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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Gas phase ion energetics data
Go To: Top, 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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 8.8 ± 0.15 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.76 | PI | Orlov, Ponomarev, et al., 1991 | LL |
| 8.63 | EI | Elder, Beynon, et al., 1976 | LLK |
| 9.0 | EI | Turk and Shapiro, 1972 | LLK |
| 8.98 ± 0.05 | EI | Natalis and Franklin, 1965 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H5+ | 15.46 ± 0.05 | ? | EI | Natalis and Franklin, 1965 | RDSH |
| C7H5O+ | 9.41 | OC6H5 | PI | Orlov, Ponomarev, et al., 1991 | LL |
| C7H5O+ | 9.62 | OC6H5 | EI | Elder, Beynon, et al., 1976 | LLK |
| C7H5O+ | 10.0 | OC6H5 | EI | Turk and Shapiro, 1972 | LLK |
| C7H5O+ | 10.01 ± 0.07 | C6H50 | EI | Natalis and Franklin, 1965 | RDSH |
Gas Chromatography
Go To: Top, 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 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, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Orlov, Ponomarev, et al., 1991
Orlov, V.M.; Ponomarev, D.A.; Misharev, A.D.; Takhistov, V.V.,
Photoionization mass spectrometry and the relative stabilities of aryloxy radicals,
J. Gen. Chem. USSR, 1991, 61, 2088. [all data]
Elder, Beynon, et al., 1976
Elder, J.F.; Beynon, J.H.; Cooks, R.G.,
The benzoyl ion. Thermochemistry and kinetic energy release,
Org. Mass Spectrom., 1976, 11, 415. [all data]
Turk and Shapiro, 1972
Turk, J.; Shapiro, R.H.,
Formation of benzoyl ions: A complicated cleavage reaction,
Org. Mass Spectrom., 1972, 6, 189. [all data]
Natalis and Franklin, 1965
Natalis, P.; Franklin, J.L.,
Ionization and dissociation of diphenyl and condensed ring aromatics by electron impact. II. Diphenylcarbonyls and ethers,
J. Phys. Chem., 1965, 69, 2943. [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, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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