Benzene, pentafluoro(trifluoromethyl)-
- Formula: C7F8
- Molecular weight: 236.0621
- IUPAC Standard InChI: InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
- IUPAC Standard InChIKey: USPWUOFNOTUBAD-UHFFFAOYSA-N
- CAS Registry Number: 434-64-0
- 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: Toluene, octafluoro-; (Trifluoromethyl)pentafluorobenzene; Octafluorotoluene; Perfluorotoluene; Pentafluoro(trifluoro-methyl)benzene
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -1493. | kJ/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | -1269.4 ± 7.8 | kJ/mol | Ccb | Krech, Price, et al., 1973 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -1269. ± 7.5 kJ/mol; ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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:
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°liquid | -1311.1 ± 7.8 | kJ/mol | Ccb | Krech, Price, et al., 1973 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -1310.2 ± 7.5 kJ/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 360.1 | J/mol*K | N/A | Paukov, 1975 | DH |
| S°liquid | 355.5 | J/mol*K | N/A | Andon and Martin, 1974 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 266.4 | 298.15 | Paukov, 1975 | T = 13 to 300 K.; DH |
| 262.3 | 298.15 | Andon and Martin, 1974 | T = 10 to 315 K.; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stewart, 2004
Stewart, J.J.P.,
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation,
J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6
. [all data]
Krech, Price, et al., 1973
Krech, M.J.; Price, S.J.W.; Yared, W.F.,
Determination of the heat of formation of octafluorotoluene and calculation of D[C6F5-F] - D[C6F5-CF3],
Can. J. Chem., 1973, 51, 3662-3664. [all data]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
Paukov, 1975
Paukov, I.E.,
Thermodynamic properties of octafluorotoluene in the temperature range 13 to 300 K,
Zhur. Fiz. Khim., 1975, 49, 265. [all data]
Andon and Martin, 1974
Andon, R.J.L.; Martin, J.F.,
Thermodynamic properties of fluorine compounds. Part 14. Low-temperature heat capacity and entropy of octafluorotoluene,
J. Chem. Soc. Faraday Trans., 1974, I 70, 605-608. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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