Phenol, pentafluoro-
- Formula: C6HF5O
- Molecular weight: 184.0636
- IUPAC Standard InChIKey: XBNGYFFABRKICK-UHFFFAOYSA-N
- CAS Registry Number: 771-61-9
- 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: Pentafluorophenol; C6F5OH; 2,3,4,5,6-Pentafluorophenol
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Gas 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 |
---|---|---|---|---|---|
ΔfH°gas | -957.1 ± 2.0 | kJ/mol | Ccr | Cox, Gundry, et al., 1969 |
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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -1024.5 ± 2.0 | kJ/mol | Ccr | Cox, Gundry, et al., 1969 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -2374.7 ± 2.0 | kJ/mol | Ccr | Cox, Gundry, et al., 1969 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 242.84 | J/mol*K | N/A | Paukov, Lavrent'eva, et al., 1969 | crystaline, I phase; DH |
S°solid,1 bar | 227.1 | J/mol*K | N/A | Andon, Counsell, et al., 1968 | crystaline, I phase; DH |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
260.66 | 298.15 | Paukov, Lavrent'eva, et al., 1969 | crystaline, I phase; T = 12 to 329 K.; DH |
201.3 | 298.15 | Andon, Counsell, et al., 1968 | crystaline, I phase; T = 12 to 377 K.; DH |
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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 416. | K | N/A | Farchan Laboratories, 1990 | BS |
Tboil | 416. | K | N/A | PCR Inc., 1990 | BS |
Tboil | 416.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 305.18 | K | N/A | Paukov, Lavrent'eva, et al., 1969, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 310.62 | K | N/A | Andon, Counsell, et al., 1968, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 605. | K | N/A | Steele, Chirico, et al., 1997 | Uncertainty assigned by TRC = 5. K; TRC |
Tc | 609. | K | N/A | Hales and Townsend, 1974 | Uncertainty assigned by TRC = 6.08 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 38.00 | bar | N/A | Steele, Chirico, et al., 1997 | Uncertainty assigned by TRC = 3.00 bar; derived from fit of obs. vapor pressure; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.90 | mol/l | N/A | Steele, Chirico, et al., 1997 | Uncertainty assigned by TRC = 0.14 mol/l; TRC |
ρc | 2.87 | mol/l | N/A | Hales and Townsend, 1974 | Uncertainty assigned by TRC = 0.0287 mol/l; Liquid density determined by magnetically balanced float up to 490 K, see J.L.Hales, 1970-128. Critical D by equation due to Riedel.; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 52.2 ± 0.4 | kJ/mol | EB | Steele, Chirico, et al., 1997, 2 | Based on data from 323. to 455. K.; AC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 67.4 ± 1.6 | kJ/mol | V | Cox, Gundry, et al., 1969 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
44.2 | 393. | A | Stephenson and Malanowski, 1987 | Based on data from 378. to 428. K. See also Ambrose, 1968.; 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 |
---|---|---|---|---|---|
378.60 to 428.11 | 4.18813 | 1377.38 | -89.447 | Ambrose, 1968, 2 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
67.4 ± 1.7 | 273. to 299. | GS | Cox, Gundry, et al., 1969 | See also Cox and Pilcher, 1970.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.845 | 305.18 | Paukov, Lavrent'eva, et al., 1969 | DH |
16.41 | 310.6 | Andon, Counsell, et al., 1968, 3 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
42.09 | 305.18 | Paukov, Lavrent'eva, et al., 1969 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.04 | 287. | Andon, Counsell, et al., 1968, 4 | CAL |
52.83 | 310.6 |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
1.4853 | 248.15 | crystaline, II | crystaline, I | Paukov, Lavrent'eva, et al., 1969 | DH |
1.134 | 287. | crystaline, II | crystaline, I | Andon, Counsell, et al., 1968 | DH |
16.410 | 310.62 | crystaline, I | liquid | Andon, Counsell, et al., 1968 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
5.99 | 248.15 | crystaline, II | crystaline, I | Paukov, Lavrent'eva, et al., 1969 | DH |
3.95 | 287. | crystaline, II | crystaline, I | Andon, Counsell, et al., 1968 | DH |
52.82 | 310.62 | crystaline, I | liquid | Andon, Counsell, et al., 1968 | 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
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
By formula: Br- + C6HF5O = (Br- • C6HF5O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 107. ± 7.5 | kJ/mol | IMRE | Paul and Kebarle, 1990 | gas phase; ΔGaff at 423 K; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 96. | J/mol*K | N/A | Paul and Kebarle, 1990 | gas phase; switching reaction,Thermochemical ladder(Br-)C6H5OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 66.5 ± 4.2 | kJ/mol | IMRE | Paul and Kebarle, 1990 | gas phase; ΔGaff at 423 K; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
66.5 | 423. | PHPMS | Paul and Kebarle, 1990 | gas phase; switching reaction,Thermochemical ladder(Br-)C6H5OH, Entropy change calculated or estimated; M |
C6F5O- + =
By formula: C6F5O- + H+ = C6HF5O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1372. ± 9.2 | kJ/mol | G+TS | Koppel, Taft, et al., 1994 | gas phase; B |
ΔrH° | <1630. ± 11. | kJ/mol | Acid | Briscese and Riveros, 1975 | gas phase; HO- + C6F6 -> , acidity probably ca. 320 kcal; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1342. ± 8.4 | kJ/mol | IMRE | Koppel, Taft, et al., 1994 | gas phase; B |
C20H32O2Zr (solution) + (solution) = C26H31F5O2Zr (solution) +
(solution)
By formula: C20H32O2Zr (solution) + C6HF5O (solution) = C26H31F5O2Zr (solution) + H2O (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -33.5 ± 1.3 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C26H31F5O2Zr (solution) + (solution) = C32H30F10O2Zr (solution) +
(solution)
By formula: C26H31F5O2Zr (solution) + C6HF5O (solution) = C32H30F10O2Zr (solution) + H2O (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -19.2 ± 1.7 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C20H32Zr (solution) + (solution) = C26H31F5OZr (solution) +
(g)
By formula: C20H32Zr (solution) + C6HF5O (solution) = C26H31F5OZr (solution) + H2 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -143.1 ± 1.3 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C26H31F5OZr (solution) + (solution) = C32H30F10O2Zr (solution) +
(g)
By formula: C26H31F5OZr (solution) + C6HF5O (solution) = C32H30F10O2Zr (solution) + H2 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -103.3 ± 2.5 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C13H24Zr (solution) + (solution) = C18H21F5OZr (solution) +
(g)
By formula: C13H24Zr (solution) + C6HF5O (solution) = C18H21F5OZr (solution) + CH4 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -187.9 ± 2.1 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C18H21F5OZr (solution) + (solution) = C23H18F10O2Zr (solution) +
(g)
By formula: C18H21F5OZr (solution) + C6HF5O (solution) = C23H18F10O2Zr (solution) + CH4 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -174.9 ± 2.9 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C13H24Hf (solution) + (solution) = C18H21F5HfO (solution) +
(g)
By formula: C13H24Hf (solution) + C6HF5O (solution) = C18H21F5HfO (solution) + CH4 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -178.2 ± 1.3 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C18H21F5HfO (solution) + (solution) = C23H18F10HfO2 (solution) +
(g)
By formula: C18H21F5HfO (solution) + C6HF5O (solution) = C23H18F10HfO2 (solution) + CH4 (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -172.0 ± 1.7 | kJ/mol | RSC | Schock and Marks, 1988 | solvent: Toluene; MS |
C5H11BrMg (solution) + (solution) = C6BrF5MgO (cr) +
(solution)
By formula: C5H11BrMg (solution) + C6HF5O (solution) = C6BrF5MgO (cr) + C5H12 (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -233.9 | kJ/mol | RSC | Holm, 1983 | solvent: Diethyl ether; MS |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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
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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 | NIST Mass Spectrometry Data Center, 1998. |
NIST MS number | 291933 |
UV/Visible 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.
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. 18956 |
Instrument | SFD-2 |
Boiling point | 143.0 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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.
Cox, Gundry, et al., 1969
Cox, J.D.; Gundry, H.A.; Harrop, D.; Head, A.J.,
Thermodynamic properties of fluorine compounds. 9. Enthalpies of formation of some compounds containing the pentafluorophenyl group,
J. Chem. Thermodyn., 1969, 1, 77-87. [all data]
Paukov, Lavrent'eva, et al., 1969
Paukov, I.E.; Lavrent'eva, M.N.; Anisimov, M.P.,
Heat capacity, phase transitions, entropy, and enthalpy of pentafluorophenol at low temperatures,
Zhur. Fiz. Khim., 1969, 43, 785-787. [all data]
Andon, Counsell, et al., 1968
Andon, R.J.L.; Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F.,
Thermodynamic properties of fluorine compounds. Part VII. Heat capacity and entropy of pentafluorochelorobenzene and pentafluorophenol,
J. Chem. Soc. A, 1968, 2357-2361. [all data]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [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]
Paukov, Lavrent'eva, et al., 1969, 2
Paukov, I.E.; Lavrent'eva, M.N.; Anisimov, M.P.,
Heat capacity, phase transition, entropy, and enthalpy of pentafluorophenol at low temperatures.,
Zh. Fiz. Khim., 1969, 43, 785. [all data]
Andon, Counsell, et al., 1968, 2
Andon, R.J.L.; Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F.,
Thermodynamic properties of fluorine compounds: vii heat capacity and entropy of pentafluorochlorobenzene and pentafluorophenol,
J. Chem. Soc. A, 1968, 1968, 2357-61. [all data]
Steele, Chirico, et al., 1997
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.,
Vapor Pressure, Heat Capacity, and Density along the Saturated Line, Measurements for Dimethyl Isophthalate, Dimethyl Carbonate, 1,3,5-Trimethyl benzene, Pentafluorophenol, 4-tert-Butylcatechol, .alp,
J. Chem. Eng. Data, 1997, 42, 1008-20. [all data]
Hales and Townsend, 1974
Hales, J.L.; Townsend, R.,
Liquid Densities from 293 to 490 K of Eight Fluorinated Aromatic Comp.,
J. Chem. Thermodyn., 1974, 6, 111-6. [all data]
Steele, Chirico, et al., 1997, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.,
Vapor Pressure, Heat Capacity, and Density along the Saturation Line, Measurements for Dimethyl Isophthalate, Dimethyl Carbonate, 1,3,5-Triethylbenzene, Pentafluorophenol, 4- tert -Butylcatechol, α-Methylstyrene, and N , N '-Bis(2-hydroxyethyl)ethylenediamine,
J. Chem. Eng. Data, 1997, 42, 6, 1008-1020, https://doi.org/10.1021/je970102d
. [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]
Ambrose, 1968
Ambrose, D.,
Thermodynamic properties of fluorine compounds. Part V. Vapour pressures of pentafluorobenzene, chloropentafluorobenzene, 2,3,4,5,6-pentafluorotoluene, and pentafluorophenol,
J. Chem. Soc., A, 1968, 1381, https://doi.org/10.1039/j19680001381
. [all data]
Ambrose, 1968, 2
Ambrose, D.,
Thermodynamic Properties of Fluorine Compounds. Part V. Vapour Pressures of Pentafluorobenzene, Chloropentafluorobenzene, 2,3,4,5,6-Pentafluorotoluene, and Pentafluorophenol,
J. Chem. Soc. A:, 1968, 1381-1383, https://doi.org/10.1039/j19680001381
. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]
Andon, Counsell, et al., 1968, 3
Andon, R.J.L.; Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F.,
Thermodynamic properties of fluorine compounds. Part VII. Heat capacity and entropy of pentafluorochlorobenzene and pentafluorophenol,
J. Chem. Soc., A, 1968, 2357, https://doi.org/10.1039/j19680002357
. [all data]
Andon, Counsell, et al., 1968, 4
Andon, R.J.L.; Counsell, J.F.; Hales, J.L.; Lees, E.B.; Martin, J.F.,
J. Chem. Soc. Sect. A, 1968. [all data]
Paul and Kebarle, 1990
Paul, G.J.C.; Kebarle, P.,
Stabilities in the Gas Phase of the Hydrogen Bonded Complexes, YC6H4OH-X-, of Substituted Phenols, YC6H4OH, with the Halide Anions X-(Cl-, Br-),
Can. J. Chem., 1990, 68, 11, 2070, https://doi.org/10.1139/v90-316
. [all data]
Koppel, Taft, et al., 1994
Koppel, I.A.; Taft, R.W.; Anvia, F.; Zhu, S.Z.; Hu, L.Q.; Sung, K.S.; Desmarteau, D.D.; Yagupolskii, L.M.,
The Gas-Phase Acidities of Very Strong Neutral Bronsted Acids,
J. Am. Chem. Soc., 1994, 116, 7, 3047, https://doi.org/10.1021/ja00086a038
. [all data]
Briscese and Riveros, 1975
Briscese, S.M.J.; Riveros, J.M.,
Gas phase nucleophilic reactions of aromatic systems,
J. Am. Chem. Soc., 1975, 97, 230. [all data]
Schock and Marks, 1988
Schock, L.E.; Marks, T.J.,
J. Am. Chem. Soc., 1988, 110, 7701. [all data]
Holm, 1983
Holm, T.,
Acta Chem. Scand. B, 1983, 37, 797. [all data]
(editor), 1967
(editor), Koptyug V.A.,
Atlas of Spectra of Aromatic and Heterocyclic Compounds, 1967, 1, 127. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid Pc Critical pressure S°solid,1 bar Entropy of solid at standard conditions (1 bar) T Temperature Tboil Boiling point Tc Critical temperature Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid 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 ΔrS° Entropy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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