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I'm working on some combustion problems using Cantera and I can't find references for the thermodynamic or transport properties for many of my chemical species. I'm looking for NASA-7 or NASA-9 curve-fits for the thermodynamics, although if there is another equation format that exists, I will make it work. And I also need properties for transport that Cantera calls "well depth", "diameter", and "rotational relaxation".

Specifically I am looking for: HClO4, HCl (transport information), ClO3, ClO2 (transport information), ClO (transport information), Cl2 (transport information), Cl (transport information), and ClOH.

So I suppose the real question is where can I find thermodynamic and transport properties for gaseous species with chlorine? Finding data on hydrocarbons and air is simple, and I found data on liquid refrigerants but nothing on gaseous chlorine species.

Note: I checked NIST and JANAF and neither had the information. I can find constant values, but running a very detailed reaction mechanism with calorically perfect equation of state and power or Sutherland law transport isn't worth the computational cost.

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  • $\begingroup$ Never heard of Cantera, but it looks nice! $\endgroup$ – CHM Nov 26 '12 at 1:22
  • $\begingroup$ It's an open source replacement for CHEMKIN. Can't argue with free! $\endgroup$ – tpg2114 Nov 26 '12 at 1:29
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I have a CHEMKIN files with HCL:

HCL                1   344.7       3.339     0.000     0.000     1.000  !(singh)

344.7 should be $\varepsilon/k$ in K and 3.339 should be $\sigma$ in Angstroms.

! Species: HCL              CAS Number: 7647-01-0
! Name:    Hydrogen Chloride
! Source:  SNLL fit to 1986 JANAF tables, 4/21/89
! H0(298K) =      -22.0600 (Kcal/mole),  S0(298K) =       44.6500 (cal/mole-K)
HCL                42189CL  1H   1          G   300.000  5000.000 1000.00      1
 2.75533500e+00 1.47358100e-03-4.97125400e-07 8.10865800e-11-5.07206300e-15    2
-1.19180600e+04 6.51511600e+00 3.33853400e+00 1.26820700e-03-3.66691700e-06    3
 4.70399200e-09-1.83601100e-12-1.21315100e+04 3.19355500e+00                   4

Also, Poling [1] has some data on HCl, Cl$_2$, ClNO. You could estimate the other properties using group contributions to define critical properties and then corresponding state principle methods (like Chung's [2]) to get your temperature/pressure dependencies. You can then make your own curvefit for your conditions of interest. Not as good as curvefits from experimental data but it should get you in the ballpark...

[1] B. E. Poling, J. M. Prausnitz, and J. P. O’Connell. The Properties of Gases and Liquids, Fifth Edition. McGraw-Hill, 2001.

[2] T. H. Chung, M. Ajlan, L. L. Lee, and K. E. Starling. Generalized multiparameter corresponding state correlation for polyatomic, polar fluid transport properties. 27:671–679, 1988.

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