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 thiol
• Cyklohexanthiol
• Cyklohexylmerkaptan
• cyclohexyl mercaptan
• hexahydrothiophenol

• 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_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).
• 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.
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2603		Relay (1.0) Calculated Property
ΔcH°liquid	-4537.60 ± 3.60	kJ/mol	NIST
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
IE	9.02	eV	Relay (1.0) Calculated Property
logPoct/wat	2.249		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	4299.92	kPa	Joback Calculated Property
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	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; 669.60]	K
Tc	669.60	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tc	664.00	K	NIST
Tfus	194.36	K	Relay (1.0) Calculated Property
Ttriple	189.63 ± 0.01	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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
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 Yaws Handbook of Vapor Pressure
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 Vapor Pressure Data
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
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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