Chemical Properties of Cyclohexanethiol (CAS 1569-69-3)

InChI

InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

InChI Key

CMKBCTPCXZNQKX-UHFFFAOYSA-N

Formula

C6H12S

SMILES

SC1CCCCC1

Molecular Weight¹

116.22

CAS

1569-69-3

Other Names

• CYCLOHEXYL MERCAPTAN
• CYCLOHEXYL THIOL
• Cyklohexanthiol
• Cyklohexylmerkaptan

• 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).
• 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-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
ω	0.2520		KDB
ΔcH°liquid	-4537.60 ± 3.60	kJ/mol	NIST
ΔfG°	53.48	kJ/mol	Joback Calculated Property
ΔfH°gas	[-95.73; -95.69]	kJ/mol
ΔfH°gas	-95.73 ± 0.79	kJ/mol	NIST
ΔfH°gas	-95.69	kJ/mol	NIST
ΔfH°liquid	-140.40 ± 0.79	kJ/mol	NIST
ΔfusH°	7.17	kJ/mol	Joback Calculated Property
ΔvapH°	[44.57; 44.90]	kJ/mol
ΔvapH°	44.57	kJ/mol	NIST
ΔvapH°	44.90	kJ/mol	NIST
ΔvapH°	44.60 ± 0.20	kJ/mol	NIST
ΔvapH°	44.70	kJ/mol	NIST
ΔvapH°	44.60 ± 0.10	kJ/mol	NIST
log10WS	-2.41		Crippen Calculated Property
logPoct/wat	2.249		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	3850.00	kPa	KDB
Inp	[983.00; 983.00]
Inp	983.00		NIST
Inp	983.00		NIST
Inp	983.00		NIST
S°liquid	255.57	J/mol×K	NIST
Tboil	[427.00; 432.20]	K
Tboil	431.98	K	KDB
Tboil	432.20	K	NIST
Tboil	432.00	K	NIST
Tboil	431.95 ± 0.20	K	NIST
Tboil	427.00 ± 4.00	K	NIST
Tboil	428.00 ± 3.00	K	NIST
Tc	[664.00; 664.20]	K
Tc	664.20	K	KDB
Tc	664.00	K	NIST
Tfus	201.22	K	Joback Calculated Property
Ttriple	189.63 ± 0.01	K	NIST
Vc	0.358	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[184.05; 266.56]	J/mol×K	[419.09; 652.03]
Cp,gas	184.05	J/mol×K	419.09	Joback Calculated Property
Cp,gas	199.99	J/mol×K	457.91	Joback Calculated Property
Cp,gas	215.02	J/mol×K	496.74	Joback Calculated Property
Cp,gas	229.17	J/mol×K	535.56	Joback Calculated Property
Cp,gas	242.46	J/mol×K	574.38	Joback Calculated Property
Cp,gas	254.91	J/mol×K	613.20	Joback Calculated Property
Cp,gas	266.56	J/mol×K	652.03	Joback Calculated Property
Cp,liquid	192.63	J/mol×K	298.15	NIST
ΔfusH	[10.00; 10.00]	kJ/mol	[189.60; 189.64]
ΔfusH	10.00	kJ/mol	189.60	NIST
ΔfusH	10.00	kJ/mol	189.60	NIST
ΔfusH	10.00	kJ/mol	189.64	NIST
ΔvapH	[37.06; 41.20]	kJ/mol	[415.50; 432.00]
ΔvapH	41.20	kJ/mol	415.50	NIST
ΔvapH	37.06	kJ/mol	432.00	NIST
ρl	964.63	kg/m3	293.10	KDB
ΔfusS	52.73	J/mol×K	189.64	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[314.05; 462.30]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38045e+01
Coefficient B			-3.38746e+03
Coefficient C			-6.34450e+01
Temperature range, min.			314.05
Temperature range, max.			462.30
Pvap	1.33	kPa	314.05	Calculated Property
Pvap	3.07	kPa	330.52	Calculated Property
Pvap	6.41	kPa	346.99	Calculated Property
Pvap	12.35	kPa	363.47	Calculated Property
Pvap	22.23	kPa	379.94	Calculated Property
Pvap	37.75	kPa	396.41	Calculated Property
Pvap	60.98	kPa	412.88	Calculated Property
Pvap	94.34	kPa	429.36	Calculated Property
Pvap	140.57	kPa	445.83	Calculated Property
Pvap	202.67	kPa	462.30	Calculated Property
Pvap	[8.95; 271.82]	kPa	[355.15; 476.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.04880e+01
Coefficient B			-7.97423e+03
Coefficient C			-9.62230e+00
Coefficient D			5.26186e-06
Temperature range, min.			355.15
Temperature range, max.			476.15
Pvap	8.95	kPa	355.15	Calculated Property
Pvap	14.94	kPa	368.59	Calculated Property
Pvap	23.89	kPa	382.04	Calculated Property
Pvap	36.79	kPa	395.48	Calculated Property
Pvap	54.79	kPa	408.93	Calculated Property
Pvap	79.18	kPa	422.37	Calculated Property
Pvap	111.43	kPa	435.82	Calculated Property
Pvap	153.11	kPa	449.26	Calculated Property
Pvap	205.97	kPa	462.71	Calculated Property
Pvap	271.82	kPa	476.15	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanethiol.

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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