Benzoic acid, phenyl ester
- Formula: C13H10O2
- Molecular weight: 198.2173
- IUPAC Standard InChI: InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
- IUPAC Standard InChIKey: FCJSHPDYVMKCHI-UHFFFAOYSA-N
- CAS Registry Number: 93-99-2
- 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: Phenyl benzoate
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Condensed phase thermochemistry data
Go To: Top, IR Spectrum, 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°solid | -57.7 ± 0.5 | kcal/mol | Ccb | Carson, Fine, et al., 1971 | see Adams, Fine, et al., 1967 |
| ΔfH°solid | -57.6 ± 0.6 | kcal/mol | Ccb | Kiparisova and Rabinovich, 1971 | |
| ΔfH°solid | -57.0 ± 3.5 | kcal/mol | Ccb | Fine and Gray, 1967 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -1506.7 ± 0.6 | kcal/mol | Ccb | Kiparisova and Rabinovich, 1971 | Corresponding ΔfHºsolid = -57.5 kcal/mol (simple calculation by NIST; no Washburn corrections) |
| ΔcH°solid | -1507.8 ± 3.5 | kcal/mol | Ccb | Fine and Gray, 1967 | Corresponding ΔfHºsolid = -56.4 kcal/mol (simple calculation by NIST; no Washburn corrections) |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
- 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
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 2514. | Adamiec, Rossner, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Ultra-1 | 1604. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
References
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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]
Adams, Fine, et al., 1967
Adams, G.P.; Fine, D.H.; Gray, P.; Laye, P.G.,
Heat of formation of phenyl benzoate and related bond dissociation energies,
J. Chem. Soc. B, 1967, 720-722. [all data]
Kiparisova and Rabinovich, 1971
Kiparisova, E.G.; Rabinovich, I.B.,
Thermochemistry of a series of acyl peroxides,
Dokl. Phys. Chem. (Engl. Transl.), 1971, 199, 675-677, In original 1075. [all data]
Fine and Gray, 1967
Fine, D.H.; Gray, P.,
Explosive decomposition of solid benzoyl peroxide,
Combust. Flame, 1967, 11, 71-78. [all data]
Adamiec, Rossner, et al., 2001
Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J.,
Minor Strecker degradation products of phenylalanine and phenylglycine,
Eur. Food Res. Technol., 2001, 212, 2, 135-140, https://doi.org/10.1007/s002170000234
. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid 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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