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Benzene, (nitromethyl)-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas7.34 ± 0.68kcal/molCcbPepekin, Lebedev, et al., 1969Reanalyzed by Cox and Pilcher, 1970, Original value = 7.9 ± 0.9 kcal/mol; Author's hf298_condensed=6.1±0.6

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-5.46 ± 0.61kcal/molCcbPepekin, Lebedev, et al., 1969Reanalyzed by Cox and Pilcher, 1970, Original value = -4.9 ± 0.6 kcal/mol; Author's hf298_condensed=6.1±0.6
Quantity Value Units Method Reference Comment
Deltacliquid-892.00 ± 0.60kcal/molCcbPepekin, Lebedev, et al., 1969Reanalyzed by Cox and Pilcher, 1970, Original value = -892.6 ± 0.6 kcal/mol; Author's hf298_condensed=6.1±0.6

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil499.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Deltavap12.8 ± 0.3kcal/molVPepekin, Lebedev, et al., 1969Author's hf298_condensed=6.1±0.6; ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.9378.AStephenson and Malanowski, 1987Based on data from 363. - 413. K.; AC

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

View reactions leading to C7H7NO2+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
0.650 ± 0.010ECDChen, Welk, et al., 1999 

Mass spectrum (electron ionization)

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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

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin T.A.BLAZER DU PONT, GIBBSTOWN, N.J., USA
NIST MS number 3486

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Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxanes1152.Zenkevich and Chupalov, 1996Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Pepekin, Lebedev, et al., 1969
Pepekin, V.I.; Lebedev, Yu.A.; Fainzil'berg, A.A.; Rozantsev, G.G.; Apin, A.Ya., Dissociation energy of the carbon-nitrogen bond in phenylnitromethane, Russ. J. Phys. Chem. (Engl. Transl.), 1969, 43, 1454-1455. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Chen, Welk, et al., 1999
Chen, E.C.M.; Welk, N.; Chen, E.S.; Wentworth, W.E., Electron affinity, gas-phase acidity, bond dissociation energy, and negative ion states of nitromethane, J. Phys. Chem. A, 1999, 103, 45, 9072-9079, https://doi.org/10.1021/jp990530l . [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References