Benzene, 1,3,5-trichloro-2,4,6-trifluoro-
- Formula: C6Cl3F3
- Molecular weight: 235.418
- IUPAC Standard InChIKey: QPXZZPSKCVNHFW-UHFFFAOYSA-N
- CAS Registry Number: 319-88-0
- 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: 1,3,5-Trichloro-2,4,6-trifluorobenzene; 1,3,5-Trichlorotrifluorobenzene
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Phase change data
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible 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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Ttriple | 335.01 | K | N/A | Andon and Martin, 1973 | Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 334.16 | K | N/A | Paukov and Glukhikh, 1969 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 684.8 | K | N/A | Ambrose, Broderick, et al., 1974 | Uncertainty assigned by TRC = 0.4 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 32.70 | bar | N/A | Ambrose, Broderick, et al., 1974 | Uncertainty assigned by TRC = 0.40 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 53.8 | kJ/mol | N/A | Boublik, Fried, et al., 1984 | Based on data from 364. to 550. K. See also Basarová and Svoboda, 1991.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
352.7 | 0.016 | Aldrich Chemical Company Inc., 1990 | BS |
352.6 | 0.016 | PCR Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
49.2 | 379. | A | Stephenson and Malanowski, 1987 | Based on data from 364. to 496. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
19.830 | 335.01 | Andon and Martin, 1973, 2 | Anomalous heat capacity between 285 and 305 K. Enthalpy of transition 18.1 J/mol (excess over extrapolated heat capacities).; DH |
19.849 | 334.16 | Paukov and Glukhikh, 1969, 2 | Smoothed table gives H = 4712 cal/mol, S = 14.12 cal/mol*K.; DH |
19.83 | 335. | Acree, 1991 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
59.19 | 335.01 | Andon and Martin, 1973, 2 | Anomalous; DH |
59.40 | 334.16 | Paukov and Glukhikh, 1969, 2 | Smoothed; DH |
Gas phase ion energetics data
Go To: Top, Phase change data, Mass spectrum (electron ionization), UV/Visible 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.3 | PE | Maier and Thommen, 1982 | LBLHLM |
9.48 ± 0.02 | PE | Mohraz, Maier, et al., 1980 | LLK |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas phase ion energetics data, UV/Visible 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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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 | 107561 |
UV/Visible spectrum
Go To: Top, Phase change data, Gas phase ion energetics data, 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.
Spectrum
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Additional Data
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Source | (editor), 1967 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 18954 |
Instrument | SFD-2 |
Melting point | 62.2-63.0 |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Andon and Martin, 1973
Andon, J.L.; Martin, J.F.,
Thermodynamic properties of fluorine compounds: xii low-temperature heat capacity and entropy of 1,3,5-trichloro-2,4,6-trifluorobenzene,
J. Chem. Soc., Faraday Trans. 1, 1973, 69, 871. [all data]
Paukov and Glukhikh, 1969
Paukov, I.E.; Glukhikh, L.K.,
The true heat capacity in the range 13-350 c and the absolute entropy and enthalpy of 1,3,5-trichloro-2,4,6-trifluorobenzene,
Zh. Fiz. Khim., 1969, 43, 226-8. [all data]
Ambrose, Broderick, et al., 1974
Ambrose, D.; Broderick, B.E.; Townsend, R.,
The Critical Temperatures and Pressures of Thirty Organic Compounds,
J. Appl. Chem. Biotechnol., 1974, 24, 359. [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]
Basarová and Svoboda, 1991
Basarová, Pavlína; Svoboda, Václav,
Calculation of heats of vaporization of halogenated hydrocarbons from saturated vapour pressure data,
Fluid Phase Equilibria, 1991, 68, 13-34, https://doi.org/10.1016/0378-3812(91)85008-I
. [all data]
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]
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]
Andon and Martin, 1973, 2
Andon, R.J.L.; Martin, J.F.,
Thermodynamic properties of fluorine compounds. Part 12. Low-temperature heat capacity and entropy of 1,3,5-trichloro-2,4,6-trifluorobenzene,
J. Chem. Soc. Faraday Trans., 1973, I 69, 871-875. [all data]
Paukov and Glukhikh, 1969, 2
Paukov, I.E.; Glukhikh, L.K.,
The true heat capacity in the range 13-350°K and the absolute entropy and enthalpy of 1,3,5-trichloro-2,4,6-trifluorobenzene,
Zhur. Fiz. Khim., 1969, 43, 226-228. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Maier and Thommen, 1982
Maier, J.P.; Thommen, F.,
Photoelectron-photoion coincidence studies of halobenzene cations in their excited electronic states,
J. Chem. Phys., 1982, 77, 4427. [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]
(editor), 1967
(editor), Koptyug V.A.,
Atlas of Spectra of Aromatic and Heterocyclic Compounds, 1967, 1, 21. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
Pc Critical pressure Tboil Boiling point Tc Critical temperature Ttriple Triple point temperature ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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