Acetonitrile, trifluoro-

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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
Δfgas-495.39kJ/molReviewChase, 1998Data last reviewed in December, 1969
Δfgas-460. ± 30.kJ/molKinHeni and Illenberger, 1986ALS
Δfgas-496.6 ± 0.63kJ/molEqkWalker, Sinke, et al., 1970ALS
Quantity Value Units Method Reference Comment
gas,1 bar298.53J/mol*KReviewChase, 1998Data 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 43.25419128.8228
B 176.87112.308778
C -142.3330-0.461357
D 42.524500.031661
E -0.553861-11.15228
F -516.8286-562.3714
G 300.9714413.4729
H -495.3856-495.3856
ReferenceChase, 1998Chase, 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
liquid184.43J/mol*KN/APace and Bobka, 1961 

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
118.11205.Pace and Bobka, 1961T = 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
Tboil209.KN/AFarchan Laboratories, 1990BS
Tboil209.KN/APCR Inc., 1990BS
Quantity Value Units Method Reference Comment
Ttriple128.73KN/APace and Bobka, 1961, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc311.11KN/AMousa, Kay, et al., 1972Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Pc36.180barN/AMousa, Kay, et al., 1972Uncertainty assigned by TRC = 0.0344 bar; TRC
Quantity Value Units Method Reference Comment
ρc4.95mol/lN/AMousa, Kay, et al., 1972Uncertainty assigned by TRC = 0.0494 mol/l; TRC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
19.3191.AStephenson and Malanowski, 1987Based on data from 151. to 206. K.; AC
19.2188.AStephenson and Malanowski, 1987Based on data from 141. to 203. K.; AC
18.5226.AStephenson and Malanowski, 1987Based on data from 197. to 241. K.; AC
17.4309.AStephenson and Malanowski, 1987Based on data from 336. to 282. K.; AC
17.4287.AStephenson and Malanowski, 1987Based on data from 272. to 311. K.; AC
19.2191.N/APace and Bobka, 1961, 3Based on data from 142. to 206. K.; AC
17.832205.47N/APace and Bobka, 1961P = 101.325 kPa; DH

Entropy of vaporization

ΔvapS (J/mol*K) Temperature (K) Reference Comment
86.79205.47Pace and Bobka, 1961P; 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 205.563.33743513.875-51.741Pace and Bobka, 1961Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
4.97128.7Domalski and Hearing, 1996AC
4.971128.73Pace and Bobka, 1961DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
38.62128.73Pace and Bobka, 1961DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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 ± 0.07eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)688.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity657.7kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
14.0PEMolder, Pikver, et al., 1983LBLHLM
13.86PEAsbrink, Svensson, et al., 1981LLK
14.3PEAsbrink, Svensson, et al., 1981Vertical 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