Propene, hexafluoro-
- Formula: C3F6
- Molecular weight: 150.0225
- IUPAC Standard InChIKey: HCDGVLDPFQMKDK-UHFFFAOYSA-N
- CAS Registry Number: 116-15-4
- 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-Propene, 1,1,2,3,3,3-hexafluoro-; Hexafluoropropene; Hexafluoropropylene; Perfluoro-1-propene; Perfluoropropene; Perfluoropropylene; 1,1,2,3,3,3-Hexafluoro-1-propene; CF3CF=CF2; Propylene, hexafluoro-; UN 1858; HFC 1216; Hexafluoro-1-propene
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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 | -1151.7 | kJ/mol | Ccr | Papina, Kolesov, et al., 1987 |
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 244. | K | N/A | PCR Inc., 1990 | BS |
Tboil | 244.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 244. | K | N/A | Lazerte, Hals, et al., 1953 | Uncertainty assigned by TRC = 3. K; TRC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
21.9 | 278. | A | Stephenson and Malanowski, 1987 | Based on data from 233. to 293. K. See also Whipple, 1952, Dykyj, 1970, 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 |
---|---|---|---|---|---|
232.5 to 292.90 | 4.51288 | 1028.267 | -14.694 | Whipple, 1952 | Coefficents calculated by NIST from author's data. |
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
+ = C3ClF6-
By formula: Cl- + C3F6 = C3ClF6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.7 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.5 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
+ = C3F6I-
By formula: I- + C3F6 = C3F6I-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 36.0 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.0 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
+ = C3BrF6-
By formula: Br- + C3F6 = C3BrF6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.4 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 17.7 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
By formula: C3ClF6- + 2C3F6 = C6ClF12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40.2 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.5 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
By formula: C6ClF12- + 3C3F6 = C9ClF18-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.2 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.1 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
By formula: C3BrF6- + 2C3F6 = C6BrF12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 34.7 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.3 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
By formula: C3F6I- + 2C3F6 = C6F12I-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.2 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.0 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase; B |
By formula: C3F6 + Cl2 = C3Cl2F6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -197.27 ± 0.48 | kJ/mol | Cm | Lacher, McKinley, et al., 1949 | gas phase; Heat of chlorination at 363 °K; ALS |
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 |
---|---|---|---|
0.00029 | 2400. | L | N/A |
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 evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.60 ± 0.03 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.60 ± 0.03 | PI | Berman, Bomse, et al., 1981 | LLK |
10.62 | PE | Freiser and Beauchamp, 1974 | LLK |
10.62 | PE | Cullen, Frost, et al., 1972 | LLK |
11.11 | EI | Lifshitz and Long, 1965 | RDSH |
10.3 ± 0.2 | EI | Chelobov, Dubov, et al., 1963 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CF+ | 18.1 | ? | EI | Lifshitz and Long, 1965 | RDSH |
CF2+ | 19.8 | ? | EI | Lifshitz and Long, 1965 | RDSH |
CF3+ | 15.0 ± 0.1 | ? | EI | Chelobov, Dubov, et al., 1963 | RDSH |
C2F3+ | 16.1 ± 0.2 | CF3 | EI | Chelobov, Dubov, et al., 1963 | RDSH |
C2F4+ | 13.04 ± 0.03 | CF2 | PI | Berman, Bomse, et al., 1981 | LLK |
C2F4+ | 12.5 ± 0.1 | ? | EI | Chelobov, Dubov, et al., 1963 | RDSH |
C3F5+ | 14.8 ± 0.3 | F | EI | Chelobov, Dubov, et al., 1963 | RDSH |
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: John E. Bartmess
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
+ = C3BrF6-
By formula: Br- + C3F6 = C3BrF6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.4 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 17.7 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
By formula: C3BrF6- + 2C3F6 = C6BrF12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 34.7 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.3 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
By formula: C3ClF6- + 2C3F6 = C6ClF12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40.2 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.5 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
By formula: C3F6I- + 2C3F6 = C6F12I-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.2 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.0 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
By formula: C6ClF12- + 3C3F6 = C9ClF18-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.2 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.1 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
+ = C3ClF6-
By formula: Cl- + C3F6 = C3ClF6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.7 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.5 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
+ = C3F6I-
By formula: I- + C3F6 = C3F6I-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 36.0 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.0 ± 1.3 | kJ/mol | TDAs | Hiraoka, Takao, et al., 2002 | gas phase |
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. |
---|---|
NIST MS number | 4738 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), NIST Free Links, 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
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Porapack Q | 268. | Zenkevich and Rodin, 2004 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Papina, Kolesov, et al., 1987
Papina, T.S.; Kolesov, V.P.; Golovanova, Yu.G.,
Standard enthalpies of formation of 1,2-Dichlorohexafluoropropane and hexafluoropropane,
Russ. J. Phys. Chem. (Engl. Transl.), 1987, 61, 1168-1170. [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]
Lazerte, Hals, et al., 1953
Lazerte, J.D.; Hals, L.J.; Ried, T.S.; Smith, G.H.,
Pyrolyses of the Salts of the Perfluoro Carboxylic Acids,
J. Am. Chem. Soc., 1953, 75, 4525. [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]
Whipple, 1952
Whipple, G.H.,
Vapor-Liquid Equilibria of Some Fluorinated Hydrocarbon Systems,
Ind. Eng. Chem., 1952, 44, 7, 1664-1667, https://doi.org/10.1021/ie50511a050
. [all data]
Dykyj, 1970
Dykyj, J.,
Petrochemica, 1970, 10, 2, 51. [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]
Hiraoka, Takao, et al., 2002
Hiraoka, K.; Takao, K.; Lino, T.; Nakagawa, F.; Suyama, H.; Mizuno, T.; Yamabe, S.,
Gas-phase ion-molecule reactions in C3F6,
J. Phys. Chem. A, 2002, 106, 4, 603-611, https://doi.org/10.1021/jp0116306
. [all data]
Lacher, McKinley, et al., 1949
Lacher, J.R.; McKinley, J.J.; Walden, C.; Lea, K.; Park, J.D.,
Reaction heats of organic fluorine compounds. II. The vapor phase heats of chlorination of some simple fluoroolefins,
J. Am. Chem. Soc., 1949, 71, 1334-1337. [all data]
Berman, Bomse, et al., 1981
Berman, D.W.; Bomse, D.S.; Beauchamp, J.L.,
Photoionization threshold measurements for CF2 loss from perfluoropropylene, Perfluorocyclopropane, and trifluoromethylbenzene. The heat of formation of CF2 and the potential energy surface for C3F6 neutrals and ions,
Int. J. Mass Spectrom. Ion Phys., 1981, 39, 263. [all data]
Freiser and Beauchamp, 1974
Freiser, B.S.; Beauchamp, J.L.,
Gas phase ion chemistry and photochemistry of ions generated from perfluoropropylene. Photodissociation of the perfluoroallyl cation,
J. Am. Chem. Soc., 1974, 96, 6260. [all data]
Cullen, Frost, et al., 1972
Cullen, W.R.; Frost, D.C.; Leeder, W.R.,
The ultraviolet and photoelectron spectra of some unsaturated fluorocarbon derivatives,
J. Fluorine Chem., 1972, 1, 227. [all data]
Lifshitz and Long, 1965
Lifshitz, C.; Long, F.A.,
Appearance potentials and mass spectra of C3F6, C3F5Cl, and c-C3F6,
J. Phys. Chem., 1965, 69, 3741. [all data]
Chelobov, Dubov, et al., 1963
Chelobov, F.N.; Dubov, S.S.; Tikhomirov, M.I.; Dobrovitskii, M.I.,
Ionization and dissociation of hexafluoropropylene by electrons of different energies,
Dokl. Akad. Nauk SSSR, 1963, 151, 631, In original 670. [all data]
Zenkevich and Rodin, 2004
Zenkevich, I.G.; Rodin, A.A.,
Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices,
J. Ecol. Chem. (Rus.), 2004, 13, 1, 22-28. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy 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 ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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