Benzoxazole
- Formula: C7H5NO
- Molecular weight: 119.1207
- IUPAC Standard InChI: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
- IUPAC Standard InChIKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
- CAS Registry Number: 273-53-0
- 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-3-aza-1H-indene; 1-Oxa-3-azaindene; USAF ek-5017
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Gas phase thermochemistry data
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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 | 10.79 ± 0.12 | kcal/mol | Ccb | Steele, Chirico, et al., 1992 | DSC |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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°solid | -5.78 ± 0.25 | kcal/mol | Ccb | Steele, Chirico, et al., 1992 | DSC; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -823.37 ± 0.24 | kcal/mol | Ccb | Steele, Chirico, et al., 1992 | DSC; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 35.600 | cal/mol*K | N/A | Steele, Chirico, et al., 1992, 2 | crystaline, I phase; S(liq,298.15 K) = 203.91 J/mol*K. S value for the liquid at 298.15 K was calculated with graphically extrapolated data.; DH |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 33.841 | 298.15 | Steele, Chirico, et al., 1992, 2 | crystaline, I phase; T = 5 to 650 K. Cp(liq,298.15 K) = 178.50 J/mol*K. Cp value for the liquid at 298.15 K was calculated with graphically extrapolated data.; DH |
Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated by: Edward P. Hunter and Sharon G. Lias
View reactions leading to C7H5NO+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 213.1 | kcal/mol | N/A | Hunter and Lias, 1998 | |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 205.5 | kcal/mol | N/A | Hunter and Lias, 1998 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics 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., 1992
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.,
The thermodynamic properties of benzothiazole and benzoxazole,
J. Chem. Thermodyn., 1992, 24, 449-529. [all data]
Steele, Chirico, et al., 1992, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.,
The thermodynamic properties of benzothiazole and benzoxazole,
J. Chem. Thermodynam., 1992, 24, 499-529. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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