Chemical Properties of Butane, 3-methyl-1-(methylthio)- (CAS 13286-90-3)

InChI

InChI=1S/C6H14S/c1-6(2)4-5-7-3/h6H,4-5H2,1-3H3

InChI Key

ABIKQXWLJOURPN-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CSCCC(C)C

Molecular Weight¹

118.24

CAS

13286-90-3

Other Names

• (3-Methylbutyl) methyl sulfide
• 3-Methyl-1-(methylsulfanyl)butane
• 5-Methyl-2-thiahexane
• Methyl isopentyl sulfide
• Sulfide, isopentyl methyl

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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	0.3045		Relay (1.0) Calculated Property
ΔfG°	30.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-136.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.90	kJ/mol	Joback Calculated Property
ΔvapH°	43.93	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
logPoct/wat	2.396		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3195.54	kPa	Joback Calculated Property
Inp	[862.00; 880.00]
Inp	880.00		NIST
Inp	869.00		NIST
Inp	880.00		NIST
Inp	880.00		NIST
Inp	870.00		NIST
Inp	862.00		NIST
Inp	864.00		NIST
Inp	880.00		NIST
Inp	869.00		NIST
Tboil	411.31	K	Relay (1.0) Calculated Property
Tc	601.43	K	Relay (1.0) Calculated Property
Tfus	180.31	K	Relay (1.0) Calculated Property
Vc	0.401	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	[152.95; 356.00]	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			1.53520e+01
Coefficient B			5.74150e-01
Coefficient C			-2.65600e-04
Coefficient D			3.21000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.95	J/mol×K	273.00	Calculated Property
Cp,gas	186.65	J/mol×K	353.78	Calculated Property
Cp,gas	217.33	J/mol×K	434.56	Calculated Property
Cp,gas	245.09	J/mol×K	515.33	Calculated Property
Cp,gas	270.03	J/mol×K	596.11	Calculated Property
Cp,gas	292.25	J/mol×K	676.89	Calculated Property
Cp,gas	311.86	J/mol×K	757.67	Calculated Property
Cp,gas	328.95	J/mol×K	838.44	Calculated Property
Cp,gas	343.63	J/mol×K	919.22	Calculated Property
Cp,gas	356.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[304.92; 427.67]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.55217e+01
Coefficient B			-3.80046e+03
Coefficient C			-5.54500e+01
Temperature range, min.			304.92
Temperature range, max.			427.67
Pvap	1.33	kPa	304.92	Calculated Property
Pvap	2.94	kPa	318.56	Calculated Property
Pvap	5.98	kPa	332.20	Calculated Property
Pvap	11.41	kPa	345.84	Calculated Property
Pvap	20.52	kPa	359.48	Calculated Property
Pvap	35.09	kPa	373.11	Calculated Property
Pvap	57.42	kPa	386.75	Calculated Property
Pvap	90.38	kPa	400.39	Calculated Property
Pvap	137.43	kPa	414.03	Calculated Property
Pvap	202.65	kPa	427.67	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 3-methyl-1-(methylthio)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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