Sulfuryl fluoride
- Formula: F2O2S
- Molecular weight: 102.061
- IUPAC Standard InChIKey: OBTWBSRJZRCYQV-UHFFFAOYSA-N
- CAS Registry Number: 2699-79-8
- 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: Sulfonyl fluoride; Sulfur dioxide difluoride; Sulfur fluoride oxide (SO2F2); Sulfuric oxyfluoride; Vikane; SO2F2; Fluorure de sulfuryle; Sulphuryl fluoride; UN 2191; Vikane fumigant; Sulfur difluoride dioxide; sulphuryl difluoride
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Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References, Notes
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 |
---|---|---|---|---|---|
ΔfH°gas | -181.30 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1971 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 67.784 | cal/mol*K | Review | Chase, 1998 | Data 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 (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. to 1200. | 1200. to 6000. |
---|---|---|
A | 9.472510 | 25.55430 |
B | 34.31611 | 0.150606 |
C | -27.98681 | -0.029654 |
D | 8.206351 | 0.002010 |
E | -0.151915 | -1.852631 |
F | -185.9290 | -193.8940 |
G | 69.33439 | 91.40751 |
H | -181.3000 | -181.3000 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1971 | Data last reviewed in June, 1971 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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: William E. Acree, Jr., James S. Chickos
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.78 | 175. | Dykyj, Svoboda, et al., 1999 | Based on data from 160. to 233. K. |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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:
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
By formula: F- + F2O2S = (F- • F2O2S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.8 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas 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 |
ΔrH° | 30.0 ± 6.0 | kcal/mol | Ther | Galembeck, Faigle, et al., 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.5 | cal/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 27.6 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas 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 |
By formula: CH3+ + F2O2S = (CH3+ • F2O2S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 55.3 | kcal/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 48.3 kcal/mol; Foster, Williamson, et al., 1974; M |
By formula: C4H9+ + F2O2S = (C4H9+ • F2O2S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.4 | kcal/mol | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 10.4 | cal/mol*K | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, Mass spectrum (electron ionization), References, Notes
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 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 144.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 138.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.77 ± 0.33 | IMRB | Arnold, Miller, et al., 2002 | B |
<3.07998 | IMRB | Galembeck, Faigle, et al., 1978 | EA: < F2. Computations indicate EA ca. 28 kcal/mol; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
~13.0 | PE | Chadwick, Frost, et al., 1973 | LLK |
13.04 ± 0.01 | PE | DeKock, Lloyd, et al., 1972 | LLK |
13.3 ± 0.1 | EI | Reese, Dibeter, et al., 1958 | RDSH |
13.75 | PE | Solouki, Bock, et al., 1975 | Vertical value; LLK |
13.75 | PE | Solouki, Bock, et al., 1972 | Vertical value; LLK |
13.43 | PE | Mines, Thomas, et al., 1972 | Vertical value; LLK |
13.55 | PE | Chadwick, Cornford, et al., 1972 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
SOF+ | 18.6 ± 0.1 | ? | EI | Reese, Dibeter, et al., 1958 | RDSH |
O2FS+ | 14.8 ± 0.5 | F | EI | Sullivan and Beauchamp, 1978 | LLK |
SO2F+ | 15.1 ± 0.2 | F | EI | Reese, Dibeter, et al., 1958 | RDSH |
SO+ | 24.3 ± 0.3 | 2F+O | EI | Reese, Dibeter, et al., 1958 | RDSH |
SO2+ | 19.9 ± 0.3 | 2F? | EI | Reese, Dibeter, et al., 1958 | RDSH |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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:
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
By formula: CH3+ + F2O2S = (CH3+ • F2O2S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 55.3 | kcal/mol | PHPMS | McMahon, Heinis, et al., 1988 | gas phase; switching reaction(CH3+)N2, Entropy change calculated or estimated, uses MCA(N2) = 48.3 kcal/mol; Foster, Williamson, et al., 1974; M |
By formula: C4H9+ + F2O2S = (C4H9+ • F2O2S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.4 | kcal/mol | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 10.4 | cal/mol*K | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
By formula: F- + F2O2S = (F- • F2O2S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.8 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas 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 |
ΔrH° | 30.0 ± 6.0 | kcal/mol | Ther | Galembeck, Faigle, et al., 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.5 | cal/mol*K | N/A | Larson and McMahon, 1983 | gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 27.6 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1983 | gas 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 |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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 |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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