Chemical Properties of 1-Undecanethiol (CAS 5332-52-5)

InChI

InChI=1S/C11H24S/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

InChI Key

CCIDWXHLGNEQSL-UHFFFAOYSA-N

Formula

C11H24S

SMILES

CCCCCCCCCCCS

Molecular Weight¹

188.37

CAS

5332-52-5

Other Names

• 1-Undecylthiol
• Undecyl mercaptan

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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°	71.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-231.89	kJ/mol	Joback Calculated Property
ΔfusH°	28.29	kJ/mol	Joback Calculated Property
ΔvapH°	46.82	kJ/mol	Joback Calculated Property
log10WS	-4.50		Crippen Calculated Property
logPoct/wat	4.447		Crippen Calculated Property
McVol	182.200	ml/mol	McGowan Calculated Property
Pc	2047.46	kPa	Joback Calculated Property
Inp	[1435.00; 1435.00]
Inp	1435.00		NIST
Inp	1435.00		NIST
Inp	1435.00		NIST
I	[1673.00; 1673.00]
I	1673.00		NIST
I	1673.00		NIST
Tboil	513.94	K	Joback Calculated Property
Tc	694.08	K	Joback Calculated Property
Tfus	250.19	K	Joback Calculated Property
Vc	0.706	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[420.16; 508.99]	J/mol×K	[513.94; 694.08]
Cp,gas	420.16	J/mol×K	513.94	Joback Calculated Property
Cp,gas	436.67	J/mol×K	543.96	Joback Calculated Property
Cp,gas	452.47	J/mol×K	573.99	Joback Calculated Property
Cp,gas	467.58	J/mol×K	604.01	Joback Calculated Property
Cp,gas	482.02	J/mol×K	634.03	Joback Calculated Property
Cp,gas	495.82	J/mol×K	664.05	Joback Calculated Property
Cp,gas	508.99	J/mol×K	694.08	Joback Calculated Property
ΔvapH	59.30	kJ/mol	484.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[404.84; 555.32]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.58676e+01
Coefficient B			-4.92636e+03
Coefficient C			-8.86430e+01
Temperature range, min.			404.84
Temperature range, max.			555.32
Pvap	1.33	kPa	404.84	Calculated Property
Pvap	2.92	kPa	421.56	Calculated Property
Pvap	5.92	kPa	438.28	Calculated Property
Pvap	11.25	kPa	455.00	Calculated Property
Pvap	20.24	kPa	471.72	Calculated Property
Pvap	34.66	kPa	488.44	Calculated Property
Pvap	56.83	kPa	505.16	Calculated Property
Pvap	89.71	kPa	521.88	Calculated Property
Pvap	136.88	kPa	538.60	Calculated Property
Pvap	202.63	kPa	555.32	Calculated Property

Similar Compounds

Find more compounds similar to 1-Undecanethiol.

Sources

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

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