JANAF Thermochemical Tables thermodynamic properties

References D. D. Wagman, et ah, The NBS Tables of Chemical Thermodynamic Properties, in J. Phys. Chem. Ref. Data, 11 2,1982 M. W. Chase, et ah, JANAF Thermochemical Tables, 3rd ed., American Chemical Society and the American Institute of Physics, 1986 (supplements to JANAF appear in J. Phys. Chem. Ref. Data) Thermodynamic Research Center, TRC Thermodynamic Tables, Texas A M University, College Station, Texas I. Barin and O. Knacke, Thermochemical Properties of Inorganic Substances, Springer-Verlag, Berlin, 1973 J. B. Pedley, R. D. Naylor, and S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed.. Chapman and Hall, London, 1986 V. Majer and V. Svoboda, Enthalpies of Vaporization of Organic Compounds, International Union of Pure and Applied Chemistry, Chemical Data Series No. 32, Blackwell, Oxford, 1985. 

We will now consider a practical example of calculating thermochemical properties for the species CH3. Actually a lot is known about the CH3 radical, and we choose it as example in order to compare the calculated results with experimental data. The NIST-JANAF Thermochemical Tables [62] are a standard source for experimental thermochemical data, as well as moments of inertia, vibrational frequencies, and the like. The NIST-JANAF Tables use the same basic approach outlined here to calculate the temperature dependence for their thermodynamic data, based on species vibrational frequencies and moments of inertia. 

L. V. Gurvich, I. V. Veits, et al., "Thermodynamic Properties of Individual Substances", Vol. 3, Nauka, Moscow, 1981. JANAF Thermochemical Tables (1983). 

Thermodynamic properties of the Si3N4 compound were also reassessed based on the JANAF thermochemical tables [61]. 

Selenium forms compounds with most elements of the Periodic Table. NEA-TDB selected data for a number of these elements are not available for use as auxiliary data in the evaluation of formation data and entropies of their selenium compounds from reaction data. It would not have been a realistic task for the selenium project to assess all non-selected auxiliary data needed according to the NEA-TDB Guidelines. Instead the information required was obtained from compilations of thermochemical data such as The NBS tables of chemical thermodynamic properties and JANAF thermochemical tables supplemented by Critical reviews of. .. published in chemical Journals. The review of the literature on selenium and its compounds has thus resulted in two thermochemical data sets. One set of data is in accord with the NEA-TDB Guidelines and compatible with the requirements for addition to the NEA-TDB Data Bank. The other set, obtained with non-TDB auxiliary data, does not fulfil the requirements of the Data Bank. These facts created a problem in the presentation of the results of the selenium project, which was solved by the... 

Rossini, F. D. Selected values of physical and thermodynamic properties of hydrocarbons and related compounds. Pitsburgh Carnegie Press 1953 JANAF thermochemical tables, Stull, D. R. (project director). Midland, Michigan Dow Chemical Company 1965... 

Thermodynamic properties from Chase, Jr., M.W. (1998) NIST-JANAF Thermochemical Tables, 4th ed.. Part I II. J. Phys. Chem. Reference Data, Monograph No. 9 published by Springer, Berlin Heidelberg New York. 

Thermodynamic properties of molecular species that are used in reactor design problems can be readily estimated from thermodynamic data tabulated in standard reference sources such as Perry s Handbook or the JANAF Tables. Thermochemical properties of molecular species not tabulated can usually be estimated using group contribution methods. Estimation of activation energies is, however, much more difficult due to the lack of reliable information on transition state structures, and the data required to cany out these calculations is not readily available. 

For many species, thermochemical properties (Gibbs energy and enthalpy of formation, heat capacity) can be found in the NIST Chemistry Webbook [5]. A good written source, especially for small molecules, is the JANAF Tables [30]. The NBS Tables of Chemical Thermodynamic Properties... 

Metallurgical, materials, ceramic and chemical engineers worldwide will welcome this new compilation of thermochemical data by Professor Barin. Here they will find the most comprehensive tables yet available for the thermodynamic properties of pure substances as a function of temperature at 100° intervals. Almost twenty-four hundred substances are included - the elements, and compounds of two, three, and four elements. The vast majority of substances are inorganic, but Dr. Barin has included a generous selection of the more common hydrocarbons, carbohydrates, and a few chlorinated hydrocarbons. The format of the tables conforms to that of the JANAF tables, and SI units are employed. 

In 1963, McBride et al. published the Thermodynamic Properties to 6000K for 210 Substances Involving the First 18 Elements, NASA Report SP-3001 [15]. This publication revealed for the first time to the public world the methods of calculating thermochemical data for monoatomic, diatomic, and polyatomic species. At that time, JANAF tables were accessible to only a very restricted number of people. The NASA... 

The NASA polynomials are usually fitted in the temperature range 300 to 5000 K. The reason for choosing this range is practical. Combustion calculations require thermodynamic and thermochemical properties between room temperature and 3000 or (for special fuels or detonations) 4000 K. In the course of automatic calculations, as well as in some exotic conditions such as spaceship reentry, knowledge of properties to 6000 K is required. Thus, the polynomials discussed here follow the bulk of existing tables (such as JANAF and TSIV as discussed later) by being fit in the range 300-5000 K. Extrapolation to 6000 K is easily done with little error. Extrapolation below 300 K, seldom needed in combustion research, is less accurate. In some cases the polynomials were fit up to 3000 K only. 

---