenience. Images of structures for many whole molecules included. Images for most solid and liquid Benson group corrections included.
  • New database of about 900 common species in aqueous solution included for purposes of inclusion in chemical reaction calculations. Also the thermodynamic table option is available for aqueous species.
  • New database of liquid and solid Benson groups included for condensed phase thermo property predictions. Species made of liquid or solid Benson groups can be included in reaction calculations and heat of combustion calculations.
  • Database for ideal gas Benson groups expanded. This database now contains 965 groups and is the largest ideal gas Benson group database known to exist. 82 groups were added since Version 8.0 of CHETAH.
  • Current Version of Chemical Reactivity Workshop program from NOAA included.
  • CHETAH 9.0 was adapted to be able to function with the Microsoft Vista © operating system. It will also function with XP, and on certain older Windows systems.
  • Miscellaneous changes were made to improve the ease of use of CHETAH.


New Ideal Gas Benson Groups in CHETAH Version 9.0
 
=C-(Ct,O)
CH-(N,2O)
=CClF CH(NCO)-(2C)
=CH-(N) CH2-(=Cim,CO)
=Cim-(=Cim,C) CH2(CN)-(CO)
=Nim-(O) CH2(CN)-(N)
2,3-Dihydrothiophene 1,1-dioxide ring CH2(CN)-(O)
C-(2C,2CO) CH2-(N,O)
C-(2C,Ct,O) CH2Br-(CO)
C-(-C,2O,S) CH2I-(-S)
C-(C,3Cb) CH2Li-(C)
C-(C,Cb,2O) CH3-(=Cim)
C-(C,N,2O) CHBr2-( C)
C-(Cb,3O) CHBrCl-(C)
C(CN)-(C,Cb,O) CHCl-(C,=C)
Cb-(C,2Cbf) CHF-(C,Cb)
Cb-(Cb,Cbf,CO) CHI-(2C)
Cb-(Cb,Cbf,O) CHI-(C,CO)
Cb(NO)-(Cbf,Cb) CO-(=C,Cb)
CBrF2-( C) CO-(=C,CO)
CCl2-(C,O) CO(CN)-(Cb)
CCl3-(Cb) COBr-(C)
CClF2-(O) COH-(S)
CF2-(2O) Ct-(O)
CF2-(C,Cb) GeH-(3C)
CF2I-( C) N-(C,Cb,N)
CF3-(O) O-(O,Si)
CH-(=C,2O) OH-(=Nim)
CH-(=Cim, 2C) S-(=C, Cb)
CH-(2CO,O) S-(2CO)
CH-(2O,S) SF5-( C)
CH-(C,=C,CO) Si-(2C,2O)
CH-(C,2Cb) Si-(3C,O)
CH-(C,CO,N) Si-(4O)
CH-(Cb,2O) Si-(C,2O,Si)
CH-(Cb,CO,N) Si-(Cb,3O)
CH(CN)-(C,=C) SiCl2-(2Cb)
CH(CN)-(C,CO) SiH-(C,2Cb)
CH(CN)-(C,N) Silacyclobutane ring
CH(CN)-(Cb,C) Silacyclopentane ring
CH(CN)-(Cb,N) Sn-(3Cb,=C)
CH(CN)-(Cb,O)  
   


 
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Date last changed: October 28, 2009 8:41 AM
http://www.southalabama.edu/engineering/chemical/chetah/features.html