sulphur trioxide
- Formula: O3S
- Molecular weight: 80.063
- IUPAC Standard InChIKey: AKEJUJNQAAGONA-UHFFFAOYSA-N
- CAS Registry Number: 7446-11-9
- 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: Sulfur trioxide
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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 | -94.591 | kcal/mol | Review | Chase, 1998 | Data last reviewed in September, 1965 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 61.370 | cal/mol*K | Review | Chase, 1998 | Data 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 (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 | 5.742120 | 19.59610 |
B | 28.55179 | 0.148718 |
C | -22.55900 | -0.029264 |
D | 6.444162 | 0.001982 |
E | -0.028087 | -1.602220 |
F | -97.47911 | -104.6030 |
G | 60.59240 | 79.09331 |
H | -94.59020 | -94.59020 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in September, 1965 | Data last reviewed in September, 1965 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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 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
By formula: (FO3S • 4294967295O3S) + O3S = FO3S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 81.6 ± 3.3 | kcal/mol | Ther | Viggiano, Henchman, et al., 1992 | gas phase; B |
ΔrH° | <116.6 ± 4.5 | kcal/mol | CIDT | Hao, Gilbert, et al., 2006 | gas phase; B |
ΔrH° | 78. ± 10. | kcal/mol | IMRB | Larson and McMahon, 1985 | 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 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 71. ± 10. | kcal/mol | IMRB | Larson and McMahon, 1985 | 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 |
(CAS Reg. No. 14996-02-2 • 4294967295) + = CAS Reg. No. 14996-02-2
By formula: (CAS Reg. No. 14996-02-2 • 4294967295O3S) + O3S = CAS Reg. No. 14996-02-2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 103.4 ± 5.5 | kcal/mol | N/A | Wang, Nicholas, et al., 2000 | gas phase; Lit BDE seems too weak. This plus Viggiano, Henchman, et al., 1992 gives BDE=106; B |
By formula: Cl- + O3S = (Cl- • O3S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 53.8 ± 3.1 | kcal/mol | CIDT | Hao, Gilbert, et al., 2006 | gas phase; 0K threshold 53.0 kcal/mol. scaled to 298K with B3LYP data.; B |
By formula: (O4S- • 4294967295O3S) + O3S = O4S-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 107.6 ± 5.2 | kcal/mol | N/A | Wang, Nicholas, et al., 2000 | gas phase; B |
+ = C8H18O4S
By formula: C8H18O + O3S = C8H18O4S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22. ± 0.5 | kcal/mol | Cm | Markitanova, Barsukov, et al., 1981 | liquid phase; solvent: Dichloromethane; ALS |
By formula: F- + O3S = (F- • O3S)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 78. ± 10. | kcal/mol | ICR | Larson and McMahon, 1985 | gas phase; bracketing; M |
+ = IO3S-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.5 ± 2.1 | kcal/mol | CIDT | Hao, Gilbert, et al., 2006 | gas phase; B |
+ = BrO3S-
By formula: Br- + O3S = BrO3S-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 42.8 ± 2.6 | kcal/mol | CIDT | Hao, Gilbert, et al., 2006 | gas phase; B |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, 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:
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 ± 0.04 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 140.6 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 133.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
1.90 ± 0.10 | IMRB | Gleason, 1987 | See also Dobrin, Boo, et al., 2000; B |
2.064 ± 0.085 | R-A | Rudny, Sidorov, et al., 1985 | EA is calculated at 298 K.; value altered from reference due to conversion from electron convention to ion convention; B |
1.70 ± 0.15 | NBIE | Rothe, Tang, et al., 1975 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
13.15 ± 0.05 | EI | Snow and Thomas, 1990 | LL |
13.2 ± 0.2 | EI | Smith and Stevenson, 1981 | LLK |
12.82 ± 0.01 | PE | Lloyd, Roberts, et al., 1976 | LLK |
12.81 ± 0.03 | PE | Alderdice and Dixon, 1976 | LLK |
12.82 ± 0.03 | PE | Mines and Thomas, 1974 | LLK |
12.73 ± 0.05 | PE | DeKock and Lloyd, 1973 | LLK |
11.0 ± 0.5 | EI | Ficalora, Uy, et al., 1968 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
OS+ | 15.1 ± 0.1 | O2 | EI | Snow and Thomas, 1990 | LL |
OS+ | 14.8 ± 0.2 | O2 | EI | Smith and Stevenson, 1981 | LLK |
O2+ | 16.8 ± 0.5 | SO | EI | Smith and Stevenson, 1981 | LLK |
O2S+ | 18.4 ± 0.1 | O | EI | Snow and Thomas, 1990 | LL |
O2S+ | 18.3 ± 0.4 | O | EI | Smith and Stevenson, 1981 | LLK |
S+ | 20.3 ± 0.5 | O2+O | EI | Smith and Stevenson, 1981 | LLK |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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