Croatica Chemica Acta, Vol. 41 No. 4, 1969.
Original scientific paper
Thermodynamic Functions of 1,2,4-0xadiazole. Comparison with Related Molecules
B. Šoptrajanov
; Institute of Chemistry, University of Skopje, Skopje, Macedonia, Yugoslavia
Abstract
The usual therm6dynamic functions, namely the enthalpy
function (reduced enthalpy), (Ho - E ~ )/T, free energy function
(reduced free energy), - (G0 -E~ )/T, entropy, S 0 and heat
capacity, C ~ of 1,2,4-oxadiazole were ca lculated for one atmosphere
pressure and assuming ideal gaseous behavio ur throughout
the temperature range 298.16-1000° K. The rigid rotator -
harmonic oscillator approximation was used in combination with
published molecular and spectroscopic data. A slight modification
of the published vibrational assignment of the molecule is suggested
and the calculations were carried out using both sets of
fundamental frequencies. The results are compared with the v alues
obtained previously for the related molecules furan, isoxazo le,
oxazole, 1,2,5-oxadiazole and 1,3, 4-oxadiazole .
Keywords
Hrčak ID:
207940
URI
Publication date:
1.2.1970.
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