Benzene, (nitromethyl)-

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Gas phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas7.34 ± 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

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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfliquid-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
Δcliquid-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
Δvap12.8 ± 0.3kcal/molVPepekin, Lebedev, et al., 1969Author's hf298_condensed=6.1±0.6; ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
12.9378.AStephenson and Malanowski, 1987Based on data from 363. to 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 

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, 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.

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]


Notes

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