Chemical Properties of 2-Chloroethyl methyl sulfide (CAS 542-81-4)

InChI

InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3

InChI Key

MYFKLQFBFSHBPA-UHFFFAOYSA-N

Formula

C3H7ClS

SMILES

CSCCCl

Molecular Weight¹

110.61

CAS

542-81-4

Other Names

• «beta»-Chloroethyl methyl sulfide
• Ethane, 1-chloro-2-(methylthio)-
• Hemisulfur mustard
• Sulfide, 2-chloroethyl methyl
• 1-Chloro-2-(methylthio)ethane
• 2-Methylthioethyl chloride
• 2-chloroethyl methyl sulphide

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[328.70; 333.20]	K	[4.00; 4.00]
Tboilr	328.70	K	4.00	NIST
Tboilr	333.20	K	4.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[103.03; 208.96]	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			3.26520e+01
Coefficient B			2.90010e-01
Coefficient C			-1.19600e-04
Coefficient D			5.90000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	103.03	J/mol×K	273.00	Calculated Property
Cp,gas	120.54	J/mol×K	353.78	Calculated Property
Cp,gas	136.58	J/mol×K	434.56	Calculated Property
Cp,gas	151.15	J/mol×K	515.33	Calculated Property
Cp,gas	164.28	J/mol×K	596.11	Calculated Property
Cp,gas	175.99	J/mol×K	676.89	Calculated Property
Cp,gas	186.29	J/mol×K	757.67	Calculated Property
Cp,gas	195.21	J/mol×K	838.44	Calculated Property
Cp,gas	202.76	J/mol×K	919.22	Calculated Property
Cp,gas	208.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Chloroethyl methyl sulfide.

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

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