Acetonitrile, trifluoro-
- Formula: C2F3N
- Molecular weight: 95.0233
- IUPAC Standard InChIKey: SFFUEHODRAXXIA-UHFFFAOYSA-N
- CAS Registry Number: 353-85-5
- 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: Cyanotrifluoromethane; Trifluoroacetonitrile; CF3CN
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -495.39 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1969 |
ΔfH°gas | -460. ± 30. | kJ/mol | Kin | Heni and Illenberger, 1986 | ALS |
ΔfH°gas | -496.6 ± 0.63 | kJ/mol | Eqk | Walker, Sinke, et al., 1970 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 298.53 | J/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1969 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 1100. | 1100. to 6000. |
---|---|---|
A | 43.25419 | 128.8228 |
B | 176.8711 | 2.308778 |
C | -142.3330 | -0.461357 |
D | 42.52450 | 0.031661 |
E | -0.553861 | -11.15228 |
F | -516.8286 | -562.3714 |
G | 300.9714 | 413.4729 |
H | -495.3856 | -495.3856 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in December, 1969 | Data last reviewed in December, 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 by: Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
S°liquid | 184.43 | J/mol*K | N/A | Pace and Bobka, 1961 |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
118.11 | 205. | Pace and Bobka, 1961 | T = 15 to 205 K. |
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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 209. | K | N/A | Farchan Laboratories, 1990 | BS |
Tboil | 209. | K | N/A | PCR Inc., 1990 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 128.73 | K | N/A | Pace and Bobka, 1961, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 311.11 | K | N/A | Mousa, Kay, et al., 1972 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 36.180 | bar | N/A | Mousa, Kay, et al., 1972 | Uncertainty assigned by TRC = 0.0344 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 4.95 | mol/l | N/A | Mousa, Kay, et al., 1972 | Uncertainty assigned by TRC = 0.0494 mol/l; TRC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
19.3 | 191. | A | Stephenson and Malanowski, 1987 | Based on data from 151. to 206. K.; AC |
19.2 | 188. | A | Stephenson and Malanowski, 1987 | Based on data from 141. to 203. K.; AC |
18.5 | 226. | A | Stephenson and Malanowski, 1987 | Based on data from 197. to 241. K.; AC |
17.4 | 309. | A | Stephenson and Malanowski, 1987 | Based on data from 336. to 282. K.; AC |
17.4 | 287. | A | Stephenson and Malanowski, 1987 | Based on data from 272. to 311. K.; AC |
19.2 | 191. | N/A | Pace and Bobka, 1961, 3 | Based on data from 142. to 206. K.; AC |
17.832 | 205.47 | N/A | Pace and Bobka, 1961 | P = 101.325 kPa; DH |
Entropy of vaporization
ΔvapS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
86.79 | 205.47 | Pace and Bobka, 1961 | P; DH |
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 |
---|---|---|---|---|---|
141.76 to 205.56 | 3.33743 | 513.875 | -51.741 | Pace and Bobka, 1961 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.97 | 128.7 | Domalski and Hearing, 1996 | AC |
4.971 | 128.73 | Pace and Bobka, 1961 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
38.62 | 128.73 | Pace and Bobka, 1961 | DH |
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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 13.93 ± 0.07 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 688.4 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 657.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
14.0 | PE | Molder, Pikver, et al., 1983 | LBLHLM |
13.86 | PE | Asbrink, Svensson, et al., 1981 | LLK |
14.3 | PE | Asbrink, Svensson, et al., 1981 | Vertical value; LLK |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Heni and Illenberger, 1986
Heni, M.; Illenberger, E.,
The isomers CF3NC and CF3CN. Formation and dissociation of the anions formed on electron attachment,
Int. J. Mass Spectrom. Ion Phys., 1986, 71, 199-210. [all data]
Walker, Sinke, et al., 1970
Walker, L.C.; Sinke, G.C.; Perettie, D.J.; Janz, G.J.,
Enthalpy of formation of trifluoroacetonitrile,
J. Am. Chem. Soc., 1970, 92, 4525-4526. [all data]
Pace and Bobka, 1961
Pace, E.L.; Bobka, R.J.,
Thermodynamic properties of trifluoroacetonitrile from 12°K to its boiling point,
J. Chem. Phys., 1961, 35, 454-457. [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]
Pace and Bobka, 1961, 2
Pace, E.L.; Bobka, R.J.,
Thermodyn. properties of trifluoroacetonitrile from 12 K to its boiling point,
J. Chem. Phys., 1961, 35, 454-7. [all data]
Mousa, Kay, et al., 1972
Mousa, A.H.N.; Kay, W.B.; Kreglewski, A.,
The critical constants of binary mixtures of certain perfluoro-compounds with alkanes,
J. Chem. Thermodyn., 1972, 4, 301-11. [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]
Pace and Bobka, 1961, 3
Pace, E.L.; Bobka, R.J.,
Thermodynamic Properties of Trifluoroacetonitrile from 12°K to Its Boiling Point,
J. Chem. Phys., 1961, 35, 2, 454, https://doi.org/10.1063/1.1731951
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Molder, Pikver, et al., 1983
Molder, U.H.; Pikver, R.J.; Koppel, I.A.,
Photoelectron spectra of molecules. 3. Nitriles,
Org. React. Tartu, 1983, 20, 230. [all data]
Asbrink, Svensson, et al., 1981
Asbrink, L.; Svensson, A.; Von Niessen, W.; Bieri, G.,
30.4 nm He(II) photoelectron spectra of organic molecules,
J. Electron Spectrosc. Relat. Phenom., 1981, 24, 293. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure S°gas,1 bar Entropy of gas at standard conditions (1 bar) S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Ttriple Triple point temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization ΔvapS Entropy of vaporization ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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