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Sulfuryl fluoride


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-758.56kJ/molReviewChase, 1998Data last reviewed in June, 1971
Quantity Value Units Method Reference Comment
gas,1 bar283.61J/mol*KReviewChase, 1998Data last reviewed in June, 1971

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. - 1200.1200. - 6000.
A 39.63298106.9192
B 143.57860.630136
C -117.0968-0.124074
D 34.335370.008410
E -0.635612-7.751404
F -777.9269-811.2525
G 290.0951382.4490
H -758.5592-758.5592
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1971 Data last reviewed in June, 1971

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: William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Reference Comment
20.0175.Dykyj, Svoboda, et al., 1999Based on data from 160. - 233. K.

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

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 + Sulfuryl fluoride = (Fluorine anion bullet Sulfuryl fluoride)

By formula: F- + F2O2S = (F- bullet F2O2S)

Quantity Value Units Method Reference Comment
Deltar150. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Deltar126. ± 25.kJ/molTherGalembeck, Faigle, et al., 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar115.J/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Deltar115. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M

Methyl cation + Sulfuryl fluoride = (Methyl cation bullet Sulfuryl fluoride)

By formula: CH3+ + F2O2S = (CH3+ bullet F2O2S)

Quantity Value Units Method Reference Comment
Deltar231.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

C4H9+ + Sulfuryl fluoride = (C4H9+ bullet Sulfuryl fluoride)

By formula: C4H9+ + F2O2S = (C4H9+ bullet F2O2S)

Quantity Value Units Method Reference Comment
Deltar43.5kJ/molPHPMSSharma, Meza de Hojer, et al., 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar43.5J/mol*KPHPMSSharma, Meza de Hojer, et al., 1985gas phase; M

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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)13.04 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)605.5kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity580.5kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.77 ± 0.33IMRBArnold, Miller, et al., 2002B
<3.07998IMRBGalembeck, Faigle, et al., 1978EA: < F2. Computations indicate EA ca. 28 kcal/mol; B

Ionization energy determinations

IE (eV) Method Reference Comment
~13.0PEChadwick, Frost, et al., 1973LLK
13.04 ± 0.01PEDeKock, Lloyd, et al., 1972LLK
13.3 ± 0.1EIReese, Dibeter, et al., 1958RDSH
13.75PESolouki, Bock, et al., 1975Vertical value; LLK
13.75PESolouki, Bock, et al., 1972Vertical value; LLK
13.43PEMines, Thomas, et al., 1972Vertical value; LLK
13.55PEChadwick, Cornford, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
SOF+18.6 ± 0.1?EIReese, Dibeter, et al., 1958RDSH
O2FS+14.8 ± 0.5FEISullivan and Beauchamp, 1978LLK
SO2F+15.1 ± 0.2FEIReese, Dibeter, et al., 1958RDSH
SO+24.3 ± 0.32F+OEIReese, Dibeter, et al., 1958RDSH
SO2+19.9 ± 0.32F?EIReese, Dibeter, et al., 1958RDSH

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 + Sulfuryl fluoride = (Methyl cation bullet Sulfuryl fluoride)

By formula: CH3+ + F2O2S = (CH3+ bullet F2O2S)

Quantity Value Units Method Reference Comment
Deltar231.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

C4H9+ + Sulfuryl fluoride = (C4H9+ bullet Sulfuryl fluoride)

By formula: C4H9+ + F2O2S = (C4H9+ bullet F2O2S)

Quantity Value Units Method Reference Comment
Deltar43.5kJ/molPHPMSSharma, Meza de Hojer, et al., 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar43.5J/mol*KPHPMSSharma, Meza de Hojer, et al., 1985gas phase; M

Fluorine anion + Sulfuryl fluoride = (Fluorine anion bullet Sulfuryl fluoride)

By formula: F- + F2O2S = (F- bullet F2O2S)

Quantity Value Units Method Reference Comment
Deltar150. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Deltar126. ± 25.kJ/molTherGalembeck, Faigle, et al., 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar115.J/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Deltar115. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


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 19990

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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:   C2nu     Symmetry Number sigma = 2


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

a1 1 SO2 s-str 1269  C 1269 S gas 1270 M gas
a1 2 SF2 s-str 848  C 848 S gas 847 S gas
a1 3 SO2 scis 544  D 544.3 M gas 543 M gas
a1 4 SF2 scis 385  D 384.5 VW gas
a2 5 SF2 twist 388  C  ia 388 W gas
b1 6 SO2 a-str 1502  C 1502 S gas 1502 VW gas
b1 7 SO2 rock 553  D 552.8 M gas
b1 8 SF2 a-str 885  C 885 S gas 883 VW gas
b1 9 SO2 wag 539  D 539.4 M gas

Source: Shimanouchi, 1972

Notes

SStrong
MMedium
WWeak
VWVery weak
iaInactive
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

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

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B., Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements, J. Am. Chem. Soc., 1983, 105, 2944. [all data]

Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R., Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study, J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034 . [all data]

Galembeck, Faigle, et al., 1978
Galembeck, S.E.; Faigle, J.F.G.; Riveros, J.M., An. Acad. Brasil Cienc., 1978, 50, 1. [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]

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]

Sharma, Meza de Hojer, et al., 1985
Sharma, D.M.S.; Meza de Hojer, S.; Kebarle, P., Stabilities of halonium ions from a study of gas-phase equilibria R+ + XR' = (RXR')+, J. Am. Chem. Soc., 1985, 107, 13, 3757, https://doi.org/10.1021/ja00299a002 . [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]

Arnold, Miller, et al., 2002
Arnold, S.T.; Miller, T.M.; Viggiano, A.A., A combined experimental and theoretical study of sulfur oxyfluoride anion and neutral thermochemistry and reactivity, J. Phys. Chem. A, 2002, 106, 42, 9900-9909, https://doi.org/10.1021/jp020557w . [all data]

Chadwick, Frost, et al., 1973
Chadwick, D.; Frost, D.C.; Herring, F.G.; Katrib, A.; McDowell, C.A.; McLean, R.A.N., Photoelectron spectra of sulfuryl and thionyl halides, Can. J. Chem., 1973, 51, 1893. [all data]

DeKock, Lloyd, et al., 1972
DeKock, R.L.; Lloyd, D.R.; Hillier, I.H.; Saunders, V.R., Experimental and theoretical study of the electronic structures of sulphuryl fluoride and perchloryl fluoride, Proc. R. Soc. London A:, 1972, 328, 401. [all data]

Reese, Dibeter, et al., 1958
Reese, R.M.; Dibeter, V.H.; Franklin, J.L., Electron impact studies of sulfur dioxide and sulfuryl fluoride, J. Chem. Phys., 1958, 29, 880. [all data]

Solouki, Bock, et al., 1975
Solouki, B.; Bock, H.; Appel, R., Photoelektronenspektren und Molekuleigenschaften, XLV Schwefelsaure-Derivate X2SY2: Alkyl-, Vinyl- und Arylsulfone, Alkylsulfoimide und Sulfurylhalogenide, Chem. Ber., 1975, 108, 897. [all data]

Solouki, Bock, et al., 1972
Solouki, B.; Bock, H.; Appel, R., Sequence of orbitals in sulfones and sulfodiimides, Angew. Chem. Int. Ed. Engl., 1972, 11, 927. [all data]

Mines, Thomas, et al., 1972
Mines, G.W.; Thomas, R.K.; Thompson, H., Photoelectron spectra of compounds containing thionyl and sulphuryl groups, Proc. R. Soc. London A:, 1972, 329, 275. [all data]

Chadwick, Cornford, et al., 1972
Chadwick, D.; Cornford, A.B.; Frost, D.C.; Herring, F.G.; Katrib, A.; McDowell, C.A.; McLean, R.A.N., Photoelectron spectra of some dihalocompounds in Electron spectroscopy, ed. D.A. Shirley (North-Holland Publixhing Co, Amsterdam), 1972, 453. [all data]

Sullivan and Beauchamp, 1978
Sullivan, S.A.; Beauchamp, J.L., Positive and negative ion chemistry of sulfuryl halides, Int. J. Mass Spectrom. Ion Phys., 1978, 28, 69. [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]


Notes

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