Benzonitrile, 3-nitro-

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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 by: William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Δsub92.8 ± 0.3kJ/molMERoux, Jiménez, et al., 2003Based on data from 306. to 324. K.

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
92.2 ± 0.3316.MERibeiro da Silva, Santos, et al., 2003Based on data from 306. to 324. K.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference
20.49389.7DSCJiménez, Roux, et al., 2002

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
Proton affinity (review)781.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity750.7kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.57 ± 0.10TDEqChowdhury, Heinis, et al., 1986ΔGea(423 K) = -34.8 kcal/mol; ΔSea = -3.2 eu.; B
1.574 ± 0.048IMREFukuda and McIver, 1985ΔGea(355 K) = -35.2 kcal/mol; ΔSea =-3.2, est. from data in Chowdhury, Heinis, et al., 1986; B
<1.770 ± 0.050PDMock and Grimsrud, 1989B

Ionization energy determinations

IE (eV) Method Reference Comment
10.57 ± 0.04EIBuchs, 1970RDSH
10.3 ± 0.1EIBrown, 1970RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H4N+12.3 ± 0.1NO2EIBrown, 1970RDSH
C7H4NO+10.5 ± 0.1NOEIBrown, 1970RDSH

References

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

Roux, Jiménez, et al., 2003
Roux, Maria Victoria; Jiménez, Pilar; Dávalos, Juan Z.; Temprado, Manuel; Liebman, Joel F., Destabilization in the isomeric nitrobenzonitriles: an experimental thermochemical study, The Journal of Chemical Thermodynamics, 2003, 35, 5, 803-811, https://doi.org/10.1016/S0021-9614(03)00017-X . [all data]

Ribeiro da Silva, Santos, et al., 2003
Ribeiro da Silva, Maria D.M.C.; Santos, Luis M.N.B.F.; Silva, Ana L.R.; Fernandes, Óscar; Acree, W.E., Energetics of 6-methoxyquinoline and 6-methoxyquinoline N-oxide: the dissociation enthalpy of the (N--O) bond, The Journal of Chemical Thermodynamics, 2003, 35, 7, 1093-1100, https://doi.org/10.1016/S0021-9614(03)00052-1 . [all data]

Jiménez, Roux, et al., 2002
Jiménez, Pilar; Roux, Maria Victoria; Dávalos, Juán Z.; Temprado, Manuel, Heat capacities and enthalpies of transitions of three nitrobenzonitriles, Thermochimica Acta, 2002, 394, 1-2, 25-29, https://doi.org/10.1016/S0040-6031(02)00234-4 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P., Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-, J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037 . [all data]

Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr., Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN], J. Am. Chem. Soc., 1985, 107, 2291. [all data]

Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P., Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure, J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020 . [all data]

Buchs, 1970
Buchs, A., Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues, Helv. Chim. Acta, 1970, 53, 2026. [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]


Notes

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