Chemical Properties of 1-Hexanethiol (CAS 111-31-9)

InChI

InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

InChI Key

PMBXCGGQNSVESQ-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CCCCCCS

Molecular Weight¹

118.24

CAS

111-31-9

Other Names

• 1-Hexylthiol
• Hexan-1-thiol
• Hexanethiol
• Hexyl mercaptan
• N-HEXYL MERCAPTAN
• N-HEXYLTHIOL
• USAF EK-4628
• hexane-1-thiol
• n-Hexanethiol

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4788.50 ± 0.75	kJ/mol	NIST
ΔfG°	29.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-129.30 ± 0.96	kJ/mol	NIST
ΔfH°liquid	-175.70 ± 0.92	kJ/mol	NIST
ΔfusH°	15.34	kJ/mol	Joback Calculated Property
ΔvapH°	[44.80; 46.40]	kJ/mol
ΔvapH°	46.40	kJ/mol	NIST
ΔvapH°	44.80 ± 0.20	kJ/mol	NIST
log10WS	-2.41		Crippen Calculated Property
logPoct/wat	2.497		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3341.24	kPa	Joback Calculated Property
Inp	[901.00; 930.00]
Inp	920.90		NIST
Inp	927.30		NIST
Inp	912.50		NIST
Inp	916.40		NIST
Inp	920.40		NIST
Inp	922.00		NIST
Inp	925.00		NIST
Inp	918.00		NIST
Inp	930.00		NIST
Inp	929.00		NIST
Inp	917.00		NIST
Inp	904.00		NIST
Inp	918.00		NIST
Inp	904.00		NIST
Inp	930.00		NIST
Inp	921.00		NIST
Inp	927.00		NIST
Inp	912.00		NIST
Inp	916.00		NIST
Inp	903.00		NIST
Inp	901.00		NIST
Inp	908.00		NIST
Inp	909.00		NIST
Inp	909.00		NIST
Inp	910.00		NIST
Inp	920.00		NIST
Inp	921.00		NIST
I	[1140.00; 1165.00]
I	1153.20		NIST
I	1148.00		NIST
I	1140.00		NIST
I	1165.00		NIST
I	1145.00		NIST
I	1165.00		NIST
I	1153.20		NIST
I	1145.00		NIST
S°liquid	343.21	J/mol×K	NIST
Tboil	[420.00; 425.75]	K
Tboil	422.85	K	KDB
Tboil	424.20	K	NIST
Tboil	425.75 ± 0.20	K	NIST
Tboil	420.00 ± 2.00	K	NIST
Tc	588.15	K	Joback Calculated Property
Tfus	[192.12; 192.66]	K
Tfus	192.66 ± 0.02	K	NIST
Tfus	192.12 ± 0.30	K	NIST
Tfus	192.20 ± 0.30	K	NIST
Ttriple	192.62 ± 0.02	K	NIST
Vc	0.425	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.81; 266.84]	J/mol×K	[399.54; 588.15]
Cp,gas	204.81	J/mol×K	399.54	Joback Calculated Property
Cp,gas	216.29	J/mol×K	430.98	Joback Calculated Property
Cp,gas	227.30	J/mol×K	462.41	Joback Calculated Property
Cp,gas	237.85	J/mol×K	493.85	Joback Calculated Property
Cp,gas	247.94	J/mol×K	525.28	Joback Calculated Property
Cp,gas	257.60	J/mol×K	556.72	Joback Calculated Property
Cp,gas	266.84	J/mol×K	588.15	Joback Calculated Property
Cp,liquid	[230.68; 230.71]	J/mol×K	[298.15; 298.15]
Cp,liquid	230.71	J/mol×K	298.15	NIST
Cp,liquid	230.68	J/mol×K	298.15	NIST
ΔfusH	[18.01; 18.03]	kJ/mol	[192.60; 192.62]
ΔfusH	18.03	kJ/mol	192.60	NIST
ΔfusH	18.03	kJ/mol	192.60	NIST
ΔfusH	18.01	kJ/mol	192.62	NIST
ΔvapH	[42.40; 43.90]	kJ/mol	[387.00; 410.00]
ΔvapH	43.90	kJ/mol	387.00	NIST
ΔvapH	42.40	kJ/mol	410.00	NIST
ΔfusS	93.51	J/mol×K	192.62	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[321.05; 448.77]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55981e+01
Coefficient B			-4.00405e+03
Coefficient C			-5.95250e+01
Temperature range, min.			321.05
Temperature range, max.			448.77
Pvap	1.33	kPa	321.05	Calculated Property
Pvap	2.93	kPa	335.24	Calculated Property
Pvap	5.97	kPa	349.43	Calculated Property
Pvap	11.37	kPa	363.62	Calculated Property
Pvap	20.45	kPa	377.81	Calculated Property
Pvap	34.99	kPa	392.01	Calculated Property
Pvap	57.29	kPa	406.20	Calculated Property
Pvap	90.23	kPa	420.39	Calculated Property
Pvap	137.30	kPa	434.58	Calculated Property
Pvap	202.64	kPa	448.77	Calculated Property
Pvap	[9.83e-06; 2994.48]	kPa	[192.62; 623.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.11148e+01
Coefficient B			-8.11731e+03
Coefficient C			-9.63481e+00
Coefficient D			4.93320e-06
Temperature range, min.			192.62
Temperature range, max.			623.00
Pvap	9.83e-06	kPa	192.62	Calculated Property
Pvap	5.61e-03	kPa	240.44	Calculated Property
Pvap	0.30	kPa	288.26	Calculated Property
Pvap	4.35	kPa	336.08	Calculated Property
Pvap	28.98	kPa	383.90	Calculated Property
Pvap	117.94	kPa	431.72	Calculated Property
Pvap	346.53	kPa	479.54	Calculated Property
Pvap	816.13	kPa	527.36	Calculated Property
Pvap	1649.27	kPa	575.18	Calculated Property
Pvap	2994.48	kPa	623.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hexanethiol.

Sources

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

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