Sulfuryl fluoride
- Formula: F2O2S
- Molecular weight: 102.061
- IUPAC Standard InChI: InChI=1S/F2O2S/c1-5(2,3)4
- 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
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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 |
|---|---|---|---|---|---|
| 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. - 1200. | 1200. - 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
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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
| ΔvapH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 4.78 | 175. | Dykyj, Svoboda, et al., 1999 | Based 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
+
= (
•
)
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 |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS (2.1 mmHg DILUTED TO A TOTAL PRESSURE OF 600 mmHg WITH N2); PERKIN-ELMER 180; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- GAS (2.1 mmHg, N2 ADD, TOTAL PRESSURE 600 mmHg); PERKIN-ELMER 180; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 1 CM-1 AT 4000 cm-1 resolution
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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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| 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 |
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: C2ν Symmetry Number σ = 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
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| ia | Inactive |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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]
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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References
- Symbols used in this document:
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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