Benzene, 1-fluoro-2-methyl-
- Formula: C7H7F
- Molecular weight: 110.1289
- IUPAC Standard InChIKey: MMZYCBHLNZVROM-UHFFFAOYSA-N
- CAS Registry Number: 95-52-3
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Toluene, o-fluoro-; o-Fluorotoluene; 1-Fluoro-2-methylbenzene; 2-Fluorotoluene; ortho-Fluorotoluene; 1-Methyl-2-fluorobenzene; UN 2388; Toluene, 2-fluoro
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Condensed phase 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔcH°liquid | -3779. | kJ/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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 387. | K | N/A | PCR Inc., 1990 | BS |
Tboil | 387.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
303.2 | 0.035 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
42.0 | 263. | N/A | Dykyj, Svoboda, et al., 1999 | Based on data from 248. to 388. K.; AC |
31.5 | 465. | N/A | Dykyj, Svoboda, et al., 1999 | Based on data from 452. to 531. K.; AC |
38.7 | 310. | A | Stephenson and Malanowski, 1987 | Based on data from 295. to 388. K. See also Potter and Saylor, 1951.; AC |
32.3 | 468. | N/A | Mousa, 1984 | Based on data from 453. to 530. K.; AC |
38.0 | 323. | N/A | Mozhginskay and Kolysko, 1974 | Based on data from 308. to 348. K. See also Boublik, Fried, et al., 1984.; AC |
40.5 | 264. | N/A | Stull, 1947 | Based on data from 248. to 387. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
249.0 to 387. | 4.26161 | 1457.699 | -44.628 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.800 | 210.65 | N/A | Meva'a and Lichanot, 1990 | DH |
9.8 | 210.7 | N/A | Domalski and Hearing, 1996 | AC |
9.8 | 204. | DSC | Ahmed and Eades, 1972 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
46.0 | 210.65 | Meva'a and Lichanot, 1990 | DH |
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
C7H6F- + =
By formula: C7H6F- + H+ = C7H7F
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1571. ± 13. | kJ/mol | D-EA | Kim, Wenthold, et al., 1999 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1541. ± 13. | kJ/mol | H-TS | Kim, Wenthold, et al., 1999 | gas phase |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, 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
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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-6411 |
NIST MS number | 231428 |
References
Go To: Top, Condensed phase thermochemistry data, 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.
Swarts, 1919
Swarts, F.,
Etudes thermochimiques sur les combinaisons organiques fluorees,
J. Chim. Phys., 1919, 17, 3-70. [all data]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R.,
Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Potter and Saylor, 1951
Potter, John C.; Saylor, John H.,
The Vapor Pressures and Freezing Points of Some Organic Fluorine Compounds 1,2,
J. Am. Chem. Soc., 1951, 73, 1, 90-91, https://doi.org/10.1021/ja01145a032
. [all data]
Mousa, 1984
Mousa, A.H.N.,
The vapour pressures and saturated vapour volumes of O-fluorotoluene in the temperature range 450--530 K,
Journal of Fluorine Chemistry, 1984, 25, 2, 165-168, https://doi.org/10.1016/S0022-1139(00)80946-X
. [all data]
Mozhginskay and Kolysko, 1974
Mozhginskay, L.V.; Kolysko, L.E.,
Zh. Fiz. Khim., 1974, 48, 1506. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Meva'a and Lichanot, 1990
Meva'a, L.M.; Lichanot, A.,
Proprietes thermodynamiques en phase condensee des ortho, meta et para fluorotoluene, cresol et toluidine,
Thermochim. Acta, 1990, 158, 335-345. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Ahmed and Eades, 1972
Ahmed, A.M.I.; Eades, R.G.,
Proton magnetic relaxation in toluene and some derivatives,
J. Chem. Soc., Faraday Trans. 2, 1972, 68, 1623, https://doi.org/10.1039/f29726801623
. [all data]
Kim, Wenthold, et al., 1999
Kim, J.B.; Wenthold, P.G.; Lineberger, W.C.,
Ultraviolet photoelectron spectroscopy of o-, m-, and p-halobenzyl anions,
J. Phys. Chem. A, 1999, 103, 50, 10833-10841, https://doi.org/10.1021/jp992817o
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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