Isoxazole
- Formula: C3H3NO
- Molecular weight: 69.0620
- IUPAC Standard InChI: InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
- IUPAC Standard InChIKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
- CAS Registry Number: 288-14-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1-Oxa-2-azacyclopentadiene; Isooxazole
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 82.0 ± 0.6 | kJ/mol | Ccr | Steele, Chirico, et al., 1996 | |
| ΔfH°gas | 78.58 ± 0.54 | kJ/mol | Ccb | McCormick and Hamilton, 1978 | see McCormick, 1977 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 44.78 ± 0.56 | kJ/mol | Ccr | Steele, Chirico, et al., 1996 | ALS |
| ΔfH°liquid | 42.13 ± 0.54 | kJ/mol | Ccb | McCormick and Hamilton, 1978 | see McCormick, 1977; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -1654.05 ± 0.32 | kJ/mol | Ccr | Steele, Chirico, et al., 1996 | ALS |
| ΔcH°liquid | -1651.4 ± 0.50 | kJ/mol | Ccb | McCormick and Hamilton, 1978 | see McCormick, 1977; ALS |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 108.1 | 298.15 | Steele, Chirico, et al., 1993 | DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.; Tasker, I.R.,
Thermodynamic properties and ideal-gas enthalpies of formation for cyclohexene, phthalan (2,5-dihydrobenzo-3,4-furan), isoxazole, octylamine, dioctylamine, trioctylamine, phenyl isocyanate, and 1,4,5,6-tetrahydropyrimidine,
J. Chem. Eng. Data, 1996, 41, 1269-1284. [all data]
McCormick and Hamilton, 1978
McCormick, D.G.; Hamilton, W.S.,
The enthalpies of combustion and formation of oxazole and isoxazole,
J. Chem. Thermodyn., 1978, 10, 275-278. [all data]
McCormick, 1977
McCormick, D.G.,
The resonance energies of oxazole and isoxazole determined from the enthalpies of combustion and formation (Order No. 7801771),
Diss. Abstr. Int. B, 1977, 38, 4271. [all data]
Steele, Chirico, et al., 1993
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Tasker, I.R.,
Determination of ideal gas enthalpies of formation for key compounds the 1991 project results,
DIPPR Project, 1993, 871, NIPER-716. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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