Sulfone, methyl phenyl
- Formula: C7H8O2S
- Molecular weight: 156.202
- IUPAC Standard InChI: InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
- IUPAC Standard InChIKey: JCDWETOKTFWTHA-UHFFFAOYSA-N
- CAS Registry Number: 3112-85-4
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Benzene, (methylsulfonyl)-; Methyl phenyl sulfone; Phenyl methyl sulfone; (Methylsulphonyl)benzene; Methyl phenyl sulphone; (Phenylsulfonyl)methane; (Methylsulfonyl)benzene; NSC 41587
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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
Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 812.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 780.3 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.5 | PE | Mohraz, Jian-qi, et al., 1981 | LLK |
| 9.85 | PE | Mohraz, Jian-qi, et al., 1981 | Vertical value; LLK |
| 9.74 | PE | Solouki, Bock, et al., 1975 | Vertical value; LLK |
De-protonation reactions
C7H7O2S- + =
By formula: C7H7O2S- + H+ = C7H8O2S
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1518. ± 9.6 | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1487. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
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 by: Robert C. Dunbar
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
+
= (
•
)
By formula: Li+ + C7H8O2S = (Li+ • C7H8O2S)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 213. | kJ/mol | CIDC | Buncel, Decouzon, et al., 1997 |
References
Go To: Top, Gas phase ion energetics data, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Mohraz, Jian-qi, et al., 1981
Mohraz, M.; Jian-qi, W.; Heilbronner, E.; Solladie-Cavallo, A.; Matloubi-Moghadam, F.,
11. Some comments on the conformations of methyl phenyl sulfides, sulfoxides and sulfones,
Helv. Chim. Acta, 1981, 64, 97. [all data]
Solouki, Bock, et al., 1975
Solouki, B.; Bock, H.; Appel, R.,
Photoelektronenspektren und Molekuleigenschaften, XLV Schwefelsaure-Derivate X2SY2: Alkyl-, Vinyl- und Arylsulfone, Alkylsulfoimide und Sulfurylhalogenide,
Chem. Ber., 1975, 108, 897. [all data]
Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
Can. J. Chem., 1978, 56, 1. [all data]
Buncel, Decouzon, et al., 1997
Buncel, E.; Decouzon, M.; Formento, A.; Gal, J.-F.; Herreros, M.; Li, L.; Maria, P.-C.,
Lithium-Cation and Proton Affinities of Sulfoxides and Sulfones: A Fourier Transform Ion Cyclotron Resonance Study,
J. Am. Soc. Mass Spectrom., 1997, 8, 3, 262, https://doi.org/10.1016/S1044-0305(96)00255-3
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
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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