Benzene, 1-fluoro-3-nitro-
- Formula: C6H4FNO2
- Molecular weight: 141.0999
- IUPAC Standard InChI: InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- IUPAC Standard InChIKey: WMASLRCNNKMRFP-UHFFFAOYSA-N
- CAS Registry Number: 402-67-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: m-Fluoronitrobenzene; m-Nitrofluorobenzene; 1-Fluoro-3-nitrobenzene; 3-Fluoronitrobenzene
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Condensed phase thermochemistry data
Go To: Top, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°liquid | -2955.4 | kJ/mol | Ccb | Swarts, 1919 | Not corrected for CODATA value of ΔfH |
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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Individual Reactions
+
= (
•
)
By formula: Br- + C6H4FNO2 = (Br- • C6H4FNO2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 72.4 ± 7.5 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K, ΔSaff taken as that of mCF3-nitrobenzene..Br-; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 92. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 33. ± 4.2 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K, ΔSaff taken as that of mCF3-nitrobenzene..Br-; B |
Free energy of reaction
| ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 33. | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
+
= (
•
)
By formula: Cl- + C6H4FNO2 = (Cl- • C6H4FNO2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 78.2 ± 4.2 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 88.7 | J/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 51.5 ± 6.7 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: F6S- + C6H4FNO2 = (F6S- • C6H4FNO2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 65.7 ± 4.2 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 33. ± 6.7 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: F6S- + C6H4FNO2 = (F6S- • C6H4FNO2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 65.7 | kJ/mol | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 109. | J/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Swarts, 1919
Swarts, F.,
Etudes thermochimiques sur les combinaisons organiques fluorees,
J. Chim. Phys., 1919, 17, 3-70. [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]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
T Temperature ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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