Which correlations could be recommended for estimating its Tc, Pc and Ideal gas heat capacity?
Have you used property estimation package of Aspen Properties or Aspen hysys? By importing Formula, molecular structure, density, boiling point, and melting point some other properties can be estimated.
Dear Professor Sadighi , Thank you a lot for your replay. Unfortunately I have access just to DIPPR and Jaw's databases. However I think this compound is absent also in TRC
Ilya
I would use some group contribution methods for estimating Tc, Pc, and heat capacity, such as the Lydersen method for Tc, Pc and Vc, and an appropriate group contribution method for the heat capacity.
Dear Dr. Krzysztoforski, thank you a lot for this suggestion. Could you recommend the recent references explaining these methods? I find in literature dozens of references, it is hard do decide which GC method is considered as the most reliable
Please find below a book chapter summarising various group contribution methods:
http://cdn.intechopen.com/pdfs-wm/39510.pdf
I would advise to look for methods, which:
-are validated for a broad range of compound types and/or
-are validated for your compound type (aliphatic-aromatic ethers)
If you are able to find measured Tc, Pc values for homologues of your ether (reference compounds), you can select some of the methods from the literature and calculate the Tc, Pc for these reference compounds in order to find the most accurate method for this type of organic compounds.
What kind of data do you need?
There are Tboil and pressure in NIST
http://webbook.nist.gov/cgi/cbook.cgi?ID=C1126790&Units=SI&Mask=4#Thermo-Phase
There are some density data in Reaxys
https://www.reaxys.com/reaxys/
Check availability of the data with DDB databank
http://ddbonline.ddbst.com/DDBSearch/onlineddboverview.exe
As for the estimation methods, accuracy of them can vary depending on the class of the chemical. The recent methods for variety of the classes
Nannoolal doi:10.1016/j.fluid.2006.11.014
or Marrero-Gani doi:10.1016/S0378-3812(01)00431-9
or mine :)
http://ogst.ifpenergiesnouvelles.fr/articles/ogst/abs/2013/02/ogst120085/ogst120085.html
Dear Dr. Krzysztoforski, thank you a lot again. The idea of implementing the methods for the homologues is very interesting, although time consuming. I will try it!
Dear Dr. Zaitseva, thank you a lot too! First of all I need the critical temperature and pressure. After that I need the ideal gas heat capacities. Amazingly, that this this is one of the most intensively investigated compounds (densities, sound velocities, viscosites, etc) up to 8000 atm and 473 K. The data have appeared in a Soviet dissertation available online:
http://www.dissforall.com/_catalog/physicomathematical/_science/24/193462.html
Nevertheless these data are probably unknown in the West, including DDB. Anyways, the compound is absent in the databanks such DIPPR, TRC and Yaw's. Unfortunately, I have no acess to NIST
Thank you in advance
Ilya
There are no heat capacity data in the databases that I can access.
Tc and Pc can be calculated in 30 minutes with the Nannoolal or the Marrero-Gani methods, as a sum of group contributions of your chemical.
I can not share the NIST information publicly with you, but there are only vapor pressure correlation and enthalpy of vaporization there. The data are based on book and articles:
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987. [doi:10.1007/978-94-009-3173-2]
Dreisbach, R.R.; Shrader, S.A., Vapor Pressure--Temperature Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2879-2880. [doi:10.1021/ie50480a054]
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972.
Most of the universities have mutual agreements to provide papers from their libraries to others. Just ask your librarian how to get the russian dissertation.
Good luck!
Dear Dr. Zaitseva, thank you a lot. I have already downloaded the dissertation, it was a metter of 5 US$. It is good to know that NIST has no Tc and Pc for this compound.
Ilya
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