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
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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

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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)	202.3	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	194.9	kcal/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

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

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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

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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

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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

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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; T_start: 50. C; T_end: 230. C

Normal alkane RI, non-polar column, isothermal

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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

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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; T_start: 30. C; T_end: 150. C
Capillary	PONA	610.	Yang, Yang, et al., 2003	50. m/0.20 mm/0.50 μm, Helium, 2. K/min; T_start: 30. C; T_end: 170. C

Normal alkane RI, non-polar column, custom temperature program

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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

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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; T_end: 200. C

References

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

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, 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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AE	Appearance energy
IE (evaluated)	Recommended ionization energy