1,3-Dithiolane
- Formula: C3H6S2
- Molecular weight: 106.210
- IUPAC Standard InChI: InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2
- IUPAC Standard InChIKey: IMLSAISZLJGWPP-UHFFFAOYSA-N
- CAS Registry Number: 4829-04-3
- 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-Dithiacyclopentane
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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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.0 ± 0.05 | EI | Conde-Caprace and Collin, 1972 | LLK |
| 8.77 | PE | Kobayashi, Gleiter, et al., 1977 | Vertical value; LLK |
| 8.75 | PE | Baker, Brisk, et al., 1976 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CHS+ | 13. ± 0.4 | CHS+CH4? | EI | Conde-Caprace and Collin, 1972 | LLK |
| CH2S+ | 11. ± 0.4 | ? | EI | Conde-Caprace and Collin, 1972 | LLK |
| CH2S2+ | 10.8 ± 0.2 | C2H4 | EI | Conde-Caprace and Collin, 1972 | LLK |
| CH3S+ | 11.4 ± 0.4 | ? | EI | Conde-Caprace and Collin, 1972 | LLK |
| C2H3S+ | 10.8 ± 0.4 | CH3S | EI | Conde-Caprace and Collin, 1972 | LLK |
| C2H4S+ | 11.2 ± 0.3 | CH2S | EI | Conde-Caprace and Collin, 1972 | LLK |
| C2H5S+ | 11.4 ± 0.3 | CHS | EI | Conde-Caprace and Collin, 1972 | LLK |
| C3H5+ | 10.8 ± 0.2 | S2H | EI | Conde-Caprace and Collin, 1972 | LLK |
| C3H5S+ | 10.5 ± 0.1 | SH | EI | Conde-Caprace and Collin, 1972 | LLK |
| C3H5S2+ | 11.2 ± 0.2 | H | EI | Conde-Caprace and Collin, 1972 | LLK |
| S2+ | 10.7 ± 0.1 | CH2=CHCH3 | EI | Conde-Caprace and Collin, 1972 | LLK |
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 |
|---|---|---|---|---|---|
| Capillary | OV-101 | 130. | 978. | Misharina and Golovnya, 1994 | He; Column length: 50. m; Column diameter: 0.32 mm |
| Capillary | OV-101 | 150. | 994. | Misharina and Golovnya, 1994 | He; Column length: 50. m; Column diameter: 0.32 mm |
| Capillary | SE-52 | 130. | 1018. | Misharina and Golovnya, 1994 | 60. m/0.32 mm/2. μm, He |
| Capillary | SE-52 | 150. | 1036. | Misharina and Golovnya, 1994 | 60. m/0.32 mm/2. μm, He |
| Packed | Apiezon M | 130. | 1013. | 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 | SE-52 | 1006. | Misharina and Golovnya, 1994 | 60. m/0.32 mm/2. μm, He, 50. C @ 0. min, 4. K/min; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | Apiezon M | 1014. | Golovnya, Misharina, et al., 1983 | N2, Chromosorb W AW/DMCS; Column length: 5.6 m; Program: 60C(7min), 100C(7min), 150C isothermal |
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, 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]
Kobayashi, Gleiter, et al., 1977
Kobayashi, M.; Gleiter, R.; Coffen, D.L.; Bock, H.; Schulz, W.; Stein, U.,
Spiroconjugation in orthothiocarbonates,
Tetrahedron, 1977, 33, 433. [all data]
Baker, Brisk, et al., 1976
Baker, A.D.; Brisk, M.A.; Venanzi, T.J.; Kwon, Y.S.; Sadka, S.,
Spiroconjugation involving sulfur 3p atomic orbitals,
Tetrahedron Lett., 1976, 38, 3415. [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]
Golovnya, Misharina, et al., 1983
Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A.,
Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma,
Nahrung, 1983, 27, 3, 237-249, https://doi.org/10.1002/food.19830270314
. [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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