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Acetonitrile, trifluoro-

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-118.40kcal/molReviewChase, 1998Data last reviewed in December, 1969
Deltafgas-111. ± 7.kcal/molKinHeni and Illenberger, 1986ALS
Deltafgas-118.7 ± 0.15kcal/molEqkWalker, Sinke, et al., 1970ALS
Quantity Value Units Method Reference Comment
gas,1 bar71.350cal/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 (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1100.1100. - 6000.
A 10.3380030.78939
B 42.273210.551811
C -34.01840-0.110267
D 10.163600.007567
E -0.132376-2.665459
F -123.5250-134.4100
G 71.9338998.82240
H -118.4000-118.4000
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
liquid44.080cal/mol*KN/APace and Bobka, 1961 

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
28.229205.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
Pc35.707atmN/AMousa, Kay, et al., 1972Uncertainty assigned by TRC = 0.0340 atm; TRC
Quantity Value Units Method Reference Comment
rhoc4.95mol/lN/AMousa, Kay, et al., 1972Uncertainty assigned by TRC = 0.0494 mol/l; TRC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
4.61191.AStephenson and Malanowski, 1987Based on data from 151. - 206. K.; AC
4.59188.AStephenson and Malanowski, 1987Based on data from 141. - 203. K.; AC
4.42226.AStephenson and Malanowski, 1987Based on data from 197. - 241. K.; AC
4.16309.AStephenson and Malanowski, 1987Based on data from 336. - 282. K.; AC
4.16287.AStephenson and Malanowski, 1987Based on data from 272. - 311. K.; AC
4.59191.N/APace and Bobka, 1961, 3Based on data from 142. - 206. K.; AC
4.2620205.47N/APace and Bobka, 1961P = 101.325 kPa; DH

Entropy of vaporization

DeltavapS (cal/mol*K) Temperature (K) Reference Comment
20.74205.47Pace and Bobka, 1961P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
141.76 - 205.563.33172513.875-51.741Pace and Bobka, 1961Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.19128.7Domalski and Hearing, 1996AC
1.188128.73Pace and Bobka, 1961DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
9.230128.73Pace 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:


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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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

Fluorine anion + Acetonitrile, trifluoro- = (Fluorine anion bullet Acetonitrile, trifluoro-)

By formula: F- + C2F3N = (F- bullet C2F3N)

Quantity Value Units Method Reference Comment
Deltar29.2 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar24.cal/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Deltar21.9 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; B,M

3Acetonitrile, trifluoro- + 5Nitrogen trifluoride = 6Tetrafluoromethane + 4Nitrogen

By formula: 3C2F3N + 5F3N = 6CF4 + 4N2

Quantity Value Units Method Reference Comment
Deltar-824.40 ± 0.22kcal/molEqkWalker, Sinke, et al., 1970gas phase; ALS

Cyanogen + Ethane, hexafluoro- = 2Acetonitrile, trifluoro-

By formula: C2N2 + C2F6 = 2C2F3N

Quantity Value Units Method Reference Comment
Deltar10.54 ± 0.14kcal/molEqkWalker, Sinke, et al., 1970gas phase; ALS

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)164.5kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity157.2kcal/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

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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

Fluorine anion + Acetonitrile, trifluoro- = (Fluorine anion bullet Acetonitrile, trifluoro-)

By formula: F- + C2F3N = (F- bullet C2F3N)

Quantity Value Units Method Reference Comment
Deltar29.2 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar24.cal/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Deltar21.9 ± 2.0kcal/molIMRELarson and McMahon, 1985gas phase; B,M

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Vibrational and/or electronic energy levels, Gas Chromatography, 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

Spectrum

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Mass spectrum
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Additional Data

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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 831

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Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   C3nu     Symmetry Number sigma = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CN str 2275  B 2275.0 gas 2274 S p liq.
a1 2 CF3 s-str 1227  B 1227.2 gas 1222 VW liq.
a1 3 CC str 802  B 801.7 gas 818 M p liq.
a1 4 CF3 s-deform 522  B 521.8 gas 521 M p liq.
e 5 CF3 d-str 1214  B 1214.3 gas 1192 W liq.
e 6 CF3 d-deform 618  B 618.3 gas 620 W dp liq.
e 7 CF3 rock 463  B 462.7 gas 463 W dp liq.
e 8 CCN deform 196  B 196.0 gas 192 S dp liq.

Source: Shimanouchi, 1972

Notes

SStrong
MMedium
WWeak
VWVery weak
pPolarized
dpDepolarized
B1~3 cm-1 uncertainty

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101246.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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.

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]

Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria, J. Am. Chem. Soc., 1985, 107, 766. [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [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]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, References