Chemical Properties of n-Dodecylmethyl sulfide (CAS 3698-89-3)

InChI

InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3

InChI Key

KJWHJDGMOQJLGF-UHFFFAOYSA-N

Formula

C13H28S

SMILES

CCCCCCCCCCCCSC

Molecular Weight¹

216.43

CAS

3698-89-3

Other Names

• 1-(Methylsulfanyl)dodecane
• 1-Methylthiododecane
• 2-Thiatetradecane
• Dodecane, 1-(methylthio)-
• Dodecyl methyl sulfide
• Dodecyl methyl sulphide
• Methyl lauryl sulfide
• Methyl n-dodecyl sulfide
• NSC 87889
• Sulfide, dodecyl methyl

• 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).
• 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
ΔfG°	91.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-269.78	kJ/mol	Joback Calculated Property
ΔfusH°	33.56	kJ/mol	Joback Calculated Property
ΔvapH°	51.35	kJ/mol	Joback Calculated Property
log10WS	-5.15		Crippen Calculated Property
logPoct/wat	5.270		Crippen Calculated Property
McVol	210.380	ml/mol	McGowan Calculated Property
Pc	1667.33	kPa	Joback Calculated Property
Inp	[1620.00; 1620.00]
Inp	1620.00		NIST
Inp	1620.00		NIST
Inp	1620.00		NIST
I	[1858.00; 1858.00]
I	1858.00		NIST
I	1858.00		NIST
Tboil	565.62	K	Joback Calculated Property
Tc	742.46	K	Joback Calculated Property
Tfus	270.67	K	Joback Calculated Property
Vc	0.818	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[523.41; 619.17]	J/mol×K	[565.62; 742.46]
Cp,gas	523.41	J/mol×K	565.62	Joback Calculated Property
Cp,gas	541.20	J/mol×K	595.09	Joback Calculated Property
Cp,gas	558.24	J/mol×K	624.57	Joback Calculated Property
Cp,gas	574.54	J/mol×K	654.04	Joback Calculated Property
Cp,gas	590.11	J/mol×K	683.52	Joback Calculated Property
Cp,gas	604.99	J/mol×K	712.99	Joback Calculated Property
Cp,gas	619.17	J/mol×K	742.46	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[418.78; 568.39]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.61829e+01
Coefficient B			-5.14627e+03
Coefficient C			-9.50150e+01
Temperature range, min.			418.78
Temperature range, max.			568.39
Pvap	1.33	kPa	418.78	Calculated Property
Pvap	2.90	kPa	435.40	Calculated Property
Pvap	5.86	kPa	452.03	Calculated Property
Pvap	11.13	kPa	468.65	Calculated Property
Pvap	20.01	kPa	485.27	Calculated Property
Pvap	34.29	kPa	501.90	Calculated Property
Pvap	56.33	kPa	518.52	Calculated Property
Pvap	89.14	kPa	535.14	Calculated Property
Pvap	136.42	kPa	551.77	Calculated Property
Pvap	202.64	kPa	568.39	Calculated Property

Similar Compounds

Find more compounds similar to n-Dodecylmethyl sulfide.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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