Ethane, (methylthio)-
- Formula: C3H8S
- Molecular weight: 76.161
- IUPAC Standard InChI: InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
- IUPAC Standard InChIKey: WXEHBUMAEPOYKP-UHFFFAOYSA-N
- CAS Registry Number: 624-89-5
- 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: Sulfide, ethyl methyl; (Methylthio)ethane; Ethyl methyl sulfide; Methyl ethyl sulfide; 2-Thiabutane; Ethyl methyl sulphide; C2H5SCH3; 1-(Methylsulfanyl)ethane; Methyl ethyl sulphide
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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 C3H8S+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 8.55 ± 0.01 | eV | N/A | N/A | L |
| Quantity | Value | Units | Method | Reference | Comment |
| Proton affinity (review) | 846.5 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 815.3 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.46 | CTS | Aloisi, Santini, et al., 1974 | LLK |
| 8.5 ± 0.1 | EI | Keyes and Harrson, 1968 | RDSH |
| 8.55 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
| 10.96 | EI | Vorob'ev, Furlei, et al., 1989 | Vertical value; LL |
| 8.54 | PE | Aue and Bowers, 1979 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CHS+ | 15.9 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| CH2S+ | 13.6 ± 0.3 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| CH3+ | 17.6 ± 0.5 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| CH3S+ | 14.7 ± 0.2 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| CH4S+ | 10.4 ± 0.1 | ? | EI | Keyes and Harrson, 1968 | RDSH |
| CH5S+ | 10.7 ± 0.3 | ? | EI | Keyes and Harrson, 1968 | RDSH |
| C2H2+ | 17.8 ± 0.5 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C2H3+ | 16.0 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C2H3S+ | 13.4 ± 0.4 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C2H5+ | 14.1 ± 0.2 | ? | EI | Hobrock and Kiser, 1962 | RDSH |
| C2H5S+ | 10.74 | CH3 | EI | Keyes and Harrson, 1968 | RDSH |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-2718 |
| NIST MS number | 230497 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 | DB-5 | 100. | 625.0 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
| Capillary | DB-5 | 120. | 638.2 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
| Capillary | DB-5 | 60. | 618.8 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
| Capillary | DB-5 | 80. | 621.9 | Miller and Bruno, 2003 | 30. m/0.25 mm/0.1 μm |
| Packed | Apiezon M | 130. | 616. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
| Packed | Apiezon M | 60. | 608. | Mikhailova, Gren, et al., 1985 | Chromosorb WAW; Column length: 2.1 m |
| Packed | Apiezon M | 130. | 616. | Golovnya, Garbuzov, et al., 1976 | N2, Chromosorb W; Column length: 2.1 m |
| Packed | Apiezon L | 130. | 623. | Martinu and Janák, 1970 |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Polyethylene Glycol | 130. | 859. | Golovnya, Garbuzov, et al., 1976 | N2, Chromosorb W; Column length: 2.1 m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 609. | Klesk and Qian, 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min) |
| Capillary | HP-5 | 609. | Engel, Baty, et al., 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 829. | Shimoda, Peralta, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 100. | 625. | Safa and Hadjmohannadi, 2005 | 30. m/0.25 mm/0.10 μm, Nitrogen |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 60. | 619. | Safa and Hadjmohannadi, 2005 | 30. m/0.25 mm/0.10 μm, Nitrogen |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 80. | 622. | Safa and Hadjmohannadi, 2005 | 30. m/0.25 mm/0.10 μm, Nitrogen |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | PONA | 620. | Yang, Wang, et al., 2003 | 50. m/0.20 mm/0.50 μm, 2. K/min; Tstart: 30. C; Tend: 150. C |
| Capillary | PONA | 610. | Yang, Yang, et al., 2003 | 50. m/0.20 mm/0.50 μm, Helium, 2. K/min; Tstart: 30. C; Tend: 170. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-5 | 614. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
| Capillary | PONA | 622. | Yang, Wang, et al., 2003 | 50. m/0.20 mm/0.50 μm; Program: not specified |
| Capillary | CP Sil 5 CB | 611. | Gijs, Piraprez, et al., 2000 | 50. m/0.32 mm/1.2 μm, He; Program: 33C (16.5min) => 2C/min => 160C => 20C/min => 200C (9min) |
| Capillary | Polydimethyl siloxanes | 605. | Zenkevich, 1998 | Program: not specified |
| Capillary | SE-52 | 617. | van Langenhove and Schamp, 1986 | Column length: 100. m; Column diameter: 0.50 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 859. | Girard and Durance, 2000 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 4. K/min; Tend: 200. C |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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]
Aloisi, Santini, et al., 1974
Aloisi, G.G.; Santini, S.; Sorriso, S.,
Molecular complexes of substituted diphenyl sulphides with π acceptors. Charge transfer spectra and ionization potentials of the donors,
J. Chem. Soc. Faraday Trans. 1, 1974, 70, 1908. [all data]
Keyes and Harrson, 1968
Keyes, B.G.; Harrson, A.G.,
The fragmentation of aliphatic sulfur compounds by electron impact,
J. Am. Chem. Soc., 1968, 90, 5671. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Vorob'ev, Furlei, et al., 1989
Vorob'ev, A.S.; Furlei, I.I.; Sultanov, A.S.; Khvostenko, V.I.; Leplyanin, G.V.; Derzhinskii, A.R.; Tolstikov, G.A.,
Mass spectrometry of reasonance capture of electrons and photoelectron spectroscopy of molecules of ethylene oxide, ethylene sulfide, and their derivatives,
Bull. Acad. Sci. USSR, Div. Chem. Sci., 1989, 1388. [all data]
Aue and Bowers, 1979
Aue, D.H.; Bowers, M.T.,
Chapter 9. Stabilities of positive ions from equilibrium gas phase basicity measurements
in Ions Chemistry,, ed. M.T. Bowers, 1979. [all data]
Hobrock and Kiser, 1962
Hobrock, B.G.; Kiser, R.W.,
Electron impact spectroscopy of sulfur compounds. I. 2-Thiabutane, 2-thiapentane, and 2,3-dithiabutane,
J. Phys. Chem., 1962, 66, 1648. [all data]
Miller and Bruno, 2003
Miller, K.E.; Bruno, T.J.,
Isothermal Kováts retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase,
J. Chromatogr. A, 2003, 1007, 1-2, 117-125, https://doi.org/10.1016/S0021-9673(03)00958-0
. [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]
Mikhailova, Gren, et al., 1985
Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V.,
Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol,
Nahrung, 1985, 29, 7, 671-680, https://doi.org/10.1002/food.19850290705
. [all data]
Golovnya, Garbuzov, et al., 1976
Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A.,
Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides,
Izv. Akad. Nauk Kaz. SSR Ser. Khim., 1976, 10, 2266-2270. [all data]
Martinu and Janák, 1970
Martinu, V.; Janák, J.,
Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides,
J. Chromatogr., 1970, 52, 69-75, https://doi.org/10.1016/S0021-9673(01)96545-8
. [all data]
Klesk and Qian, 2003
Klesk, K.; Qian, M.,
Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries,
J. Agric. Food Chem., 2003, 51, 11, 3436-3441, https://doi.org/10.1021/jf0262209
. [all data]
Engel, Baty, et al., 2002
Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N.,
Flavor-active compounds potentially implicated in cooked cauliflower acceptance,
J. Agric. Food Chem., 2002, 50, 22, 6459-6467, https://doi.org/10.1021/jf025579u
. [all data]
Shimoda, Peralta, et al., 1996
Shimoda, M.; Peralta, R.R.; Osajima, Y.,
Headspace gas analysis of fish sauce,
J. Agric. Food Chem., 1996, 44, 11, 3601-3605, https://doi.org/10.1021/jf960345u
. [all data]
Safa and Hadjmohannadi, 2005
Safa, F.; Hadjmohannadi, M.R.,
Use of topological indices of organic sulfur compounds in quantitative structure-retention relationship study,
QSAR Comb. Sci., 2005, 24, 9, 1026-1032, https://doi.org/10.1002/qsar.200530008
. [all data]
Yang, Wang, et al., 2003
Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y.,
Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector,
Petrochemical Technology (Shiyou Huagong), 2003, 32, 11, 995-998. [all data]
Yang, Yang, et al., 2003
Yang, Y.T.; Yang, H.Y.; Zong, B.N.; Lu, W.Z.,
determination and distribution of sulfur compounds in gasoline by gas chromatography-atomic emission detector,
Chinise J. Anal. Chem. (Fenxi Huaxue), 2003, 31, 10, 1153-1158. [all data]
Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L.,
Characterization of volatile effluents of livestock buildings by solid-phase microextraction,
Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349
. [all data]
Gijs, Piraprez, et al., 2000
Gijs, L.; Piraprez, G.; Perpète, P.; Spinnler, E.; Collin, S.,
Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition,
Food Chem., 2000, 69, 3, 319-330, https://doi.org/10.1016/S0956-7135(99)00111-5
. [all data]
Zenkevich, 1998
Zenkevich, I.G.,
The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds,
Zh. Anal. Khim. (Rus.), 1998, 53, 1, 43-49. [all data]
van Langenhove and Schamp, 1986
van Langenhove, H.; Schamp, N.,
Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety,
J. Chromatogr., 1986, 351, 65-75, https://doi.org/10.1016/S0021-9673(01)83473-7
. [all data]
Girard and Durance, 2000
Girard, B.; Durance, T.,
Headspace volatiles of sockeye and pink salmon as affected by retort process,
Food Chem. Toxicol., 2000, 65, 1, 34-39. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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