- Formula: C7H7NO2
- Molecular weight: 137.1360
- IUPAC Standard InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N
- CAS Registry Number: 88-72-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Toluene, o-nitro-; o-Methylnitrobenzene; o-Nitrotoluene; ONT; 1-Methyl-2-Nitrobenzene; 2-Methyl-1-nitrobenzene; 2-Methylnitrobenzene; 2-Nitrotoluene; NSC 9577
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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
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+ = ( )
By formula: Br- + C7H7NO2 = (Br- C7H7NO2)
|rH°||64.9 ± 7.5||kJ/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B,M|
|rS°||92.||J/mol*K||N/A||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
|rG°||26. ± 4.2||kJ/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B|
Free energy of reaction
|rG° (kJ/mol)||T (K)||Method||Reference||Comment|
|26.||423.||PHPMS||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
C7H6NO2- + =
By formula: C7H6NO2- + H+ = C7H7NO2
|rH°||1490. ± 8.8||kJ/mol||G+TS||Taft, 1987||gas phase; value altered from reference due to change in acidity scale; B|
|rG°||1459. ± 8.4||kJ/mol||IMRE||Taft, 1987||gas phase; value altered from reference due to change in acidity scale; B|
Go To: Top, Reaction thermochemistry data, Notes
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]
Taft, R.W., The Nature and Analysis of Substitutent Electronic Effects, Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [all data]
Go To: Top, Reaction thermochemistry data, References
- Symbols used in this document:
T Temperature rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions rS° Entropy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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