Chemical Properties of Sesquimustard (CAS 3563-36-8)

InChI

InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2

InChI Key

AMGNHZVUZWILSB-UHFFFAOYSA-N

Formula

C6H12Cl2S2

SMILES

ClCCSCCSCCCl

Molecular Weight¹

219.19

CAS

3563-36-8

Other Names

• 1,2-Bis(2-chloroethylthio)ethane
• Ethane, 1,2-bis(2-chloro-ethylthio)-
• Ethane, 1,2-bis((2-chloroethyl)mercapto)-
• HSM 1
• Sesqui-mustard Q
• Sesquisulfur Mustard
• SM 1
• SSM
• TL 86
• Bis(2-chloroethylthio)ethane
• 1,2-Bis(«beta»-chloroethylthio)ethane
• 1,8-Dichloro-3,6-dithiaoctane
• 3,6-Dithia-1,8-octanedichloride
• Agent Q
• NSC 30025

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.95	kJ/mol	Joback Calculated Property
ΔvapH°	77.42	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.930		Crippen Calculated Property
McVol	152.580	ml/mol	McGowan Calculated Property
Inp	[1684.00; 1703.30]
Inp	1703.30		NIST
Inp	1689.48		NIST
Inp	1690.10		NIST
Inp	1694.00		NIST
Inp	1688.80		NIST
Inp	1688.80		NIST
Inp	1688.20		NIST
Inp	1684.00		NIST
Inp	1687.00		NIST
Inp	1703.00		NIST
Inp	1684.00		NIST
Inp	1703.00		NIST
Inp	1703.30		NIST
Inp	1688.80		NIST
Ip	[2619.90; 2619.90]
Ip	2619.90		NIST
Ip	2619.90		NIST
Tboil	558.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[200.58; 398.60]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.24160e+01
Coefficient B			5.76180e-01
Coefficient C			-2.63000e-04
Coefficient D			2.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	200.58	J/mol×K	273.00	Calculated Property
Cp,gas	234.36	J/mol×K	353.78	Calculated Property
Cp,gas	265.02	J/mol×K	434.56	Calculated Property
Cp,gas	292.64	J/mol×K	515.33	Calculated Property
Cp,gas	317.30	J/mol×K	596.11	Calculated Property
Cp,gas	339.06	J/mol×K	676.89	Calculated Property
Cp,gas	357.99	J/mol×K	757.67	Calculated Property
Cp,gas	374.18	J/mol×K	838.44	Calculated Property
Cp,gas	387.69	J/mol×K	919.22	Calculated Property
Cp,gas	398.60	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sesquimustard.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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