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Thionyl 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-543.92kJ/molReviewChase, 1998Data last reviewed in June, 1972
Quantity Value Units Method Reference Comment
gas,1 bar279.13J/mol*KReviewChase, 1998Data last reviewed in June, 1972

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 37.5763882.34740
B 107.84340.459746
C -100.1135-0.095348
D 33.687220.006730
E -0.411491-4.170608
F -560.4803-580.2371
G 294.2850361.0068
H -543.9200-543.9200
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1972 Data last reviewed in June, 1972

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 - R.L. Brown and S.E. Stein
AC - W.E. Acree, Jr., J.S. Chickos

Quantity Value Units Method Reference Comment
Tboil230. - 235.KN/APCR Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Reference Comment
23.7188.Dykyj, Svoboda, et al., 1999Based on data from 173. - 244. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
174.42 - 229.13.80303676.1-50.852Pace and Turnbull, 1965Coefficents calculated by NIST from author's data.

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 - M. M. Meot-Ner (Mautner) and S. G. Lias
B - J.E. Bartmess

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 + Thionyl fluoride = (Fluorine anion bullet Thionyl fluoride)

By formula: F- + F2OS = (F- bullet F2OS)

Quantity Value Units Method Reference Comment
Deltar150.kJ/molICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Deltar156.kJ/molICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Deltar156. ± 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
Quantity Value Units Method Reference Comment
Deltar101.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
Deltar126.kJ/molICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Deltar126. ± 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

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
115.2988.ICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M

CN- + Thionyl fluoride = (CN- bullet Thionyl fluoride)

By formula: CN- + F2OS = (CN- bullet F2OS)

Quantity Value Units Method Reference Comment
Deltar66.1 ± 4.2kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar130.J/mol*KN/ALarson, Szulejko, et al., 1988gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Deltar28.9 ± 2.1kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M

Chlorine anion + Thionyl fluoride = (Chlorine anion bullet Thionyl fluoride)

By formula: Cl- + F2OS = (Cl- bullet F2OS)

Quantity Value Units Method Reference Comment
Deltar71.5 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar96.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar42.7 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,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:
L - S.G. Lias

Data compiled as indicated in comments:
LLK - S.G. Lias, R.D. Levin, and S.A. Kafafi

Quantity Value Units Method Reference Comment
IE (evaluated)12.25 ± 0.05eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
12.3PECosta, Lloyd, et al., 1981LLK
12.58 ± 0.10EIHildenbrand, 1973LLK
12.25PEChadwick, Frost, et al., 1973LLK
12.19PEMines, Thomas, et al., 1972LLK
12.7PECosta, Lloyd, et al., 1981Vertical value; LLK
12.58PEBock and Solouki, 1974Vertical value; LLK
12.6PEChadwick, Cornford, et al., 1972Vertical value; LLK
12.58PEBock and Solouki, 1972Vertical 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 - J.E. Bartmess
M - M. M. Meot-Ner (Mautner) and S. 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

CN- + Thionyl fluoride = (CN- bullet Thionyl fluoride)

By formula: CN- + F2OS = (CN- bullet F2OS)

Quantity Value Units Method Reference Comment
Deltar66.1 ± 4.2kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar130.J/mol*KN/ALarson, Szulejko, et al., 1988gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Deltar28.9 ± 2.1kJ/molIMRELarson, Szulejko, et al., 1988gas phase; B,M

Chlorine anion + Thionyl fluoride = (Chlorine anion bullet Thionyl fluoride)

By formula: Cl- + F2OS = (Cl- bullet F2OS)

Quantity Value Units Method Reference Comment
Deltar71.5 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar96.J/mol*KN/ALarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(Cl-)t-C4H9OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar42.7 ± 8.4kJ/molIMRELarson and McMahon, 1985gas phase; B,M

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

By formula: F- + F2OS = (F- bullet F2OS)

Quantity Value Units Method Reference Comment
Deltar150.kJ/molICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Deltar156.kJ/molICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Deltar156. ± 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
Quantity Value Units Method Reference Comment
Deltar101.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
Deltar126.kJ/molICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Deltar126. ± 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

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
115.2988.ICRLarson and McMahon, 1985gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M

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 Spec Data Center, S.E. Stein, 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 627

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Vibrational and/or electronic energy levels

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), 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: T. Shimanouchi

Symmetry:   Cs     Symmetry Number sigma = 1


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

a' 1 SO str 1333  D 1340.8 S gas 1339.3 VS gas
a' 1 SO str 1333  D 1330.9 S gas 1329.9 VS gas FR(«nu»2+«nu»3)
a' 2 SF2 s-str 808  B 808.2 VS gas 808.3 VS gas
a' 3 OSF deform 530  B 530.4 M gas 529.6 S gas
a' 4 SF2 scis 378  D 377.8 W gas 379.5 W liq.
a 5 SF2 a-str 747  C 747.0 VS gas 746.8 W gas
a 6 OSF deform 393  D 392.5 W gas 398.6 M liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
B1~3 cm-1 uncertainty
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, 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]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [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]

Pace and Turnbull, 1965
Pace, E.L.; Turnbull, B.F., Thermodynamic Properties of Thionyl Fluoride from 13 ºK to its Boiling Point Entropy from Molecular and Spectroscopic Data, J. Chem. Phys., 1965, 43, 6, 1953-1957, https://doi.org/10.1063/1.1697059 . [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]

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]

Larson, Szulejko, et al., 1988
Larson, J.W.; Szulejko, J.E.; McMahon, T.B., Gas Phase Lewis Acid-Base Interactions. An Experimental Determination of Cyanide Binding Energies From Ion Cyclotron Resonance and High-Pressure Mass Spectrometric Equilibrium Measurements., J. Am. Chem. Soc., 1988, 110, 23, 7604, https://doi.org/10.1021/ja00231a004 . [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Costa, Lloyd, et al., 1981
Costa, N.C.V.; Lloyd, D.R.; Roberts, P.J.; Cruickshank, D.W.J.; Avramides, E.; Chablo, A.; Collins, G.A.D.; Dobson, B.; Hillier, I.H., Experimental and theoretical study of the electronic structures of thionyl fluoride, sulphur tetrafluoride and sulphur tetrafluoride Oxode, J. Chem. Soc. Faraday Trans. 2, 1981, 77, 899. [all data]

Hildenbrand, 1973
Hildenbrand, D.L., Mass spectrometric studies of some gaseous sulfur fluorides, J. Phys. Chem., 1973, 77, 897. [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]

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]

Bock and Solouki, 1974
Bock, H.; Solouki, B., Photoelektronenspektren und molekuleigenschaften, XXXV. Sulfoxide X2SO - beispiele fur den nutzen von korrelations - diagrammen bei der diskussion von substituenteneffekten und von geometrischen storungen, Chem. Ber., 1974, 107, 2299. [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]

Bock and Solouki, 1972
Bock, H.; Solouki, B., The sulfoxide bond, Angew. Chem. Int. Ed. Engl., 1972, 11, 436. [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, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, References