Chemical Properties of Methyl sec-butyl disulphide (CAS 67421-87-8)

InChI

InChI=1S/C5H12S2/c1-4-5(2)7-6-3/h5H,4H2,1-3H3

InChI Key

QTWVOHZEDPQFTP-UHFFFAOYSA-N

Formula

C5H12S2

SMILES

CCC(C)SSC

Molecular Weight¹

136.28

CAS

67421-87-8

Other Names

• Methyl sec-butyl disulfide
• Disulfide, methyl 1-methylpropyl
• 3-Methyl-4,5-dithiahexane
• sec-Butyl methyl disulfide
• Disulfide, sec-butyl methyl
• Methyl 1-methylpropyl disulfide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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
ΔfH°gas	-103.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.44	kJ/mol	Joback Calculated Property
ΔvapH°	46.72	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.796		Crippen Calculated Property
McVol	114.010	ml/mol	McGowan Calculated Property
Inp	[1005.00; 1005.00]
Inp	1005.00		NIST
Inp	1005.00		NIST
Inp	1005.00		NIST
Ip	[1319.00; 1319.00]
Ip	1319.00		NIST
Ip	1319.00		NIST
Tboil	435.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[152.24; 331.00]	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			3.58610e+01
Coefficient B			4.73540e-01
Coefficient C			-1.71000e-04
Coefficient D			-7.40000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.24	J/mol×K	273.00	Calculated Property
Cp,gas	181.66	J/mol×K	353.78	Calculated Property
Cp,gas	208.74	J/mol×K	434.56	Calculated Property
Cp,gas	233.47	J/mol×K	515.33	Calculated Property
Cp,gas	255.81	J/mol×K	596.11	Calculated Property
Cp,gas	275.75	J/mol×K	676.89	Calculated Property
Cp,gas	293.26	J/mol×K	757.67	Calculated Property
Cp,gas	308.33	J/mol×K	838.44	Calculated Property
Cp,gas	320.91	J/mol×K	919.22	Calculated Property
Cp,gas	331.00	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl sec-butyl disulphide.

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.
These property values are available through the Cheméo API. A free account gives you an access key.