Chemical Properties of Cyclohexanol, 2-mercapto- (CAS 16166-53-3)

InChI

InChI=1S/C6H12OS/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2

InChI Key

KPJQEIHXBJFQDP-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

OC1CCCCC1S

Molecular Weight¹

132.22

CAS

16166-53-3

Other Names

• 2-Mercaptocyclohexanol, # 2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-247.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.33	kJ/mol	Joback Calculated Property
ΔvapH°	77.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
logPoct/wat	1.220		Crippen Calculated Property
McVol	106.760	ml/mol	McGowan Calculated Property
Inp	[1097.00; 1097.00]
Inp	1097.00		NIST
Inp	1097.00		NIST
Tboil	501.98	K	Relay (1.0) Calculated Property
Tfus	306.75	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[237.83; 308.73]	J/mol×K	[506.80; 723.39]
Cp,gas	237.83	J/mol×K	506.80	Joback Calculated Property
Cp,gas	251.47	J/mol×K	542.90	Joback Calculated Property
Cp,gas	264.36	J/mol×K	579.00	Joback Calculated Property
Cp,gas	276.52	J/mol×K	615.09	Joback Calculated Property
Cp,gas	287.95	J/mol×K	651.19	Joback Calculated Property
Cp,gas	298.69	J/mol×K	687.29	Joback Calculated Property
Cp,gas	308.73	J/mol×K	723.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanol, 2-mercapto-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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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