Benz[a]anthracene, 6-methyl-
- Formula: C19H14
- Molecular weight: 242.3145
- IUPAC Standard InChI: InChI=1S/C19H14/c1-13-10-16-8-4-5-9-17(16)19-12-15-7-3-2-6-14(15)11-18(13)19/h2-12H,1H3
- IUPAC Standard InChIKey: WOIBRJNTTODOPT-UHFFFAOYSA-N
- CAS Registry Number: 316-14-3
- 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: 6-Methylbenz[a]anthracene
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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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.33 ± 0.03 | PE | Akiyama, Harvey, et al., 1981 | LLK |
| 7.41 | CTS | Birks and Stifkin, 1961 | RDSH |
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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1 | 2591.7 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-52 | 417.57 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Lee's RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 417.63 | Wang, Li, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 6C/min => 258C => 2C/min => 300C(4min) |
| Capillary | HP-5MS | 417.56 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5MS | 417.57 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5MS | 417.63 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5 MS | 417.3 | Brack and Schirmer, 2003 | 30. m/0.25 mm/0.25 μm, Helium; Program: 70 0C 7 0C/min -> 280 0C (2 min) 7 0C/min -> 300 0C (2 min) |
| Capillary | SE-52 | 417.57 | Shlyakhov, 1984 | Program: not specified |
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.
Akiyama, Harvey, et al., 1981
Akiyama, I.; Harvey, R.G.; LeBreton, P.R.,
Ultraviolet photoelectron studies of methyl-substituted benz[a]anthracenes,
J. Am. Chem. Soc., 1981, 103, 6330. [all data]
Birks and Stifkin, 1961
Birks, J.B.; Stifkin, M.A.,
π-Electronic excitation and ionization energies of condensed ring aromatic hydrocarbons,
Nature, 1961, 191, 761. [all data]
Zhang, Shen, et al., 2000
Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H.,
Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry,
Chin. J. Chromatogr., 2000, 18, 3, 241-246. [all data]
Lee, Vassilaros, et al., 1979
Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M.,
Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons,
Anal. Chem., 1979, 51, 6, 768-773, https://doi.org/10.1021/ac50042a043
. [all data]
Wang, Li, et al., 2007
Wang, Z.; Li, K.; Lambert, P.; Yang, C.,
Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products,
J. Chromatogr. A, 2007, 1139, 1, 14-26, https://doi.org/10.1016/j.chroma.2006.10.085
. [all data]
Wang, Li, et al., 2007, 2
Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P.,
Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs
in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85. [all data]
Brack and Schirmer, 2003
Brack, W.; Schirmer, K.,
Effect-directed identification of oxygen and sulfur heterocycles as major polycyclic aromatic cytochrome P4501A-inducers in a contaminated sedimet,
Environ. Sci. Technol., 2003, 37, 14, 3062-3070, https://doi.org/10.1021/es020248j
. [all data]
Shlyakhov, 1984
Shlyakhov, A.F.,
Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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