1,3-Propanedithiol


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
Δfgas-29.8 ± 1.2kJ/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
Δfliquid-79.5 ± 1.2kJ/molCcbMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol
Quantity Value Units Method Reference Comment
Δcliquid-3449.2 ± 1.1kJ/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
Tboil442.2KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Δvap49.66kJ/molN/AMajer and Svoboda, 1985 
Δvap49.7 ± 0.1kJ/molVMansson and Sunner, 1962hf298_H2SO4.115=-212.24 kcal/mol; ALS
Δvap49.7kJ/molN/AMansson and Sunner, 1962DRB
Δvap49.7kJ/molN/AMansson and Sunner, 1962AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
50.9353.N/ADykyj, Svoboda, et al., 1999Based on data from 338. to 446. K.; AC
41.6398.AStephenson and Malanowski, 1987Based on data from 377. to 446. K.; 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
B - John E. Bartmess

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

1,3-Propanedithiol + Iodine = 2Hydrogen iodide + 1,2-Dithiolane

By formula: C3H8S2 + I2 = 2HI + C3H6S2

Quantity Value Units Method Reference Comment
Δr-107.7kJ/molCmSunner, 1955liquid phase; solvent: Ethanol/water(90/10); ALS

C3H7S2- + Hydrogen cation = 1,3-Propanedithiol

By formula: C3H7S2- + H+ = C3H8S2

Quantity Value Units Method Reference Comment
Δr1429. ± 8.8kJ/molIMREKarty, Wu, et al., 2001gas phase; B

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

C3H7S2- + Hydrogen cation = 1,3-Propanedithiol

By formula: C3H7S2- + H+ = C3H8S2

Quantity Value Units Method Reference Comment
Δr1429. ± 8.8kJ/molIMREKarty, Wu, et al., 2001gas phase

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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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 NIST Mass Spectrometry Data Center
NIST MS number 341481

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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 M130.951.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedSE-30110.921.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 M951.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 20M110.1448.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-20M1457.Zhu, Wang, et al., 2007Program: not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101898.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-5861.Sinha, Guyer, et al., 1992He, 2. K/min; Column length: 30. m; Column diameter: 0.2 mm; Tstart: 30. C; Tend: 200. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, NIST Subscription 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-αω-dithiols from ethane through pentane, Acta Chem. Scand., 1962, 16, 1863-1869. [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]

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]

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]

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]

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

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]

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

Sinha, Guyer, et al., 1992
Sinha, N.K.; Guyer, D.E.; Gage, D.A.; Lira, C.T., Supercritical carbon dioxide extraction of onion flavors and their analysis by gas chromatography-mass spectrometry, J. Agric. Food Chem., 1992, 40, 5, 842-845, https://doi.org/10.1021/jf00017a027 . [all data]


Notes

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