Benzoic acid, anhydride
- Formula: C14H10O3
- Molecular weight: 226.2274
- IUPAC Standard InChIKey: CHIHQLCVLOXUJW-UHFFFAOYSA-N
- CAS Registry Number: 93-97-0
- 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: Benzoic anhydride; Benzoyl anhydride; Benzoyl benzoate
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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 | -76.3 ± 1.1 | kcal/mol | Ccb | Carson, Fine, et al., 1971 |
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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -99.3 ± 0.4 | kcal/mol | Ccb | Carson, Fine, et al., 1971 | |
ΔfH°solid | -103.0 ± 1.6 | kcal/mol | Ccb | Breitenbach and Derkosch, 1951 | Reanalyzed by Cox and Pilcher, 1970, Original value = -102.8 kcal/mol |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1559.0 ± 0.4 | kcal/mol | Ccb | Carson, Fine, et al., 1971 | Corresponding ΔfHºsolid = -99.3 kcal/mol (simple calculation by NIST; no Washburn corrections) |
ΔcH°solid | -1555.3 ± 1.6 | kcal/mol | Ccb | Breitenbach and Derkosch, 1951 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1555.2 kcal/mol; Corresponding ΔfHºsolid = -102.99 kcal/mol (simple calculation by NIST; no Washburn corrections) |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (NUJOL MULL); BECKMAN IR-7 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1340, 10% IN CS2 FOR 1340-400 CM-1); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 4000-1330 CM-1, 10% IN CS2 FOR 1330-600 CM-1); BECKMAN IR-7 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | E. White, NIST, Gaithersburg, MD, USA |
NIST MS number | 142772 |
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
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5MS | 1953.4 | Tret'yakov, 2007 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Carson, Fine, et al., 1971
Carson, A.S.; Fine, D.H.; Gray, P.; Laye, P.G.,
Standard enthalpies of formation of diphenyl oxalate and benzoic anhydride and some related bond dissociation energies,
J. Chem. Soc. B, 1971, 1611-1615. [all data]
Breitenbach and Derkosch, 1951
Breitenbach, J.W.; Derkosch, J.,
Verbrennungswarmen von peroxyden und verwandten verbindungen sowie von polystrolen,
Monatsh. Chem., 1951, 82, 177-179. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Tret'yakov, 2007
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
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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