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Nitrogen trifluoride

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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.

Quantity Value Units Method Reference Comment
Deltafgas-132.09kJ/molReviewChase, 1998Data last reviewed in June, 1977
Quantity Value Units Method Reference Comment
gas,1 bar260.77J/mol*KReviewChase, 1998Data last reviewed in June, 1977

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. - 1000.1000. - 6000.
A 26.4561082.54781
B 142.26060.345728
C -137.6134-0.071941
D 47.685050.005089
E -0.404491-4.482487
F -146.5375-169.6763
G 253.7876340.7860
H -132.0893-132.0893
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1977 Data last reviewed in June, 1977

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 by: Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director

Quantity Value Units Method Reference Comment
Tboil144.KN/AStreng, 1971Uncertainty assigned by TRC = 1.5 K
Tboil144.2KN/AMenzel and Mohry, 1933Uncertainty assigned by TRC = 0.4 K
Quantity Value Units Method Reference Comment
Tfus64.7KN/AStreng, 1971Uncertainty assigned by TRC = 0.5 K

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

Methyl cation + Nitrogen trifluoride = (Methyl cation bullet Nitrogen trifluoride)

By formula: CH3+ + F3N = (CH3+ bullet F3N)

Quantity Value Units Method Reference Comment
Deltar224.kJ/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M

Fluorine anion + Nitrogen trifluoride = (Fluorine anion bullet Nitrogen trifluoride)

By formula: F- + F3N = (F- bullet F3N)

Quantity Value Units Method Reference Comment
Deltar30.1 ± 1.3kJ/molTDAsHiraoka, Shimizu, et al., 1995gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar-3449.3 ± 0.92kJ/molEqkWalker, Sinke, et al., 1970gas phase; ALS

3Ethane, hexafluoro- + 2Nitrogen trifluoride = 6Tetrafluoromethane + Nitrogen

By formula: 3C2F6 + 2F3N = 6CF4 + N2

Quantity Value Units Method Reference Comment
Deltar-1304. ± 13.kJ/molCcbSinke, 1966gas phase; 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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
0.000791900.LN/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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)12.94 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)568.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity538.6kJ/molN/AHunter and Lias, 1998HL

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
>554.0Hiraoka, Nasu, et al., 1995From activation energy of proton transfer reaction (N2)2H+ + NF3 -> NF3H+ + 2N2; MM

Ionization energy determinations

IE (eV) Method Reference Comment
13.5 ± 0.2EITarnovsky, Levin, et al., 1994LL
12.94 ± 0.01PIPECORuede, Troxler, et al., 1993LL
13.0PEBerkowitz and Greene, 1984LBLHLM
13.10 ± 0.06EIDudin, Baluev, et al., 1979LLK
12.97 ± 0.04PEBasset and Lloyd, 1972LLK
13.2 ± 0.1EIMuller and Fenderl, 1971LLK
13.00 ± 0.02PIDibeler and Walker, 1969RDSH
13.6 ± 0.2EITarnovsky, Levin, et al., 1994Vertical value; LL
13.83PEBaumgartel, Jochims, et al., 1989Vertical value; LL
13.75PEBerkowitz and Greene, 1984Vertical value; LBLHLM
13.73PEPotts, Lempka, et al., 1970Vertical value; RDSH
13.73 ± 0.03PEBassett and Lloyd, 1970Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
F+25. ± 1.?EIReese and Dibeler, 1956RDSH
FN+17.6 ± 0.42FEITarnovsky, Levin, et al., 1994LL
FN+17.49 ± 0.022FPIPECORuede, Troxler, et al., 1993LL
FN+17.50 ± 0.092FPIBaumgartel, Jochims, et al., 1989LL
FN+17.64 ± 0.082FEIDudin, Baluev, et al., 1979LLK
NF+17.54 ± 0.022FPIDibeler and Walker, 1969RDSH
NF+17.9 ± 0.32FEIReese and Dibeler, 1956RDSH
F2N+14.5 ± 0.4FEITarnovsky, Levin, et al., 1994LL
F2N+15.2 ± 0.3FEITarnovsky, Levin, et al., 1994LL
F2N+13.71 ± 0.01FPIPECORuede, Troxler, et al., 1993LL
F2N+14.10 ± 0.01FPIBerkowitz, Greene, et al., 1984LBLHLM
F2N+14.14 ± 0.05FEIDudin, Baluev, et al., 1979LLK
NF2+14.12 ± 0.01FPIDibeler and Walker, 1969RDSH
N+23.1 ± 0.2?EIDudin, Baluev, et al., 1979LLK
N+22.2 ± 0.2?EIReese and Dibeler, 1956RDSH

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

Methyl cation + Nitrogen trifluoride = (Methyl cation bullet Nitrogen trifluoride)

By formula: CH3+ + F3N = (CH3+ bullet F3N)

Quantity Value Units Method Reference Comment
Deltar224.kJ/molPHPMSMcMahon, Heinis, et al., 1988gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 202. kJ/mol; Foster, Williamson, et al., 1974; M

Fluorine anion + Nitrogen trifluoride = (Fluorine anion bullet Nitrogen trifluoride)

By formula: F- + F3N = (F- bullet F3N)

Quantity Value Units Method Reference Comment
Deltar30.1 ± 1.3kJ/molTDAsHiraoka, Shimizu, et al., 1995gas phase; B

IR Spectrum

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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: Coblentz Society, Inc.

Gas Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOC.
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 08760
Date 1964
Name(s) N,N,N-trifluoroamine
NITROGEN FLUORIDE
State GAS (50 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg)
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters GRATING CHANGED AT 5.0, 7.5, 15.0 MICRON
Path length 5 CM
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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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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 279

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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 Sym str 1032  B 1032 S gas 1050 liq.
a1 2 Sym deform 647  B 647 W gas 667 liq.
e 3 Deg str 907  C 907 S gas 905 liq.
e 4 Deg deform 492  B 492 W gas 515 liq.

Source: Shimanouchi, 1972

Notes

SStrong
WWeak
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Site Links, 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]

Streng, 1971
Streng, A.G., Miscibility and Compatibility of Some Liquid and Solidified Gases at Low Temperature, J. Chem. Eng. Data, 1971, 16, 357. [all data]

Menzel and Mohry, 1933
Menzel, W.; Mohry, F., Vapor pressure of CF(4) and NF(3) and the triple point of CF(4)., Z. Anorg. Allg. Chem., 1933, 210, 257. [all data]

McMahon, Heinis, et al., 1988
McMahon, T.; Heinis, T.; Nicol, G.; Hovey, J.K.; Kebarle, P., Methyl Cation Affinities, J. Am. Chem. Soc., 1988, 110, 23, 7591, https://doi.org/10.1021/ja00231a002 . [all data]

Foster, Williamson, et al., 1974
Foster, M.S.; Williamson, A.D.; Beauchamp, J.L., Photoionization mass spectrometry of trans-azomethane, Int. J. Mass Spectrom. Ion Phys., 1974, 15, 429. [all data]

Hiraoka, Shimizu, et al., 1995
Hiraoka, K.; Shimizu, A.; Minamitsu, A.; Nasu, M.; Fujimaki, S.; Yamabe, S., The small binding energies of the negative cluster ions: SF5-(SF6)1, SF6-(SF6)1 and F-(SF6)n (n=1 and 2), in the gas phase, Chem. Phys. Lett., 1995, 241, 5-6, 623, https://doi.org/10.1016/0009-2614(95)00676-U . [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]

Sinke, 1966
Sinke, G.C., The heat of reaction of nitrogen trifluoride and hexafluoroethane, J. Phys. Chem., 1966, 70, 1326-1327. [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]

Hiraoka, Nasu, et al., 1995
Hiraoka, K.; Nasu, M.; Fujimaki, S., Gas-Phase Positive and Negative Ion - Molecule Reactions in NF3, J. Phys. Chem., 1995, 99, 15822. [all data]

Tarnovsky, Levin, et al., 1994
Tarnovsky, V.; Levin, A.; Becker, K.; Basner, R.; Schmidt, M., Electron impact ionization of the NF3 molecule, Int. J. Mass Spectrom. Ion Processes, 1994, 133, 175. [all data]

Ruede, Troxler, et al., 1993
Ruede, R.; Troxler, H.; Beglinger, C.; Jungen, M., The dissociation energies of the positive ions NH3+, NF3+, PH3+, PF3+ and PCl3+, Chem. Phys. Lett., 1993, 203, 477. [all data]

Berkowitz and Greene, 1984
Berkowitz, J.; Greene, J.P., The barrier to inversion in NF3+, J. Chem. Phys., 1984, 81, 3383. [all data]

Dudin, Baluev, et al., 1979
Dudin, A.V.; Baluev, A.V.; Gorokhov, L.N., A mass spectrometric investigation of nitrogen trifluoride by the electron shock method, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1979, 28, 1996. [all data]

Basset and Lloyd, 1972
Basset, P.J.; Lloyd, D.R., Photoelectron spectra of halides. Part III. Trifluorides and oxide trifluorides of nitrogen and phosphorus, and phosphorus oxide trichloride, J. Chem. Soc. Dalton Trans., 1972, 248. [all data]

Muller and Fenderl, 1971
Muller, J.; Fenderl, K., Reaktionen des «pi»-Cyclopentadienyl-Mangantricarbonyl-Kations mit einfachen Fluorverbindungen in der gasphase, Chem. Ber., 1971, 104, 2207. [all data]

Dibeler and Walker, 1969
Dibeler, V.H.; Walker, J.A., Mass spectrometric study of photoionization. XIV. Nitrogen trifluoride and trifluoramine oxide, Inorg. Chem., 1969, 8, 1728. [all data]

Baumgartel, Jochims, et al., 1989
Baumgartel, H.; Jochims, H.-W.; Ruhl, E.; Bock, H.; Dammel, R.; Minkwitz, J.; Nass, R., Photoelectron and photoionization mass spectra of the fluoramines NH3-nFn1, Inorg. Chem., 1989, 28, 943. [all data]

Potts, Lempka, et al., 1970
Potts, A.W.; Lempka, H.J.; Streets, D.G.; Price, W.C., Photoelectron spectra of the halides of elements in groups III, IV, V and VI, Phil. Trans. Roy. Soc. (London), 1970, A268, 59. [all data]

Bassett and Lloyd, 1970
Bassett, P.J.; Lloyd, D.R., The photoelectron spectra of nitrogen trifluoride and nitrogen oxide trifluoride, and a reassignment of the spectra of tetrafluorides of group IV, Chem. Phys. Lett., 1970, 6, 166. [all data]

Reese and Dibeler, 1956
Reese, R.M.; Dibeler, V.H., Ionization and dissociation of nitrogen trifluoride by electron impact, J. Chem. Phys., 1956, 24, 1175. [all data]

Berkowitz, Greene, et al., 1984
Berkowitz, J.; Greene, J.P.; Foropoulos, J., Jr.; Neskovic, O.M., Bonding and ionization energies of N-F and P-F compounds, J. Chem. Phys., 1984, 81, 6166. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Site Links, NIST Free Links, References