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1,2-Ethanedithiol

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Gas phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-2.23 ± 0.26kcal/molCcbMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol

Condensed phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-12.91 ± 0.26kcal/molCcbMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol
Quantity Value Units Method Reference Comment
Deltacliquid-668.00 ± 0.22kcal/molCcbMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil419.2KN/AWeast and Grasselli, 1989BS
Tboil419.2KN/AMajer and Svoboda, 1985 
Tboil418.KN/AZinner, 1953Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Deltavap10.68kcal/molN/AMajer and Svoboda, 1985 
Deltavap10.68 ± 0.03kcal/molVMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol; ALS
Deltavap10.7kcal/molN/AMansson and Sunner, 1962DRB
Deltavap10.7kcal/molN/AMansson and Sunner, 1962AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Reference
9.065419.2Majer and Svoboda, 1985

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C2H6S2+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.3PIButler, Baer, et al., 1983LBLHLM
9.0PEKimura, Katsumata, et al., 1981LLK
9.35PEKimura, Katsumata, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5S+10.4 ± 0.15SHEIBroer, Weringa, et al., 1979LLK

IR Spectrum

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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

Spectrum

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Mass 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-IW-5648
NIST MS number 229841

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

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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 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
PackedApiezon M130.844.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedSE-30110.801.Möckel and Zolg, 1977Chromosorb W AW (80-100 mesh); Column length: 2. m

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryApiezon M844.Zhu, Wang, et al., 2007Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M110.1344.Möckel and Zolg, 1977He, Chromosorb W AW (80-100 mesh); Column length: 6. m

Kovats' RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPEG-20M1348.Zhu, Wang, et al., 2007Program: not specified

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-5815.Engel and Schieberle, 200230. m/0.32 mm/0.25 «mu»m, He; Program: 40C (2min) => 40C/min => 60C (1min) => 6C/min => 230C (15min)

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryFFAP1330.Engel and Schieberle, 200230. m/0.32 mm/0.25 «mu»m, He; Program: 40C (2min) => 40C/min => 60C (1min) => 6C/min => 230C (15min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101805.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1318.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Mansson and Sunner, 1962
Mansson, M.; Sunner, S., Heats of combustion and formation of the n-Alkane-«alpha»«omega»-dithiols from ethane through pentane, Acta Chem. Scand., 1962, 16, 1863-1869. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Zinner, 1953
Zinner, H., Perparation of Mercaptans, Chem. Ber., 1953, 86, 825. [all data]

Butler, Baer, et al., 1983
Butler, J.J.; Baer, T.; Evans, S.A., Jr., Energetics and structures of organosulfur ions: CH3SSCH3+, CH3SS+, C2H5S+, and CH2SH+, J. Am. Chem. Soc., 1983, 105, 3451. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Broer, Weringa, et al., 1979
Broer, W.J.; Weringa, W.D.; Nieuwpoort, W.C., Rearrangements and fragmentations of [C2H5S]+ ions, Org. Mass Spectrom., 1979, 14, 543. [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]

Möckel and Zolg, 1977
Möckel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 1977, 285, 1, 45-46, https://doi.org/10.1007/BF00446017 . [all data]

Zhu, Wang, et al., 2007
Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova´ ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 2007, 65, 11-12, 719-724, https://doi.org/10.1365/s10337-007-0237-3 . [all data]

Engel and Schieberle, 2002
Engel, W.; Schieberle, P., Identification and quantitation of key aroma compounds formed in Maillard-type reactions of fructose with cysteamine or isothiaproline (1,3-thiazolidine-2-carboxylic acid), J. Agric. Food Chem., 2002, 50, 19, 5394-5399, https://doi.org/10.1021/jf0203186 . [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References