Benzoic acid, 4-acetyl-, methyl ester
- Formula: C10H10O3
- Molecular weight: 178.1846
- IUPAC Standard InChI: InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
- IUPAC Standard InChIKey: QNTSFZXGLAHYLC-UHFFFAOYSA-N
- CAS Registry Number: 3609-53-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: 4-Acetylbenzoic acid, methyl; Methyl 4-acetylbenzoate
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Gas phase ion energetics 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: John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.963 ± 0.087 | IMRE | Mishima, Huh, et al., 1995 | ΔGea(343 K)=-23.1 kcal/mol. Reanchored to EA(PhNO2), Kebarle and Chowdhury, 1987. |
| 0.945 ± 0.087 | IMRE | Huh, Kang, et al., 1999 | ΔG(EA) 343K; anchored to ΔG value. Including anchor ΔS, EA is ca. 0.4 kcal/mol more bound. |
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, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1439. | Caviglioli, Valeria, et al., 2002 | 25. m/0.2 mm/0.3 μm, 40. C @ 0.2 min, 15. K/min, 250. C @ 5. min |
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.
Mishima, Huh, et al., 1995
Mishima, M.; Huh, C.; Lee, H.W.; Nakamura, H.; Fujio, M.; Tsuno, Y.,
Electron affinities of acetophenones and methyl benzoates. Varying resonance demand of aromatic radical anions,
Tetrahed. Lett., 1995, 36, 13, 2265, https://doi.org/10.1016/0040-4039(95)00267-G
. [all data]
Kebarle and Chowdhury, 1987
Kebarle, P.; Chowdhury, S.,
Electron affinities and electron transfer reactions,
Chem. Rev., 1987, 87, 513. [all data]
Huh, Kang, et al., 1999
Huh, C.; Kang, C.H.; Lee, H.W.; Nakamura, H.; Mishima, M.; Tsuno, Y.; Yamataka, H.,
Thermodynamic stabilities and resonance demand of aromatic radical anions in the gas phase,
Bull. Chem. Soc. Japan, 1999, 72, 5, 1083-1091, https://doi.org/10.1246/bcsj.72.1083
. [all data]
Caviglioli, Valeria, et al., 2002
Caviglioli, G.; Valeria, P.; Brunella, P.; Sergio, C.; Attilia, A.; Gaetano, B.,
Identification of degradation products of Ibuprofen arising from oxidative and thermal treatments,
J. Pharm. Biomed. Anal., 2002, 30, 3, 499-509, https://doi.org/10.1016/S0731-7085(02)00400-4
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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