Benzene, pentafluoromethoxy-
- Formula: C7H3F5O
- Molecular weight: 198.0901
- IUPAC Standard InChIKey: ZRQUIRABLIQJRI-UHFFFAOYSA-N
- CAS Registry Number: 389-40-2
- 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: Pentafluoroanisole; 2,3,4,5,6-Pentafluoroanisole; Anisole, 2,3,4,5,6-pentafluoro-; Methyl pentafluorophenyl ether; Pentafluorophenyl methyl ether
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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 by: Robert L. Brown and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 411. | K | N/A | PCR Inc., 1990 | |
Tboil | 411.7 | K | N/A | Weast and Grasselli, 1989 |
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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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: F- + C7H3F5O = (F- • C7H3F5O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.5 | kcal/mol | PHPMS | Dillow and Kebarle, 1988 | gas phase; switching reaction,Thermochemical ladder(F-)C6F6, Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.1 | cal/mol*K | N/A | Dillow and Kebarle, 1988 | gas phase; switching reaction,Thermochemical ladder(F-)C6F6, Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987 |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
29.0 | 423. | PHPMS | Dillow and Kebarle, 1988 | gas phase; switching reaction,Thermochemical ladder(F-)C6F6, Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987 |
Gas phase ion energetics 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.542 ± 0.087 | ECD | Hernandez-Gill, Wentworth, et al., 1984 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.10 ± 0.02 | PE | Maier and Turner, 1973 | LLK |
Ion clustering 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: F- + C7H3F5O = (F- • C7H3F5O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.5 | kcal/mol | PHPMS | Dillow and Kebarle, 1988 | gas phase; switching reaction,Thermochemical ladder(F-)C6F6, Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.1 | cal/mol*K | N/A | Dillow and Kebarle, 1988 | gas phase; switching reaction,Thermochemical ladder(F-)C6F6, Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987 |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
29.0 | 423. | PHPMS | Dillow and Kebarle, 1988 | gas phase; switching reaction,Thermochemical ladder(F-)C6F6, Entropy change calculated or estimated; Hiraoka, Mizuse, et al., 1987 |
IR Spectrum
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
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 | Japan AIST/NIMC Database- Spectrum MS-IW-2372 |
NIST MS number | 238901 |
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.
Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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Download spectrum in JCAMP-DX format.
Source | Forbes, Richardson, et al., 1959 |
---|---|
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. 197 |
Instrument | Spectrophotometer SF-16 |
Melting point | -37 |
Boiling point | 138.5 |
References
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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.
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]
Dillow and Kebarle, 1988
Dillow, G.W.; Kebarle, P.,
Fluoride Affinities of Perfluorobenzenes C6F5X. Meisenheimer Complexes in the Gas Phase and Solution,
J. Am. Chem. Soc., 1988, 110, 15, 4877, https://doi.org/10.1021/ja00223a001
. [all data]
Hiraoka, Mizuse, et al., 1987
Hiraoka, K.; Mizuse, S.; Yamabe, S.,
A Determination of the Stability and Structure of F-(C6H6) and F-(C6F6) Clusters,
J. Chem. Phys., 1987, 86, 7, 4102, https://doi.org/10.1063/1.451920
. [all data]
Hernandez-Gill, Wentworth, et al., 1984
Hernandez-Gill, N.; Wentworth, W.E.; Chen, E.C.M.,
Electron affinities of fluorinated phenoxy radicals,
J. Phys. Chem., 1984, 88, 6181. [all data]
Maier and Turner, 1973
Maier, J.P.; Turner, D.W.,
Steric inhibition of resonance studied by molecular photoelectron spectroscopy Part 3. Anilines, Phenols and Related Compounds,
J. Chem. Soc. Faraday Trans. 2, 1973, 69, 521. [all data]
Forbes, Richardson, et al., 1959
Forbes, E.J.; Richardson, R.D.; Stacey, M.; Tatlow, J.C.,
Aromatic polyfluoro-compounds. Part II. Pentafluorophenol,
J. Chem. Soc., 1959, 2019-2021. [all data]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
EA Electron affinity T Temperature Tboil Boiling point ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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