1,3-Oxathiolane

Formula: C₃H₆OS
Molecular weight: 90.144
IUPAC Standard InChI: InChI=1S/C3H6OS/c1-2-5-3-4-1/h1-3H2
IUPAC Standard InChIKey: WJJSZTJGFCFNKI-UHFFFAOYSA-N
CAS Registry Number: 2094-97-5
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: 1,3-Oxathiole, dihydro-; 1,3-Oxothiolane
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
Options:
- Switch to calorie-based units

Gas phase ion energetics data

Go To: Top, Gas Chromatography, References, Notes

Data compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV)	Method	Reference
9. ± 0.05	EI	Conde-Caprace and Collin, 1972

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference
CHS⁺	12.9 ± 0.2	?	EI	Conde-Caprace and Collin, 1972
CH₂OS⁺	10.4 ± 0.3	C₂H₄	EI	Conde-Caprace and Collin, 1972
CH₂S⁺	12.5 ± 0.2	?	EI	Conde-Caprace and Collin, 1972
C₂H₃S⁺	12.3 ± 0.1	CH₂O+H	EI	Conde-Caprace and Collin, 1972
C₂H₄S⁺	10.5 ± 0.1	CH₂O	EI	Conde-Caprace and Collin, 1972
C₂H₅S⁺	10.4 ± 0.1	CHO	EI	Conde-Caprace and Collin, 1972
C₃H₅OS⁺	10.8 ± 0.1	H	EI	Conde-Caprace and Collin, 1972

Gas Chromatography

Go To: Top, Gas phase ion energetics data, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-101	130.	788.	Misharina and Golovnya, 1994	He; Column length: 50. m; Column diameter: 0.32 mm
Capillary	OV-101	150.	792.	Misharina and Golovnya, 1994	He; Column length: 50. m; Column diameter: 0.32 mm
Capillary	SE-52	130.	818.	Misharina and Golovnya, 1994	60. m/0.32 mm/2. μm, He
Capillary	SE-52	150.	832.	Misharina and Golovnya, 1994	60. m/0.32 mm/2. μm, He
Packed	Apiezon M	130.	806.	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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	OV-101	772.	Misharina and Golovnya, 1994	He, 50. C @ 0. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; T_end: 200. C
Capillary	SE-52	798.	Misharina and Golovnya, 1994	60. m/0.32 mm/2. μm, He, 50. C @ 0. min, 4. K/min; T_end: 200. C

References

Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes

Conde-Caprace and Collin, 1972
Conde-Caprace, G.; Collin, J.E., Ionization and dissociation of cyclic ethers thioethers by electron-impact. A comparison between 1,3-dioxolane, 1,3-dithiolane and 1,3-oxathiolane, Org. Mass Spectrom., 1972, 6, 415. [all data]

Misharina and Golovnya, 1994
Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 1994, 49, 4, 395-401. [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]

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
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.