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sulphur trioxide

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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-395.77kJ/molReviewChase, 1998Data last reviewed in September, 1965
Quantity Value Units Method Reference Comment
gas,1 bar256.77J/mol*KReviewChase, 1998Data last reviewed in September, 1965

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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View table.

Temperature (K) 298. - 1200.1200. - 6000.
A 24.0250381.99008
B 119.46070.622236
C -94.38686-0.122440
D 26.962370.008294
E -0.117517-6.703688
F -407.8526-437.6590
G 253.5186330.9264
H -395.7654-395.7654
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in September, 1965 Data last reviewed in September, 1965

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus290.1KN/AKondrat'ev and Strizhov, 1985Uncertainty assigned by TRC = 0.1 K; gamma phase; TRC
Quantity Value Units Method Reference Comment
Deltavap45.5 ± 0.8kJ/molN/AKondrat'ev and Strizhov, 1985Based on data from 290. - 318. K.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Reference Comment
46.7290.Kondrat'ev and Strizhov, 1985Based on data from 290. - 318. K.; AC
32.4368.Abercromby and Tiley, 1963Based on data from 353. - 473. 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
333. - 483.4.20515892.175-103.564Abercromby and Tiley, 1963, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
9.35290.2ACKondrat'ev and Strizhov, 1989Based on data from 16. - 332. K.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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

(FO3S bullet 4294967295sulphur trioxide) + sulphur trioxide = FO3S

By formula: (FO3S bullet 4294967295O3S) + O3S = FO3S

Quantity Value Units Method Reference Comment
Deltar341. ± 14.kJ/molTherViggiano, Henchman, et al., 1992gas phase; B
Deltar<488. ± 19.kJ/molCIDTHao, Gilbert, et al., 2006gas phase; B
Deltar330. ± 42.kJ/molIMRBLarson and McMahon, 1985gas 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
Quantity Value Units Method Reference Comment
Deltar300. ± 42.kJ/molIMRBLarson and McMahon, 1985gas 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

(CAS Reg. No. 14996-02-2 bullet 4294967295sulphur trioxide) + sulphur trioxide = CAS Reg. No. 14996-02-2

By formula: (CAS Reg. No. 14996-02-2 bullet 4294967295O3S) + O3S = CAS Reg. No. 14996-02-2

Quantity Value Units Method Reference Comment
Deltar433. ± 23.kJ/molN/AWang, Nicholas, et al., 2000gas phase; Lit BDE seems too weak. This plus Viggiano, Henchman, et al., 1992 gives BDE=106; B

Chlorine anion + sulphur trioxide = (Chlorine anion bullet sulphur trioxide)

By formula: Cl- + O3S = (Cl- bullet O3S)

Quantity Value Units Method Reference Comment
Deltar225. ± 13.kJ/molCIDTHao, Gilbert, et al., 2006gas phase; 0K threshold 53.0 kcal/mol. scaled to 298K with B3LYP data.; B

(O4S- bullet 4294967295sulphur trioxide) + sulphur trioxide = O4S-

By formula: (O4S- bullet 4294967295O3S) + O3S = O4S-

Quantity Value Units Method Reference Comment
Deltar450. ± 22.kJ/molN/AWang, Nicholas, et al., 2000gas phase; B

1-Octanol + sulphur trioxide = C8H18O4S

By formula: C8H18O + O3S = C8H18O4S

Quantity Value Units Method Reference Comment
Deltar93. ± 2.kJ/molCmMarkitanova, Barsukov, et al., 1981liquid phase; solvent: Dichloromethane; ALS

Fluorine anion + sulphur trioxide = (Fluorine anion bullet sulphur trioxide)

By formula: F- + O3S = (F- bullet O3S)

Quantity Value Units Method Reference Comment
Deltar330. ± 42.kJ/molICRLarson and McMahon, 1985gas phase; bracketing; M

Iodide + sulphur trioxide = IO3S-

By formula: I- + O3S = IO3S-

Quantity Value Units Method Reference Comment
Deltar161. ± 8.8kJ/molCIDTHao, Gilbert, et al., 2006gas phase; B

Bromine anion + sulphur trioxide = BrO3S-

By formula: Br- + O3S = BrO3S-

Quantity Value Units Method Reference Comment
Deltar179. ± 11.kJ/molCIDTHao, Gilbert, et al., 2006gas phase; B

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

Error: Bad or missing data.


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:
LL - Sharon G. Lias and Joel F. Liebman
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

View reactions leading to O3S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)12.80 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)588.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity560.3kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.90 ± 0.10IMRBGleason, 1987See also Dobrin, Boo, et al., 2000; B
2.064 ± 0.085R-ARudny, Sidorov, et al., 1985EA is calculated at 298 K.; value altered from reference due to conversion from electron convention to ion convention; B
1.70 ± 0.15NBIERothe, Tang, et al., 1975B

Ionization energy determinations

IE (eV) Method Reference Comment
13.15 ± 0.05EISnow and Thomas, 1990LL
13.2 ± 0.2EISmith and Stevenson, 1981LLK
12.82 ± 0.01PELloyd, Roberts, et al., 1976LLK
12.81 ± 0.03PEAlderdice and Dixon, 1976LLK
12.82 ± 0.03PEMines and Thomas, 1974LLK
12.73 ± 0.05PEDeKock and Lloyd, 1973LLK
11.0 ± 0.5EIFicalora, Uy, et al., 1968RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
OS+15.1 ± 0.1O2EISnow and Thomas, 1990LL
OS+14.8 ± 0.2O2EISmith and Stevenson, 1981LLK
O2+16.8 ± 0.5SOEISmith and Stevenson, 1981LLK
O2S+18.4 ± 0.1OEISnow and Thomas, 1990LL
O2S+18.3 ± 0.4OEISmith and Stevenson, 1981LLK
S+20.3 ± 0.5O2+OEISmith and Stevenson, 1981LLK

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, 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 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Bromine anion + sulphur trioxide = BrO3S-

By formula: Br- + O3S = BrO3S-

Quantity Value Units Method Reference Comment
Deltar179. ± 11.kJ/molCIDTHao, Gilbert, et al., 2006gas phase; B

Chlorine anion + sulphur trioxide = (Chlorine anion bullet sulphur trioxide)

By formula: Cl- + O3S = (Cl- bullet O3S)

Quantity Value Units Method Reference Comment
Deltar225. ± 13.kJ/molCIDTHao, Gilbert, et al., 2006gas phase; 0K threshold 53.0 kcal/mol. scaled to 298K with B3LYP data.; B

Fluorine anion + sulphur trioxide = (Fluorine anion bullet sulphur trioxide)

By formula: F- + O3S = (F- bullet O3S)

Quantity Value Units Method Reference Comment
Deltar330. ± 42.kJ/molICRLarson and McMahon, 1985gas phase; bracketing; M

Iodide + sulphur trioxide = IO3S-

By formula: I- + O3S = IO3S-

Quantity Value Units Method Reference Comment
Deltar161. ± 8.8kJ/molCIDTHao, Gilbert, et al., 2006gas phase; B

(O4S- bullet 4294967295sulphur trioxide) + sulphur trioxide = O4S-

By formula: (O4S- bullet 4294967295O3S) + O3S = O4S-

Quantity Value Units Method Reference Comment
Deltar450. ± 22.kJ/molN/AWang, Nicholas, et al., 2000gas phase; B

Vibrational and/or electronic energy levels

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, 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: Takehiko Shimanouchi

Symmetry:   D3h     Symmetry Number sigma = 6


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

a1' 1 Sym str 1065  B  ia 1065 VS p gas
a2 2 Op-deform 498  B 497.55 M gas  ia
e' 3 Deg str 1391  A 1391.3 VS gas 1390 W gas
e' 4 Deg str 530  B 530.2 S gas 528 W gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
iaInactive
pPolarized
A0~1 cm-1 uncertainty
B1~3 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, 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]

Kondrat'ev and Strizhov, 1985
Kondrat'ev, S.N.; Strizhov, B.V., Zh. Fiz. Khim., 1985, 59, 2933. [all data]

Abercromby and Tiley, 1963
Abercromby, D.C.; Tiley, P.F., 937. The Condensed phases of sulphur trioxide. Part II. Vapour pressure of the liquid at temperatures up to the critical point, J. Chem. Soc., 1963, 4902, https://doi.org/10.1039/jr9630004902 . [all data]

Abercromby and Tiley, 1963, 2
Abercromby, D.C.; Tiley, P.F., The Condensed Phases of Sulphur Trioxide. Part II. Vapour Pressure of the Liquid at Temperatures up to the Critical Point, J. Chem. Soc., 1963, 4902-4904, https://doi.org/10.1039/jr9630004902 . [all data]

Kondrat'ev and Strizhov, 1989
Kondrat'ev, S.N.; Strizhov, B.V., Russ. J. Phys. Chem., 1989, 63, 656. [all data]

Viggiano, Henchman, et al., 1992
Viggiano, A.A.; Henchman, M.J.; Dale, F.; Deakyne, C.A.; Paulson, J.F., Gas-Phase Reactions of Weak Bronsted Bases I-, PO3-, HSO4-, FSO3-, and CF3SO3- with Strong Bronsted Acids H2SO4, FSO3H, and CF3SO3H - A Quantitative Study, J. Am. Chem. Soc., 1992, 114, 11, 4299, https://doi.org/10.1021/ja00037a039 . [all data]

Hao, Gilbert, et al., 2006
Hao, C.; Gilbert, T.M.; Sunderlin, L.S., The Bond Dissociation Energies of SO3-X- (X = F, Cl, Br, and I), Can. J. Chem., 2006, 83, 11, 2013-2019, https://doi.org/10.1139/v05-216 . [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]

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]

Wang, Nicholas, et al., 2000
Wang, X.B.; Nicholas, J.B.; Wang, L.S., Photoelectron spectroscopy and theoretical calculations of SO4- and HSO4-: Confirmation of high electron affinities of SO4 and HSO4, J. Phys. Chem. A, 2000, 104, 3, 504-508, https://doi.org/10.1021/jp992726r . [all data]

Markitanova, Barsukov, et al., 1981
Markitanova, L.I.; Barsukov, I.I.; Passet, B.V., Determination of heat of sulfation by calorimetric titration, J. Gen. Chem. USSR, 1981, 51, 1286-1289. [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]

Gleason, 1987
Gleason, J.F., as cited in 95MIL/VIG, Ph.D. dissertation, Univ. of Colorado,, 1987. [all data]

Dobrin, Boo, et al., 2000
Dobrin, S.; Boo, B.H.; Alconcel, L.S.; Continetti, R.E., Photoelectron spectroscopy of SO3- at 355 and 266 nm, J. Phys. Chem. A, 2000, 104, 46, 10695-10700, https://doi.org/10.1021/jp0025680 . [all data]

Rudny, Sidorov, et al., 1985
Rudny, E.B.; Sidorov, L.N.; Voyk, O.M., Heterolytic Dissociation of Potassium Sulfate in the Gas Phase and Heats of Formation for Trioxosulfate(1-), Tetraoxosulfate(1-), and Potassium Sulfate(KSO4-) Ions, High Temp., 1985, 23, 238. [all data]

Rothe, Tang, et al., 1975
Rothe, E.W.; Tang, S.Y.; Reck, G.P., Measurement of electron affinities of O3, SO2, and SO3 by collisional ionization, J. Chem. Phys., 1975, 62, 3829. [all data]

Snow and Thomas, 1990
Snow, K.B.; Thomas, T.F., Mass spectrum, ionization potential, and appearance potentials for fragment ions of sulfuric acid vapor, Int. J. Mass Spectrom. Ion Processes, 1990, 96, 49. [all data]

Smith and Stevenson, 1981
Smith, O.I.; Stevenson, J.S., Determination of cross sections for formation of parent and fragment ions by electron impact from SO2 and SO3, J. Chem. Phys., 1981, 74, 6777. [all data]

Lloyd, Roberts, et al., 1976
Lloyd, D.R.; Roberts, P.J.; Hillier, I.H.; Shenton, I.C., On the photoelectron spectrum of sulphur trioxide, Mol. Phys., 1976, 31, 1549. [all data]

Alderdice and Dixon, 1976
Alderdice, D.S.; Dixon, R.N., Photoelectron spectrum of sulphur trioxide, J. Chem. Soc. Faraday Trans. 2, 1976, 72, 372. [all data]

Mines and Thomas, 1974
Mines, G.W.; Thomas, R.K., The photoelectron spectrum of sulphur trioxide: Jahn-Teller distortion in SO3+, Proc. R. Soc. London A:, 1974, 336, 355. [all data]

DeKock and Lloyd, 1973
DeKock, R.L.; Lloyd, D.R., The HeIphotoelectron spectrum of sulphur trioxide, J. Chem. Soc. Dalton Trans., 1973, 526. [all data]

Ficalora, Uy, et al., 1968
Ficalora, P.J.; Uy, O.M.; Muenow, D.W.; Margrave, J.L., Mass spectrometric studies at high temperatures: XXIX. Thermal decomposition and sublimation of alkali metal sulfates, J. Am. Ceram. Soc., 1968, 51, 574. [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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Vibrational and/or electronic energy levels, NIST Free Links, References