Benzonitrile, 2-nitro-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Phase change data

Go To: Top, Reaction thermochemistry 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: William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Δsub21.1 ± 0.33kcal/molMERoux, Jiménez, et al., 2003Based on data from 297. - 311. K.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
21.0 ± 0.33304.MERoux, Jiménez, et al., 2003Based on data from 297. - 311. K.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference
3.757382.7DSCJiménez, Roux, et al., 2002

Reaction thermochemistry data

Go To: Top, Phase change 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 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, 2-nitro- = (Bromine anion • Benzonitrile, 2-nitro-)

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

Quantity Value Units Method Reference Comment
Δr20.9 ± 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
Δr11.5 ± 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
11.5423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

Mass spectrum (electron ionization)

Go To: Top, Phase change data, Reaction thermochemistry data, 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

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

Due to licensing restrictions, this spectrum cannot be downloaded.

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 Japan AIST/NIMC Database- Spectrum MS-NW-2251
NIST MS number 233343

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Phase change data, Reaction thermochemistry data, 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]


Notes

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