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, Phase change 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.
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 |
Phase change 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 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 |
---|---|---|---|---|---|
Tfus | 290.1 | K | N/A | Kondrat'ev and Strizhov, 1985 | Uncertainty assigned by TRC = 0.1 K; gamma phase; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 10.9 ± 0.2 | kcal/mol | N/A | Kondrat'ev and Strizhov, 1985 | Based on data from 290. to 318. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
11.2 | 290. | Kondrat'ev and Strizhov, 1985 | Based on data from 290. to 318. K.; AC |
7.74 | 368. | Abercromby and Tiley, 1963 | Based on data from 353. to 473. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
333. to 483. | 4.19944 | 892.175 | -103.564 | Abercromby and Tiley, 1963, 2 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
2.23 | 290.2 | AC | Kondrat'ev and Strizhov, 1989 | Based on data from 16. to 332. K.; AC |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change 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 |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) Tfus Fusion (melting) point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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