- Formula: C7H4N2O2
- Molecular weight: 148.1189
- IUPAC Standard InChI:
- Download the identifier in a file.
- IUPAC Standard InChIKey: RUSAWEHOGCWOPG-UHFFFAOYSA-N
- CAS Registry Number: 619-24-9
- Chemical structure:
This structure is also available as a 2d Mol file
- Other names: Benzonitrile, m-nitro-; m-Cyanonitrobenzene; m-Nitrobenzonitrile; 3-Cyanonitrobenzene; 3-Nitrobenzonitrile
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- Other data available:
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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
|subH°||22.2 ± 0.07||kcal/mol||ME||Roux, Jiménez, et al., 2003||Based on data from 306. - 324. K.|
Enthalpy of sublimation
|subH (kcal/mol)||Temperature (K)||Method||Reference||Comment|
|22.0 ± 0.07||316.||ME||Ribeiro da Silva, Santos, et al., 2003||Based on data from 306. - 324. K.|
Enthalpy of fusion
|fusH (kcal/mol)||Temperature (K)||Method||Reference|
|4.897||389.7||DSC||Jiménez, Roux, et al., 2002|
Reaction thermochemistry data
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
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.
+ = ( )
By formula: Br- + C7H4N2O2 = (Br- C7H4N2O2)
|rH°||20.5 ± 1.8||kcal/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B,M|
|rS°||22.||cal/mol*K||N/A||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
|rG°||11.1 ± 1.0||kcal/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B|
Free energy of reaction
|rG° (kcal/mol)||T (K)||Method||Reference||Comment|
|11.1||423.||PHPMS||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
+ = ( )
By formula: NO2- + C7H4N2O2 = (NO2- C7H4N2O2)
|rH°||20.0 ± 2.0||kcal/mol||TDAs||Grimsrud, Chowdhury, et al., 1986||gas phase; B,M|
|rS°||20.0||cal/mol*K||PHPMS||Grimsrud, Chowdhury, et al., 1986||gas phase; M|
|rG°||14.0 ± 2.0||kcal/mol||TDAs||Grimsrud, Chowdhury, et al., 1986||gas phase; B|
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Reaction thermochemistry data, References, Notes
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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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||Japan AIST/NIMC Database- Spectrum MS-NW-2622|
|NIST MS number||231368|
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Notes
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]
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]
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]
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References
- Symbols used in this document:
T Temperature fusH Enthalpy of fusion rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions rS° Entropy of reaction at standard conditions subH Enthalpy of sublimation subH° Enthalpy of sublimation at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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