Chemical Properties of tert-Butyl Methyl disulfide (CAS 35166-82-6)

InChI

InChI=1S/C5H12S2/c1-5(2,3)7-6-4/h1-4H3

InChI Key

JEGYOGCWPYGLIB-UHFFFAOYSA-N

Formula

C5H12S2

SMILES

CSSC(C)(C)C

Molecular Weight¹

136.28

CAS

35166-82-6

Other Names

• Methyl tert-butyl disulphide
• Disulfide, tert-butyl methyl
• Methyl tert-butyl disulfide
• 2-Methyl-2-propyl methyl disulfide
• Disulfide, 1,1-dimethylethyl methyl
• 2,2-Dimethyl-3,4-dithiapentane
• Methyl t-butyl 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).
• IE : Ionization energy (eV).
• 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).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-112.00	kJ/mol	NIST
ΔfusH°	9.55	kJ/mol	Joback Calculated Property
ΔvapH°	43.94	kJ/mol	Relay (1.0) Calculated Property
IE	[8.40; 8.40]	eV
IE	8.40 ± 0.80	eV	NIST
IE	8.40 ± 0.80	eV	NIST
logPoct/wat	2.796		Crippen Calculated Property
McVol	114.010	ml/mol	McGowan Calculated Property
Inp	[950.00; 950.00]
Inp	950.00		NIST
Inp	950.00		NIST
Inp	950.00		NIST
Ip	[1238.00; 1238.00]
Ip	1238.00		NIST
Ip	1238.00		NIST
Tboil	416.93	K	Relay (1.0) Calculated Property
Tc	639.10	K	Relay (1.0) Calculated Property
Tfus	203.71	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[151.10; 331.93]	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			1.30700e+01
Coefficient B			5.93460e-01
Coefficient C			-3.39600e-04
Coefficient D			6.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	151.10	J/mol×K	273.00	Calculated Property
Cp,gas	183.40	J/mol×K	353.78	Calculated Property
Cp,gas	212.17	J/mol×K	434.56	Calculated Property
Cp,gas	237.61	J/mol×K	515.33	Calculated Property
Cp,gas	259.93	J/mol×K	596.11	Calculated Property
Cp,gas	279.34	J/mol×K	676.89	Calculated Property
Cp,gas	296.04	J/mol×K	757.67	Calculated Property
Cp,gas	310.23	J/mol×K	838.44	Calculated Property
Cp,gas	322.13	J/mol×K	919.22	Calculated Property
Cp,gas	331.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to tert-Butyl Methyl disulfide.

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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