Estimation of Heat Capacity and Enthalpy [Shomate Equation]

It is an established method to calculate these thermo-chemistry data using polynomial equations. There are many polynomial coefficients published in literature depending on the equation adopted for regression. Of these, Shomate equation is one of the most used and most accurate one. Literature related to Shomate equations is published in Journal of the American Chemical Society. NIST JANAF Thermo-chemical Tables is the guide for the Shomate equations coefficients for various compounds. Coefficients may be accessed from the NIST Chemistry Web Book whose access to public is not restricted.

Coding Shomate equation in EXCEL VBA with a good database of compounds can help programming purposes. For many compounds regression is done piece wise and coefficients are published for a temperature range. This makes it a little difficult to implement for simpler instances. Nevertheless, it is worth to have a program based on this equation which can further be used to estimate thermo-chemical properties of mixtures.

Polynomial forms of Shomate equation to estimate isobaric specific heat capacity and specific enthalpy (NIST, 2008),

Cp,i Ai BiT CiT 2 DiT 3 Ei T 2

hi HT ,i H298.15,i BiT 2 CiT 3 DiT AiT Ei T Fi Hi 2 3 4
4

Tg 1000

Cp, i= Specific heat capacity of compound I at temperature T. (J/mole/K) HT, i = Specific Enthalpy of compound I at temperature T. (kJ/mole) Tg = Temperature (K)

Works Cited
NIST. (2008). Water. Retrieved March 13, 2011, from NISTChemistry Web Book: http://webbook.nist.gov/cgi/cbook.cgi?ID=C7732185&Units=SI&Mask=1#Thermo-Gas