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
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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 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 |
Phase change 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 455.7 | K | N/A | Weast and Grasselli, 1989 | BS |
| Tboil | 456. | K | N/A | American Tokyo Kasei, 1988 | BS |
| Tboil | 456. | K | N/A | Buckingham and Donaghy, 1982 | BS |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 304. | K | N/A | Buckingham and Donaghy, 1982 | BS |
| Quantity | Value | Units | Method | Reference | Comment |
| Ttriple | 302.500 | K | N/A | Steele, Chirico, et al., 1992, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.003 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 16.6 ± 0.1 | kcal/mol | C | Sabbah and Hevia, 1998 | AC |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 12.2 | 320. | EB | Steele, Chirico, et al., 1992, 2 | AC |
| 11.6 | 360. | EB | Steele, Chirico, et al., 1992, 2 | AC |
| 11.0 | 400. | EB | Steele, Chirico, et al., 1992, 2 | AC |
| 10.4 | 440. | EB | Steele, Chirico, et al., 1992, 2 | AC |
| 9.73 | 480. | EB | Steele, Chirico, et al., 1992, 2 | AC |
Enthalpy of fusion
| ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 4.011 | 302.5 | Domalski and Hearing, 1996 | AC |
Enthalpy of phase transition
| ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 0.004372 | 247.0 | crystaline, II | crystaline, I | Steele, Chirico, et al., 1992, 2 | DH |
| 4.0115 | 302.505 | crystaline, I | liquid | Steele, Chirico, et al., 1992, 2 | DH |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1067. | Chen and Ho, 1999 | 60. m/0.32 mm/1. μm, He, 2. K/min; Tstart: 40. C; Tend: 260. C |
| Capillary | DB-1 | 1067. | Chen and Ho, 1998 | 60. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 260. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1733. | Liardon and Ledermann, 1980 | H2, 2. K/min; Column length: 39. m; Column diameter: 0.30 mm; Tstart: 60. C; Tend: 220. C |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, 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]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
American Tokyo Kasei, 1988
American Tokyo Kasei,
TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]
Sabbah and Hevia, 1998
Sabbah, R.; Hevia, R.,
Energetique des liaisons intermoleculaires dans les molecules de benzoxazole et de benzothiazole,
Thermochim. Acta, 1998, 313, 131-136. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Chen and Ho, 1999
Chen, J.; Ho, C.-T.,
Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems,
J. Agric. Food Chem., 1999, 47, 2, 643-647, https://doi.org/10.1021/jf980771a
. [all data]
Chen and Ho, 1998
Chen, J.; Ho, C.-T.,
Volatile compounds generated in serine-monosaccharide model systems,
J. Agric. Food Chem., 1998, 46, 4, 1518-1522, https://doi.org/10.1021/jf970934f
. [all data]
Liardon and Ledermann, 1980
Liardon, R.; Ledermann, S.,
volatile components of fermented soya hydrolysate. II. Composition of basic fraction,
Z. Lebensm. Unters. Forsch., 1980, 170, 3, 208-213, https://doi.org/10.1007/BF01042542
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, 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) Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition 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 ΔfusH Enthalpy of fusion ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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