Mustard Gas

• Formula: C₄H₈Cl₂S
• Molecular weight: 159.077
• IUPAC Standard InChI: InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2 Copy

  
• IUPAC Standard InChIKey: QKSKPIVNLNLAAV-UHFFFAOYSA-N Copy
• CAS Registry Number: 505-60-2
• 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: Bis(2-chloroethyl) sulfide; Sulfur mustard; HD; Ethane, 1,1'-thiobis[2-chloro-; 1,1'-Thiobis(2-chloroethane); Yellow cross liquid; Kampfstoff "lost"; Yperite; 2,2'-Dichlorodiethyl sulfide; 1-Chloro-2-(β-chloroethylthio)ethane; Sulfur mustard gas; Schwefel-lost; Distilled mustard; Mustard HD; Gelbkreuz; S Lost; S Mustard; Mustard, sulfur; Mustard Vapor; Mustard; Sulfide, bis(2-chloroethyl); beta,beta'-Dichlorodiethyl sulfide; β,β'-Dichloroethyl sulfide; β-Chloroethylisobutyl sulfide; 2,2'-Dichloroethyl sulfide; Agent hd; Bis(β-chloroethyl) sulfide; Di(2-chloroethyl) sulfide; β,β-Dichloroethyl sulfide; Iprit; Kampstoff lost; Lost; S-Yperite; Senfgas; Yellow cross gas; Bis(2-chloroethyl) sulphide; Agent THD; THD
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Condensed phase thermochemistry data
  • Henry's Law data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
• Options:
  • Switch to calorie-based units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Condensed phase thermochemistry data

Go To: Top, Henry's Law data, 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Henry's Law data

Go To: Top, Condensed phase thermochemistry data, 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 compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Henry's Law 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

For Zoom

1.) Enter the desired X axis range (e.g., 100, 200)

2.) Check here for automatic Y scaling

3.) Press here to zoom

Additional Data

Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Henry's Law 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

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

View large format table.

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Normal alkane RI, non-polar column, temperature ramp

View large format table.

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

View large format table.

References

Go To: Top, Condensed phase thermochemistry data, Henry's Law 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.

John, 1975
John, W.H., The enthalpies of combustion and formation of 2,2'-dichloroethyl sulfide, J. Res. NBS, 1975, 79, 635-639. [all data]

Kostiainen, 2000
Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s)., John Wiley Sons Ltd, Chichester, 2000, 963-979. [all data]

Salehuddin, 1997
Salehuddin, S.M., Study of chemical warfare agens by retention index method with dual-channel high resolution gas chromatography and high performance liquid chromatography, J. Bangladesh Acad. Sci., 1997, 21, 2, 159-164. [all data]

Kaipainen, Kostiainen, et al., 1992
Kaipainen, A.; Kostiainen, O.; Riekkola, M.-L., Identification of chemical warfare agents in air samples using capillary column gas chromatography with three simultaneous detectors, J. Microcolumn Sep., 1992, 4, 3, 245-251, https://doi.org/10.1002/mcs.1220040311 . [all data]

Hancock and Peters, 1991
Hancock, J.R.; Peters, G.R., Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography, J. Chromatogr., 1991, 538, 2, 249-257, https://doi.org/10.1016/S0021-9673(01)88845-2 . [all data]

D'agostino and Provost, 1988
D'agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of sulphur vesicants and related compounds, J. Chromatogr., 1988, 436, 399-411, https://doi.org/10.1016/S0021-9673(00)94599-0 . [all data]

D'Agostino and Provost, 1985
D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 1985, 331, 47-54, https://doi.org/10.1016/0021-9673(85)80005-4 . [all data]

Hanaoka, Nomura, et al., 2006
Hanaoka, S.; Nomura, K.; Wada, T., Determination of mustard and lewisite related compounds in abandoned chemical weapons (Yellow shells) from sources in China and Japan, J. Chromatogr. A, 2006, 1101, 1-2, 268-277, https://doi.org/10.1016/j.chroma.2005.10.028 . [all data]

Mazurek, Witkiewicz, et al., 2001
Mazurek, M.; Witkiewicz, Z.; Popiel, S.; Sliwakowski, M., Capillary gas chromatography-atomic emission spectroscopy-mass spectrometry analysis of sulphur mustard and transformation products in a block recovered from the Baltic Sea, J. Chromatogr. A, 2001, 919, 1, 133-145, https://doi.org/10.1016/S0021-9673(01)00672-0 . [all data]

Staples, 2006
Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006, retrieved from http://www.estcal.com/TechPapers/Security/CWA-Libraries.pdf. [all data]

OPCW, 1997
OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997, retrieved from http://www.opcw.org/html/global/c_series/csp1/CI_DEC64.html. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Notes

Go To: Top, Condensed phase thermochemistry data, Henry's Law data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.