Benzoic acid, 3-fluoro-
- Formula: C7H5FO2
- Molecular weight: 140.1118
- IUPAC Standard InChIKey: MXNBDFWNYRNIBH-UHFFFAOYSA-N
- CAS Registry Number: 455-38-9
- 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: Benzoic acid, m-fluoro-; m-Fluorobenzoic acid; 3-Fluorobenzoic acid; meta-Fluorobenzoic acid
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, IR Spectrum, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -139.14 ± 0.30 | kcal/mol | Ccr | Good, Scott, et al., 1956 | Corrected for CODATA value of ΔfH |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -732.81 ± 0.20 | kcal/mol | Ccr | Good, Scott, et al., 1956 | Corrected for CODATA value of ΔfH |
ΔcH°solid | -737.55 | kcal/mol | Ccb | Swarts, 1919 | Not corrected for CODATA value of ΔfH |
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 |
---|---|---|---|---|---|
ΔsubH° | 22.4 ± 0.1 | kcal/mol | N/A | Monte and Hillesheim, 2000 |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
22.3 ± 0.1 | 310. | ME | Monte and Hillesheim, 2000 | Based on data from 303. to 317. K. |
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 by: John E. Bartmess
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
C7H4FO2- + =
By formula: C7H4FO2- + H+ = C7H5FO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 336.1 ± 2.1 | kcal/mol | G+TS | Kebarle and McMahon, 1977 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 329.1 ± 2.0 | kcal/mol | IMRE | Kebarle and McMahon, 1977 | gas phase |
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: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | COPYRIGHT (C) 1988 by COBLENTZ SOCIETY INC. Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | DOW CHEMICAL COMPANY |
Source reference | COBLENTZ NO. 08614 |
Date | 1965/10/27 |
Name(s) | 3-fluorobenzoic acid |
State | SOLID (SPLIT MULL), FLUOROLUBE FOR 3800-1330 CM-1, NUJOL FOR 1330-460 CM-1 SPECTRAL CONTAMINATION DUE TO OIL AROUND 720 CM-1 |
Instrument | DOW KBr FOREPRISM-GRATING |
Instrument parameters | BLAZED AT 3.5, 12.0, 20.0 MICRON AND CHANGED AT 5.0, 7.5, 14.9 MICRON |
Resolution | 2 |
Sampling procedure | TRANSMISSION |
Data processing | DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY |
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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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-9229 |
NIST MS number | 227814 |
References
Go To: Top, Condensed phase thermochemistry data, 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.
Good, Scott, et al., 1956
Good, W.D.; Scott, D.W.; Waddington, G.,
Combustion calorimetry of organic fluorine compounds by a rotating-bomb method,
J. Phys. Chem., 1956, 60, 1080-1089. [all data]
Swarts, 1919
Swarts, F.,
Etudes thermochimiques sur les combinaisons organiques fluorees,
J. Chim. Phys., 1919, 17, 3-70. [all data]
Monte and Hillesheim, 2000
Monte, Manuel J.S.; Hillesheim, Dorothea M.,
Thermodynamic study on the sublimation of the three iodobenzoic acids and of 2-fluoro- and 3-fluorobenzoic acids,
The Journal of Chemical Thermodynamics, 2000, 32, 12, 1727-1735, https://doi.org/10.1006/jcht.2000.0705
. [all data]
Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B.,
Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria,
J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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