Chemical Properties of 3-Hexanethiol (CAS 1633-90-5)

InChI

InChI=1S/C6H14S/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3

InChI Key

VOIGMFQJDZTEKW-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CCCC(S)CC

Molecular Weight¹

118.24

CAS

1633-90-5

Other Names

• 3-Mercaptohexane
• hexane-3-thiol

• 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	0.3627		Relay (1.0) Calculated Property
ΔfG°	26.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-141.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.81	kJ/mol	Joback Calculated Property
ΔvapH°	42.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
log10WS	-2.87		Relay (1.0) Calculated Property
logPoct/wat	2.495		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3372.36	kPa	Joback Calculated Property
Inp	[850.00; 862.00]
Inp	850.00		NIST
Inp	862.00		NIST
Inp	850.00		NIST
Inp	862.00		NIST
I	[1058.00; 1062.50]
I	1062.50		NIST
I	1058.00		NIST
I	1062.50		NIST
Tboil	401.36	K	Relay (1.0) Calculated Property
Tc	596.13	K	Relay (1.0) Calculated Property
Tfus	145.25	K	Relay (1.0) Calculated Property
Vc	0.408	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[153.23; 354.78]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.06430e+01
Coefficient B			6.07040e-01
Coefficient C			-3.28200e-04
Coefficient D			6.53000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.23	J/mol×K	273.00	Calculated Property
Cp,gas	187.21	J/mol×K	353.78	Calculated Property
Cp,gas	217.82	J/mol×K	434.56	Calculated Property
Cp,gas	245.25	J/mol×K	515.33	Calculated Property
Cp,gas	269.71	J/mol×K	596.11	Calculated Property
Cp,gas	291.42	J/mol×K	676.89	Calculated Property
Cp,gas	310.57	J/mol×K	757.67	Calculated Property
Cp,gas	327.38	J/mol×K	838.44	Calculated Property
Cp,gas	342.05	J/mol×K	919.22	Calculated Property
Cp,gas	354.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[308.84; 452.92]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41478e+01
Coefficient B			-3.51243e+03
Coefficient C			-5.54220e+01
Temperature range, min.			308.84
Temperature range, max.			452.92
Pvap	1.33	kPa	308.84	Calculated Property
Pvap	3.04	kPa	324.85	Calculated Property
Pvap	6.31	kPa	340.86	Calculated Property
Pvap	12.13	kPa	356.87	Calculated Property
Pvap	21.83	kPa	372.88	Calculated Property
Pvap	37.14	kPa	388.88	Calculated Property
Pvap	60.17	kPa	404.89	Calculated Property
Pvap	93.44	kPa	420.90	Calculated Property
Pvap	139.86	kPa	436.91	Calculated Property
Pvap	202.65	kPa	452.92	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanethiol.

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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