Benzene, 1-chloro-4-fluoro-
- Formula: C6H4ClF
- Molecular weight: 130.547
- IUPAC Standard InChIKey: RJCGZNCCVKIBHO-UHFFFAOYSA-N
- CAS Registry Number: 352-33-0
- 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: p-Chlorofluorobenzene; p-Fluorochlorobenzene; 1-Chloro-4-fluorobenzene; 1-Fluoro-4-chlorobenzene; 1,4-Fluorochlorobenzene; 4-Chlorofluorobenzene
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Phase change data
Go To: Top, Gas phase ion energetics data, IR Spectrum, References, Notes
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 402.7 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 402. to 403. | K | N/A | PCR Inc., 1990 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 17.17 ± 0.050 | kcal/mol | DM | Oonk, van Genderen, et al., 2000 | AC |
ΔsubH° | 17.2 ± 0.1 | kcal/mol | ME,TE,DM | Oonk, van der Linde, et al., 1998 | Based on data from 259. to 320. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
13.5 | 348. | A | Stephenson and Malanowski, 1987 | Based on data from 333. to 500. K.; AC |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
14.6 ± 0.1 | 303. to 323. | Ewald, 1953 | See also Jones, 1960.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.32 | 245. | Cerioni, Pérez, et al., 2004 | AC |
3.85 | 326.7 | Cees van Miltenburg, Oonk, et al., 2000 | AC |
Gas phase ion energetics data
Go To: Top, Phase change data, IR Spectrum, References, Notes
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.08 ± 0.02 | PE | Mohraz, Maier, et al., 1980 | LLK |
9.011 ± 0.008 | EQ | Lias and Ausloos, 1978 | LLK |
9.05 | PE | Gounelle, Jullien, et al., 1975 | Vertical value; LLK |
9.26 | PE | Baker, May, et al., 1968 | Vertical value; RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H3+ | 16.81 | ? | EI | Momigny and Wirtz-Cordier, 1962 | RDSH |
C6H4F+ | 13.3 ± 0.1 | Cl | EI | Brown, 1970 | RDSH |
IR Spectrum
Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
Oonk, van Genderen, et al., 2000
Oonk, Harry A.J.; van Genderen, Aad C.G.; Blok, Jacobus G.; van der Linde, Peter R.,
Vapour pressures of crystalline and liquid 1,4-dibromo- and 1,4-dichlorobenzene; lattice energies of 1,4-dihalobenzenes,
Phys. Chem. Chem. Phys., 2000, 2, 24, 5614-5618, https://doi.org/10.1039/b005324o
. [all data]
Oonk, van der Linde, et al., 1998
Oonk, Harry A.J.; van der Linde, Peter R.; Huinink, Jan; Blok, Jacobus G.,
Representation and assessment of vapour pressure data; a novel approach applied to crystalline 1-bromo-4-chlorobenzene, 1-chloro-4-iodobenzene, and 1-bromo-4-iodobenzene,
The Journal of Chemical Thermodynamics, 1998, 30, 7, 897-907, https://doi.org/10.1006/jcht.1998.0356
. [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]
Ewald, 1953
Ewald, A.H.,
The solubility of solids in gases. Part 2,
Trans. Faraday Soc., 1953, 49, 1401, https://doi.org/10.1039/tf9534901401
. [all data]
Jones, 1960
Jones, A.H.,
Sublimation Pressure Data for Organic Compounds.,
J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019
. [all data]
Cerioni, Pérez, et al., 2004
Cerioni, L.; Pérez, S.; Wolfenson, A.,
DTA and NQR studies of polymorphism in p-chlorofluorobenzene,
Journal of Physics and Chemistry of Solids, 2004, 65, 6, 1133-1140, https://doi.org/10.1016/j.jpcs.2003.12.005
. [all data]
Cees van Miltenburg, Oonk, et al., 2000
Cees van Miltenburg, J.; Oonk, Harry A.J.; van den Berg, Gerrit J.K.,
Low-Temperature Heat Capacities and Derived Thermodynamic Functions of Para-Substituted Halogen Benzenes. 1. p -Chlorobromobenzene and p -Chloroiodobenzene,
J. Chem. Eng. Data, 2000, 45, 4, 704-708, https://doi.org/10.1021/je990311t
. [all data]
Mohraz, Maier, et al., 1980
Mohraz, M.; Maier, J.P.; Heilbronner, E.,
He(I α) and He(Iα) photoelectron spectra of fluorinated chloro- and bromobenzenes,
J. Electron Spectrosc. Relat. Phenom., 1980, 19, 429. [all data]
Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J.,
eIonization energies of organic compounds by equilibrium measurements,
J. Am. Chem. Soc., 1978, 100, 6027. [all data]
Gounelle, Jullien, et al., 1975
Gounelle, Y.; Jullien, J.; Solgadi, D.; Botter, R.; Menes, F.,
No. 157. - Effets de l'isomerie sur les potentiels d'ionisation: Spectres des photoelectrons de dihalogeno-benzenes,
J. Chim. Phys., 1975, 10, 1094. [all data]
Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W.,
Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives,
J. Chem. Soc. B, 1968, 22. [all data]
Momigny and Wirtz-Cordier, 1962
Momigny, J.; Wirtz-Cordier, A.M.,
Les effets de l'impact electronique sur des derives dihalogenes du benzene,
Ann. Soc. Sci. Bruxelles, 1962, 76, 164. [all data]
Brown, 1970
Brown, P.,
Kinetic studies in mass spectrometry-IV. The [M - Cl] reaction in substituted chlorobenzenes and the question of molecular ion isomerization,
Org. Mass Spectrom., 1970, 3, 639. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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