Benzene, 1-chloro-4-fluoro-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Phase change data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
Tboil402.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil402. to 403.KN/APCR Inc., 1990BS
Quantity Value Units Method Reference Comment
Δsub71.86 ± 0.21kJ/molDMOonk, van Genderen, et al., 2000AC
Δsub71.9 ± 0.4kJ/molME,TE,DMOonk, van der Linde, et al., 1998Based on data from 259. to 320. K.; AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
56.5348.AStephenson and Malanowski, 1987Based on data from 333. to 500. K.; AC

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Reference Comment
61.1 ± 0.6303. to 323.Ewald, 1953See also Jones, 1960.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
13.9245.Cerioni, Pérez, et al., 2004AC
16.1326.7Cees van Miltenburg, Oonk, et al., 2000AC

Gas phase ion energetics data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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 ± 0.02PEMohraz, Maier, et al., 1980LLK
9.011 ± 0.008EQLias and Ausloos, 1978LLK
9.05PEGounelle, Jullien, et al., 1975Vertical value; LLK
9.26PEBaker, May, et al., 1968Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H3+16.81?EIMomigny and Wirtz-Cordier, 1962RDSH
C6H4F+13.3 ± 0.1ClEIBrown, 1970RDSH

IR Spectrum

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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 Chuck Anderson, Aldrich Chemical Co.
NIST MS number 107425

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Phase change data, Gas phase ion energetics 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
PackedApiezon M840.5Jalali-Heravi and Garkani-Nejad, 1993Chromosorb W; Column length: 2. m; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
PackedSE-30827.Peng, Ding, et al., 1988He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m

References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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]

Jalali-Heravi and Garkani-Nejad, 1993
Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 1993, 648, 2, 389-393, https://doi.org/10.1016/0021-9673(93)80421-4 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References