Benzene, 1-methoxy-4-nitro-

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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 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
B - John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
0.91 ± 0.10IMREChowdhury and Kebarle, 1986ΔGea(423 K) = -20.3 kcal/mol; ΔSea (estimated) = -2.0 eu.; B
0.872 ± 0.087IMREHuh, Kang, et al., 1999ΔG(EA) 343K; anchored to ΔG value. Including anchor ΔS, EA is ca. 0.4 kcal/mol more bound.; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.79PEBehan, Johnstone, et al., 1976LLK
8.6 ± 0.1PEEgdell, Green, et al., 1975LLK
9.0 ± 0.1EIBrown, 1970RDSH
9.07PEKobayashi and Nagakura, 1975Vertical value; LLK
9.08 ± 0.01PEBernardi, Distefano, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H7O+11.6 ± 0.1NO2EIBrown, 1970RDSH
C7H7O2+10.0 ± 0.1NOEIBrown, 1970RDSH

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

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Column type Active phase I Reference Comment
CapillaryVF-5MS1414.Todua, 201130. m/0.25 mm/0.25 μm, He; Tstart: 60. C; Tend: 270. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryVF-5MS1424.3Tret'yakov, 200730. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5MS1463.Zouari, Zouari, et al., 201030. m/0.25 mm/0.25 μm, Helium, 50. C @ 1. min, 7. 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.

Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P., Electron affinities of di- and tetracyanoethylene and cyanobenzenes based on measurements of gas-phase electron transfer equilibria, J. Am. Chem. Soc., 1986, 108, 5453. [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]

Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W., An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes, Org. Mass Spectrom., 1976, 11, 207. [all data]

Egdell, Green, et al., 1975
Egdell, R.; Green, J.C.; Rao, C.N.R., Photoelectron spectra of substituted benzenes, Chem. Phys. Lett., 1975, 33, 600. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry. IX. Competing [M-NO2] and [M-NO] reactions in substituted nitrobenzenes. Approximate activation energies from ionization and appearance potentials, Org. Mass Spectrom., 1970, 4, 533. [all data]

Kobayashi and Nagakura, 1975
Kobayashi, T.; Nagakura, S., Photoelectron spectra of nitrophenols and nitroanisoles, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 421. [all data]

Bernardi, Distefano, et al., 1975
Bernardi, F.; Distefano, G.; Mangini, A.; Pignataro, S.; Spunta, G., Photoelectron spectra of substituted anisoles thioanisoles, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 457. [all data]

Todua, 2011
Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2011. [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Zouari, Zouari, et al., 2010
Zouari, S.; Zouari, N.; Fakhfakh, N.; Bougatel, A.; Ayadi, M.A.; Neffati, M., Chemical composition and biological activities of a new essential oil chemotype of Tunisian Artemisia herba alba Asso, J. Medicinal Plants Res., 2010, 4, 10, 871-880. [all data]


Notes

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