Chemical Properties of Methyl n-octyl sulfide (CAS 3698-95-1)

InChI

InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3

InChI Key

AHCJTMBRROLNHV-UHFFFAOYSA-N

Formula

C9H20S

SMILES

CCCCCCCCSC

Molecular Weight¹

160.32

CAS

3698-95-1

Other Names

• 2-Thiadecane
• Octane, 1-(methylthio)-
• Octyl methyl sulfide
• methyl octyl sulphide

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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.
• I : 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	0.4685		Relay (1.0) Calculated Property
ΔfG°	58.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-199.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.20	kJ/mol	Joback Calculated Property
ΔvapH°	57.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-4.60		Relay (1.0) Calculated Property
logPoct/wat	3.710		Crippen Calculated Property
McVol	154.020	ml/mol	McGowan Calculated Property
Pc	2345.09	kPa	Joback Calculated Property
Inp	[1217.00; 1217.00]
Inp	1217.00		NIST
Inp	1217.00		NIST
I	[1426.30; 1453.00]
I	1431.70		NIST
I	1426.30		NIST
I	1453.00		NIST
Tboil	482.46	K	Relay (1.0) Calculated Property
Tc	669.94	K	Relay (1.0) Calculated Property
Tfus	247.01	K	Relay (1.0) Calculated Property
Vc	0.588	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[330.44; 410.88]	J/mol×K	[474.10; 657.88]
Cp,gas	330.44	J/mol×K	474.10	Joback Calculated Property
Cp,gas	345.32	J/mol×K	504.73	Joback Calculated Property
Cp,gas	359.59	J/mol×K	535.36	Joback Calculated Property
Cp,gas	373.27	J/mol×K	565.99	Joback Calculated Property
Cp,gas	386.37	J/mol×K	596.62	Joback Calculated Property
Cp,gas	398.90	J/mol×K	627.25	Joback Calculated Property
Cp,gas	410.88	J/mol×K	657.88	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[368.92; 492.33]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.71675e+01
Coefficient B			-4.91594e+03
Coefficient C			-7.76900e+01
Temperature range, min.			368.92
Temperature range, max.			492.33
Pvap	1.33	kPa	368.92	Calculated Property
Pvap	2.85	kPa	382.63	Calculated Property
Pvap	5.70	kPa	396.34	Calculated Property
Pvap	10.77	kPa	410.06	Calculated Property
Pvap	19.35	kPa	423.77	Calculated Property
Pvap	33.25	kPa	437.48	Calculated Property
Pvap	54.92	kPa	451.19	Calculated Property
Pvap	87.52	kPa	464.91	Calculated Property
Pvap	135.11	kPa	478.62	Calculated Property
Pvap	202.67	kPa	492.33	Calculated Property

Similar Compounds

Find more compounds similar to Methyl n-octyl sulfide.

Sources

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

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