2,2,3,3,3-Pentafluoro-1-propanol
- Formula: C3H3F5O
- Molecular weight: 150.0473
- IUPAC Standard InChIKey: PSQZJKGXDGNDFP-UHFFFAOYSA-N
- CAS Registry Number: 422-05-9
- 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: C2F5CH2OH; 1H,1H-Pentafluoropropanol-1; 1H,1H-Pentafluoropropanol; 1-Propanol, 2,2,3,3,3-pentafluoro-; 1,1-Dihydroperfluoropropanol; 2,2,3,3,3-Pentafluoropropanol; NSC 66413; 1,1H-perfluoropropanol
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, Gas phase ion energetics 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -1354.7 ± 2.9 | kJ/mol | Ccb | Kolesov, Ivanov, et al., 1969 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -1338.5 ± 2.8 kJ/mol; hf298_gas[kcal/mol]=-312.88±1.03; Kolesov and Kozina, 1986 |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1149.7 ± 2.8 | kJ/mol | Ccb | Kolesov, Ivanov, et al., 1969 | hf298_gas[kcal/mol]=-312.88±1.03; Kolesov and Kozina, 1986 |
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 355. | K | N/A | Farchan Laboratories, 1990 | BS |
Tboil | 353.7 | K | N/A | PCR Inc., 1990 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 44.38 | kJ/mol | V | Rochester and Symonds, 1973 | ALS |
ΔvapH° | 44.4 | kJ/mol | MM | Rochester and Symonds, 1973 | See also Meeks and Goldfarb, 1967.; AC |
ΔvapH° | 41.3 | kJ/mol | N/A | Murto and Kivinen, 1967 | AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
353.2 | 0.997 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
47.0 | 285. | A,MM | Stephenson and Malanowski, 1987 | Based on data from 273. to 297. K. See also Meeks and Goldfarb, 1967 and Boublik, Fried, et al., 1984.; 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 |
---|---|---|---|---|---|
273.30 to 296.20 | 3.81627 | 965.376 | -106.105 | Meeks and Goldfarb, 1967, 2 | Coefficents calculated by NIST from author's data. |
Henry's Law 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
45. | 6000. | M | N/A |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.2 | PE | Robin and Kuebler, 1973 | LLK |
11.68 | PE | Robin and Kuebler, 1973 | Vertical value; LLK |
De-protonation reactions
C3H2F5O- + =
By formula: C3H2F5O- + H+ = C3H3F5O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1487. ± 26. | kJ/mol | G+TS | Dawson and Jennings, 1977 | gas phase; Between (CF3)2CHOH, CF3CH2OH; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1459. ± 25. | kJ/mol | IMRB | Dawson and Jennings, 1977 | gas phase; Between (CF3)2CHOH, CF3CH2OH; value altered from reference due to change in acidity scale; B |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kolesov, Ivanov, et al., 1969
Kolesov, V.I.; Ivanov, L.S.; Skuratov, S.M.,
Standard enthalpies of formation of some fluoropropanoles,
Dokl. Akad. Nauk SSSR, 1969, 184, 857-859. [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]
Kolesov and Kozina, 1986
Kolesov, V.P.; Kozina, M.P.,
Thermochemistry of organic and organohalogen compounds,
Russ. Chem. Rev., 1986, 55, 912. [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]
Rochester and Symonds, 1973
Rochester, C.H.; Symonds, J.R.,
Thermodynamic studies of fluoroalchols Part 1.-Vapour pressures and enthalpies of vaporization,
J. Chem. Soc. Faraday Trans. 1, 1973, 69, 1267. [all data]
Meeks and Goldfarb, 1967
Meeks, Alan C.; Goldfarb, Ivan J.,
Vapor pressure of fluoroalcohols,
J. Chem. Eng. Data, 1967, 12, 2, 196-196, https://doi.org/10.1021/je60033a010
. [all data]
Murto and Kivinen, 1967
Murto, J.; Kivinen, A.,
Suomen Kemistil. B, 1967, 40, 10, 258. [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]
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]
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]
Meeks and Goldfarb, 1967, 2
Meeks, A.C.; Goldfarb, I.J.,
Vapor Pressure of Fluoroalcohols,
J. Chem. Eng. Data, 1967, 12, 2, 196, https://doi.org/10.1021/je60033a010
. [all data]
Robin and Kuebler, 1973
Robin, M.B.; Kuebler, N.A.,
Excited electronic states of the simple alcohols,
J. Electron Spectrosc. Relat. Phenom., 1973, 1, 13. [all data]
Dawson and Jennings, 1977
Dawson, J.H.J.; Jennings, K.R.,
Relative gas phase acidities of some fluoroalcohols,
Int. J. Mass Spectrom. Ion Phys., 1977, 25, 47. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, References
- Symbols used in this document:
Tboil Boiling point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions 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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