Chemical Properties of cis-8-Mercapto-p-menthan-3-one (CAS 35117-86-3)

InChI

InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8+/m0/s1

InChI Key

RVOKNSFEAOYULQ-JGVFFNPUSA-N

Formula

C10H18OS

SMILES

CC1CCC(C(C)(C)S)C(=O)C1

Molecular Weight¹

186.31

CAS

35117-86-3

Other Names

• (2R,5S)-2-(2-Mercaptopropan-2-yl)-5-methylcyclohexanone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.70	kJ/mol	Joback Calculated Property
IE	8.69	eV	Relay (1.0) Calculated Property
log10WS	-2.42		Relay (1.0) Calculated Property
logPoct/wat	2.700		Crippen Calculated Property
McVol	158.820	ml/mol	McGowan Calculated Property
Inp	[1380.20; 1380.20]
Inp	1380.20		NIST
Inp	1380.20		NIST
Tboil	515.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.46; 552.94]	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			-3.90200e+01
Coefficient B			1.03426e+00
Coefficient C			-4.96000e-04
Coefficient D			5.37000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.46	J/mol×K	273.00	Calculated Property
Cp,gas	267.18	J/mol×K	353.78	Calculated Property
Cp,gas	321.17	J/mol×K	434.56	Calculated Property
Cp,gas	369.60	J/mol×K	515.33	Calculated Property
Cp,gas	412.64	J/mol×K	596.11	Calculated Property
Cp,gas	450.46	J/mol×K	676.89	Calculated Property
Cp,gas	483.23	J/mol×K	757.67	Calculated Property
Cp,gas	511.12	J/mol×K	838.44	Calculated Property
Cp,gas	534.30	J/mol×K	919.22	Calculated Property
Cp,gas	552.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to cis-8-Mercapto-p-menthan-3-one.

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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