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
• Hexylmercaptan
• USAF EK-4628
• hexane-1-thiol
• n-Hexanethiol
• n-Hexyl mercaptan
• n-Hexylthiol

• ω : Acentric Factor.
• 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).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : 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).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• V_COSTALD : COSTALD Characteristic Volume (m³/kmol).
• ω_SRK : SRK acentric factor.
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.3646; 0.3690]
ω	0.3646		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.3690		ChemSep v8.3 pure component data Compiled value
ΔcH°liquid	-4788.50 ± 0.75	kJ/mol	NIST
μ	1.55	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	27.70	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	[-129.30; -129.20]	kJ/mol
ΔfH°gas	-129.20	kJ/mol	ChemSep v8.3 pure component data Compiled value
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
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	2.497		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	[3020.00; 3025.00]	kPa
Pc	3020.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3025.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	1.31e-05	kPa	ChemSep v8.3 pure component data Compiled value
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
Ip	[1140.00; 1165.00]
Ip	1153.20		NIST
Ip	1148.00		NIST
Ip	1140.00		NIST
Ip	1165.00		NIST
Ip	1145.00		NIST
Ip	1153.20		NIST
Ip	1165.00		NIST
Ip	1145.00		NIST
S°liquid	343.21	J/mol×K	NIST
Tboil	[420.00; 425.75]	K
Tboil	424.15	K	ChemSep v8.3 pure component data Compiled value
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	[622.00; 622.00]	K
Tc	622.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	622.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[192.12; 192.66]	K
Tfus	192.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	192.15	K	ChemSep v8.3 pure component data Compiled value
Tfus	192.66 ± 0.02	K	NIST
Tfus	192.12 ± 0.30	K	NIST
Tfus	192.20 ± 0.30	K	NIST
Ttriple	[192.62; 192.62]	K
Ttriple	192.62	K	ChemSep v8.3 pure component data Compiled value
Ttriple	192.62 ± 0.02	K	NIST
Ttriple	192.62 ± 0.02	K	NIST
UQi	4.38		ChemSep v8.3 pure component data Compiled value
URi	5.25		ChemSep v8.3 pure component data Compiled value
Vc	[0.412; 0.426]	m3/kmol
Vc	0.426	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.412	m3/kmol	ChemSep v8.3 pure component data Compiled value
VCOSTALD	0.43	m3/kmol	Hankinson and Thomson (1979), COSTALD parameters Compiled value
ωSRK	0.37		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zc	0.2450000		ChemSep v8.3 pure component data Compiled value
Zra	[0.24; 0.26]
Zra	0.26		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zra	0.24		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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
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; 93.51]	J/mol×K	[192.62; 192.62]
ΔfusS	93.51	J/mol×K	192.62	NIST
ΔfusS	93.51	J/mol×K	192.62	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[131.12; 425.27]	J/mol×K	[200.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.16170e+02
Coefficient B			-7.11750e+02
Coefficient C			6.27224e+00
Coefficient D			-4.42970e-05
Coefficient E			1.05620e-09
Temperature range, min.			200.00
Temperature range, max.			1500.00
Cp,gas	131.12	J/mol×K	200.00	Calculated Property
Cp,gas	182.24	J/mol×K	344.44	Calculated Property
Cp,gas	237.07	J/mol×K	488.89	Calculated Property
Cp,gas	283.64	J/mol×K	633.33	Calculated Property
Cp,gas	321.23	J/mol×K	777.78	Calculated Property
Cp,gas	351.39	J/mol×K	922.22	Calculated Property
Cp,gas	375.72	J/mol×K	1066.67	Calculated Property
Cp,gas	395.52	J/mol×K	1211.11	Calculated Property
Cp,gas	411.79	J/mol×K	1355.56	Calculated Property
Cp,gas	425.27	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[213.81; 314.98]	J/mol×K	[192.62; 510.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			1.68110e+02
Coefficient B			2.43920e+02
Coefficient C			8.33245e-01
Coefficient D			9.99250e-03
Coefficient E			-5.45220e-06
Temperature range, min.			192.62
Temperature range, max.			510.00
Cp,liquid	213.81	J/mol×K	192.62	Calculated Property
Cp,liquid	217.39	J/mol×K	227.88	Calculated Property
Cp,liquid	223.37	J/mol×K	263.15	Calculated Property
Cp,liquid	231.35	J/mol×K	298.41	Calculated Property
Cp,liquid	241.18	J/mol×K	333.68	Calculated Property
Cp,liquid	252.79	J/mol×K	368.94	Calculated Property
Cp,liquid	266.11	J/mol×K	404.21	Calculated Property
Cp,liquid	281.03	J/mol×K	439.47	Calculated Property
Cp,liquid	297.40	J/mol×K	474.74	Calculated Property
Cp,liquid	314.98	J/mol×K	510.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0059089; 0.0002043]	Pa×s	[192.62; 425.81]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-3.57230e+01
Coefficient B			1.82330e+03
Coefficient C			4.08530e+00
Coefficient D			-9.85640e-06
Coefficient E			2.00000e+00
Temperature range, min.			192.62
Temperature range, max.			425.81
η	0.0059089	Pa×s	192.62	Calculated Property
η	0.0029001	Pa×s	218.53	Calculated Property
η	0.0016818	Pa×s	244.44	Calculated Property
η	0.0010888	Pa×s	270.35	Calculated Property
η	0.0007592	Pa×s	296.26	Calculated Property
η	0.0005566	Pa×s	322.17	Calculated Property
η	0.0004222	Pa×s	348.08	Calculated Property
η	0.0003275	Pa×s	373.99	Calculated Property
η	0.0002576	Pa×s	399.90	Calculated Property
η	0.0002043	Pa×s	425.81	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[50.86; 16.79]	kJ/mol	[192.62; 600.35]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			6.05372e+01
Coefficient B			5.32372e-01
Coefficient C			-2.22059e-01
Coefficient D			6.96209e-02
Coefficient E			-1.01028e-03
Critical temperature, Tc (K)			6.22000e+02
Temperature range, min.			192.62
Temperature range, max.			600.35
ΔvapH	50.86	kJ/mol	192.62	Calculated Property
ΔvapH	48.55	kJ/mol	237.92	Calculated Property
ΔvapH	46.18	kJ/mol	283.23	Calculated Property
ΔvapH	43.68	kJ/mol	328.53	Calculated Property
ΔvapH	41.01	kJ/mol	373.83	Calculated Property
ΔvapH	38.07	kJ/mol	419.14	Calculated Property
ΔvapH	34.72	kJ/mol	464.44	Calculated Property
ΔvapH	30.70	kJ/mol	509.74	Calculated Property
ΔvapH	25.44	kJ/mol	555.05	Calculated Property
ΔvapH	16.79	kJ/mol	600.35	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[321.05; 448.77]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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	[9.94e-06; 3241.97]	kPa	[192.62; 623.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			9.51130e+01
Coefficient B			-8.53027e+03
Coefficient C			-1.19114e+01
Coefficient D			8.52174e-06
Coefficient E			2.00000e+00
Temperature range, min.			192.62
Temperature range, max.			623.00
Pvap	9.94e-06	kPa	192.62	Calculated Property
Pvap	5.65e-03	kPa	240.44	Calculated Property
Pvap	0.29	kPa	288.26	Calculated Property
Pvap	4.06	kPa	336.08	Calculated Property
Pvap	26.35	kPa	383.90	Calculated Property
Pvap	106.37	kPa	431.72	Calculated Property
Pvap	316.49	kPa	479.54	Calculated Property
Pvap	771.54	kPa	527.36	Calculated Property
Pvap	1650.09	kPa	575.18	Calculated Property
Pvap	3241.97	kPa	623.00	Calculated Property
Pvap	[9.83e-06; 2994.48]	kPa	[192.62; 623.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.11148e+01
Coefficient B			-8.11731e+03
Coefficient C			-9.63481e+00
Coefficient D			4.93320e-06
Coefficient E			0.00000e+00
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
Pvap	[9.58; 270.07]	kPa	[353.84; 467.64]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39802e+01
Coefficient B			-3.34797e+03
Coefficient C			-6.81960e+01
Reference			Osborn and Douslin, 1966
Temperature range, min.			353.84
Temperature range, max.			467.64
Pvap	9.58	kPa	353.84	Calculated Property
Pvap	15.74	kPa	366.48	Calculated Property
Pvap	24.85	kPa	379.13	Calculated Property
Pvap	37.85	kPa	391.77	Calculated Property
Pvap	55.85	kPa	404.42	Calculated Property
Pvap	80.12	kPa	417.06	Calculated Property
Pvap	112.08	kPa	429.71	Calculated Property
Pvap	153.26	kPa	442.35	Calculated Property
Pvap	205.34	kPa	455.00	Calculated Property
Pvap	270.07	kPa	467.64	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[918.48; 292.03]	kg/m3	[192.62; 623.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			7.19221e+01
Coefficient B			2.62120e-01
Coefficient C			6.23010e+02
Coefficient D			2.77850e-01
Temperature range, min.			192.62
Temperature range, max.			623.00
ρl	918.48	kg/m3	192.62	Calculated Property
ρl	883.44	kg/m3	240.44	Calculated Property
ρl	846.61	kg/m3	288.26	Calculated Property
ρl	807.55	kg/m3	336.08	Calculated Property
ρl	765.62	kg/m3	383.90	Calculated Property
ρl	719.81	kg/m3	431.72	Calculated Property
ρl	668.41	kg/m3	479.54	Calculated Property
ρl	607.92	kg/m3	527.36	Calculated Property
ρl	528.85	kg/m3	575.18	Calculated Property
ρl	292.03	kg/m3	623.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.00]	N/m	[192.62; 600.35]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-4.37320e-02
Coefficient B			-1.36080e+01
Coefficient C			-2.11830e+00
Coefficient D			-1.64300e-03
Coefficient E			5.78050e-08
Temperature range, min.			192.62
Temperature range, max.			600.35
γ	0.04	N/m	192.62	Calculated Property
γ	0.03	N/m	237.92	Calculated Property
γ	0.03	N/m	283.23	Calculated Property
γ	0.02	N/m	328.53	Calculated Property
γ	0.02	N/m	373.83	Calculated Property
γ	0.02	N/m	419.14	Calculated Property
γ	0.01	N/m	464.44	Calculated Property
γ	0.01	N/m	509.74	Calculated Property
γ	0.00	N/m	555.05	Calculated Property
γ	0.00	N/m	600.35	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.01; 0.08]	W/m×K	[192.62; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			9.08060e-02
Coefficient B			2.79940e-01
Coefficient C			4.70700e+03
Coefficient D			1.98200e+06
Temperature range, min.			192.62
Temperature range, max.			1000.00
λgas	0.01	W/m×K	192.62	Calculated Property
λgas	0.01	W/m×K	282.33	Calculated Property
λgas	0.02	W/m×K	372.04	Calculated Property
λgas	0.02	W/m×K	461.75	Calculated Property
λgas	0.03	W/m×K	551.46	Calculated Property
λgas	0.04	W/m×K	641.16	Calculated Property
λgas	0.05	W/m×K	730.87	Calculated Property
λgas	0.06	W/m×K	820.58	Calculated Property
λgas	0.07	W/m×K	910.29	Calculated Property
λgas	0.08	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.16; 0.11]	W/m×K	[192.62; 425.81]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			-7.69320e-02
Coefficient B			5.50760e+00
Coefficient C			-1.36010e+00
Coefficient D			-3.30030e-04
Coefficient E			-1.15500e-06
Temperature range, min.			192.62
Temperature range, max.			425.81
λliquid	0.16	W/m×K	192.62	Calculated Property
λliquid	0.15	W/m×K	218.53	Calculated Property
λliquid	0.15	W/m×K	244.44	Calculated Property
λliquid	0.14	W/m×K	270.35	Calculated Property
λliquid	0.14	W/m×K	296.26	Calculated Property
λliquid	0.13	W/m×K	322.17	Calculated Property
λliquid	0.13	W/m×K	348.08	Calculated Property
λliquid	0.12	W/m×K	373.99	Calculated Property
λliquid	0.11	W/m×K	399.90	Calculated Property
λliquid	0.11	W/m×K	425.81	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hexanethiol.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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