1,4-Oxathiane
- Formula: C4H8OS
- Molecular weight: 104.171
- IUPAC Standard InChI: InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2
- IUPAC Standard InChIKey: JBYHSSAVUBIJMK-UHFFFAOYSA-N
- CAS Registry Number: 15980-15-1
- 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: p-Thioxane; 1-Oxa-4-thiacyclohexane; 1,4-Oxathiin, 2,3,5,6-tetrahydro-; 1,4-Thioxane; Oxathiane; 1-Thia-4-oxacyclohexane; NSC 49179
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Gas phase ion energetics data
Go To: Top, Gas Chromatography, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C4H8OS+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.8 ± 0.05 | EI | Conde-Caprace and Collin, 1969 | RDSH |
| 8.67 | PE | Sweigart and Turner, 1972 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CHS+ | 14.1 | ? | EI | Conde-Caprace and Collin, 1969 | RDSH |
| CH2S+ | 12.2 ± 0.3 | ? | EI | Conde-Caprace and Collin, 1969 | RDSH |
| CH3S+ | 12.6 | ? | EI | Conde-Caprace and Collin, 1969 | RDSH |
| C2H3S+ | 12.6 | ? | EI | Conde-Caprace and Collin, 1969 | RDSH |
| C2H4OS+ | 10.2 ± 0.2 | C2H4 | EI | Conde-Caprace and Collin, 1969 | RDSH |
| C2H4S+ | 10.4 ± 0.3 | ? | EI | Conde-Caprace and Collin, 1969 | RDSH |
| C2H5S+ | 10.3 ± 0.2 | ? | EI | Conde-Caprace and Collin, 1969 | RDSH |
| C3H6S+ | 11. ± 0.1 | ? | EI | Conde-Caprace and Collin, 1969 | RDSH |
| C4H6S+ | 9.9 ± 0.1 | H2O | EI | Conde-Caprace and Collin, 1969 | RDSH |
Gas Chromatography
Go To: Top, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon M | 130. | 897. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1 | 851. | Kostiainen, 2000 | 15. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 10. K/min, 280. C @ 10. min |
| Capillary | SE-54 | 877. | Kostiainen, 2000 | 25. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 10. K/min, 280. C @ 10. min |
| Capillary | DB-1 | 857. | Hancock and Peters, 1991 | He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm |
| Capillary | DB-5 | 884.5 | Hancock and Peters, 1991 | He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm |
| Capillary | DB-1 | 851. | D'agostino and Provost, 1988 | 15. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 10. K/min, 300. C @ 5. min |
| Capillary | DB-5 | 880. | D'agostino and Provost, 1988 | 15. m/0.32 mm/0.25 μm, 50. C @ 2. min, 10. K/min, 300. C @ 5. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 851. | Tarjan, Nyiredy, et al., 1989 | Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Conde-Caprace and Collin, 1969
Conde-Caprace, G.; Collin, J.E.,
Ionization and dissociation of cyclic ethers and thioethers by electronimpact. A comparison between 1,4 dioxane, 1,4 dithiane and 1,4 oxathiane,
Org. Mass Spectrom., 1969, 2, 1277. [all data]
Sweigart and Turner, 1972
Sweigart, D.A.; Turner, D.W.,
Lone pair orbitals and their interactions studied by photoelectron spectroscopy. II. Equivalent orbitals in saturated oxygen and sulfur J. Heterocycl. Chem.,
J. Am. Chem. Soc., 1972, 94, 5599. [all data]
Garbuzov, Misharina, et al., 1985
Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V.,
Gas chromatographic retention indices for sulphur(II)-containing organic substances,
J. Anal. Chem. USSR (Engl. Transl.), 1985, 40, 4, 576-586. [all data]
Kostiainen, 2000
Kostiainen, O.,
Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention
in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s)., John Wiley Sons Ltd, Chichester, 2000, 963-979. [all data]
Hancock and Peters, 1991
Hancock, J.R.; Peters, G.R.,
Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography,
J. Chromatogr., 1991, 538, 2, 249-257, https://doi.org/10.1016/S0021-9673(01)88845-2
. [all data]
D'agostino and Provost, 1988
D'agostino, P.A.; Provost, L.R.,
Gas chromatographic retention indices of sulphur vesicants and related compounds,
J. Chromatogr., 1988, 436, 399-411, https://doi.org/10.1016/S0021-9673(00)94599-0
. [all data]
Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M.,
Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography,
J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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