Benzonitrile, 4-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
Δsub21.8 ± 0.31kcal/molMERoux, Jiménez, et al., 2003Based on data from 305. - 322. K.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
21.6 ± 0.31313.MERoux, Jiménez, et al., 2003Based on data from 305. - 322. K.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference
4.238420.6DSCJiménez, Roux, et al., 2002

Reaction 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Bromine anion + Benzonitrile, 4-nitro- = (Bromine anion • Benzonitrile, 4-nitro-)

By formula: Br- + C7H4N2O2 = (Br- • C7H4N2O2)

Quantity Value Units Method Reference Comment
Δr18.6 ± 1.8kcal/molIMREPaul and Kebarle, 1991gas phase; ΔGaff at 423 K, ΔSaff taken as that of mCF3-nitrobenzene..Br-; B,M
Quantity Value Units Method Reference Comment
Δr22.cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr9.2 ± 1.0kcal/molIMREPaul and Kebarle, 1991gas phase; ΔGaff at 423 K, ΔSaff taken as that of mCF3-nitrobenzene..Br-; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.2423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

Chlorine anion + Benzonitrile, 4-nitro- = (Chlorine anion • Benzonitrile, 4-nitro-)

By formula: Cl- + C7H4N2O2 = (Cl- • C7H4N2O2)

Quantity Value Units Method Reference Comment
Δr20.0 ± 1.0kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr20.0cal/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr14.0 ± 1.6kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B

Nitrogen oxide anion + Benzonitrile, 4-nitro- = (Nitrogen oxide anion • Benzonitrile, 4-nitro-)

By formula: NO2- + C7H4N2O2 = (NO2- • C7H4N2O2)

Quantity Value Units Method Reference Comment
Δr18.8 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr21.5cal/mol*KPHPMSGrimsrud, Chowdhury, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr12.4 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase; B

IR Spectrum

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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

Gas Phase Spectrum

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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 292006

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References

Go To: Top, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Notes

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]

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]

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]

Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P., Role of Binding Energies in A-.B and A.B- Complexes in the Kinetics of Gas Phase Electron Transfer Reactions:A- + B = A + B- Involving Perfluoro Compounds: SF6, C6F11CF3, J. Chem. Phys., 1986, 85, 9, 4989, https://doi.org/10.1063/1.451687 . [all data]

Grimsrud, Chowdhury, et al., 1986
Grimsrud, E.P.; Chowdhury, S.; Kebarle, P., Gas Phase Reactions of NO2- with Nitrobenzenes and Quinones. Electron Transfer, Clusters, and Formation of Phenoxide and Quinoxide Negative Ions. Use of NO2 as a NICI Reagent Gas., Int. J. Mass Spectrom. Ion Proc., 1986, 68, 1-2, 57, https://doi.org/10.1016/0168-1176(86)87068-9 . [all data]


Notes

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