Chemical Properties of Disulfide, isopentyl methyl (CAS 72437-56-0)

InChI

InChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3

InChI Key

XTTOMWDBKHINLK-UHFFFAOYSA-N

Formula

C6H14S2

SMILES

CSSCCC(C)C

Molecular Weight¹

150.31

CAS

72437-56-0

Other Names

• Methyl isopentyl disulphide
• Methyl i-amyl disulfide
• Disulfide, methyl 3-methylbutyl
• 2-Methyl-5,6-dithiaheptane
• Isopentyl methyl disulfide
• Methyl isopentyl disulfide
• Isoamyl methyl disulfide

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3297		Relay (1.0) Calculated Property
ΔfG°	63.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-112.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.03	kJ/mol	Joback Calculated Property
ΔvapH°	53.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
logPoct/wat	3.044		Crippen Calculated Property
McVol	128.100	ml/mol	McGowan Calculated Property
Pc	3257.86	kPa	Joback Calculated Property
Inp	[1102.00; 1102.00]
Inp	1102.00		NIST
Inp	1102.00		NIST
Ip	[1411.00; 1411.00]
Ip	1411.00		NIST
Ip	1411.00		NIST
Tboil	454.73	K	Relay (1.0) Calculated Property
Tc	660.81	K	Relay (1.0) Calculated Property
Tfus	195.33	K	Relay (1.0) Calculated Property
Vc	0.450	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.46; 382.59]	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			3.49520e+01
Coefficient B			5.68540e-01
Coefficient C			-2.25400e-04
Coefficient D			4.50000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.46	J/mol×K	273.00	Calculated Property
Cp,gas	208.08	J/mol×K	353.78	Calculated Property
Cp,gas	239.82	J/mol×K	434.56	Calculated Property
Cp,gas	268.70	J/mol×K	515.33	Calculated Property
Cp,gas	294.72	J/mol×K	596.11	Calculated Property
Cp,gas	317.91	J/mol×K	676.89	Calculated Property
Cp,gas	338.28	J/mol×K	757.67	Calculated Property
Cp,gas	355.84	J/mol×K	838.44	Calculated Property
Cp,gas	370.61	J/mol×K	919.22	Calculated Property
Cp,gas	382.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Disulfide, isopentyl methyl.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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