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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase ion energetics data
Go To: Top, 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 |
References
Go To: Top, 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.
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]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.