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1,4-Butanedithiol

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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-50.5 ± 1.8kJ/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-105.8 ± 1.8kJ/molCcbMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol
Quantity Value Units Method Reference Comment
Deltacliquid-4102.2 ± 1.7kJ/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
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
Tboil468.7KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Deltavap55.1kJ/molN/AMajer and Svoboda, 1985 
Deltavap55.3 ± 0.4kJ/molVMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol; ALS
Deltavap55.3kJ/molN/AMansson and Sunner, 1962DRB
Deltavap55.3kJ/molN/AMansson and Sunner, 1962AC
Deltavap54.9kJ/molN/AMansson and Sunner, 1962AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
378.70.040Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
50.9362.AStephenson and Malanowski, 1987Based on data from 347. - 469. K. See also Dykyj, Svoboda, et al., 1999.; AC

Reaction 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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H9S2- + Hydrogen cation = 1,4-Butanedithiol

By formula: C4H9S2- + H+ = C4H10S2

Quantity Value Units Method Reference Comment
Deltar1439. ± 11.kJ/molG+TSKarty, Wu, et al., 2001gas phase; B
Quantity Value Units Method Reference Comment
Deltar1429. ± 8.8kJ/molIMREKarty, Wu, et al., 2001gas phase; B

1,4-Butanedithiol + Iodine = 2Hydrogen iodide + 1,2-Dithiane

By formula: C4H10S2 + I2 = 2HI + C4H8S2

Quantity Value Units Method Reference Comment
Deltar-123.2kJ/molCmSunner, 1955liquid phase; solvent: Ethanol/water(90/10); ALS

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 by: John E. Bartmess

De-protonation reactions

C4H9S2- + Hydrogen cation = 1,4-Butanedithiol

By formula: C4H9S2- + H+ = C4H10S2

Quantity Value Units Method Reference Comment
Deltar1439. ± 11.kJ/molG+TSKarty, Wu, et al., 2001gas phase
Quantity Value Units Method Reference Comment
Deltar1429. ± 8.8kJ/molIMREKarty, Wu, et al., 2001gas phase

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)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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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 NIST Mass Spectrometry Data Center, 1994
NIST MS number 133169

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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Karty, Wu, et al., 2001
Karty, J.M.; Wu, Y.S.; Brauman, J.I., The RS-center dot HSR hydrogen bond: Acidities of alpha,omega- dithiols and electron affinities of their monoradicals, J. Am. Chem. Soc., 2001, 123, 40, 9800-9805, https://doi.org/10.1021/ja0039684 . [all data]

Sunner, 1955
Sunner, S., Strain in 6,8-thioctic acid, Nature (London), 1955, 176, 217. [all data]


Notes

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