Chemical Properties of S-(2-((1R,4S)-4-methyl-2-oxocyclohexyl)propan-2-yl) ethanethioate, rel- (CAS 166022-16-8)

InChI

InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3

InChI Key

AMXPURQVAMENCC-UHFFFAOYSA-N

Formula

C12H20O2S

SMILES

CC(=O)SC(C)(C)C1CCC(C)CC1=O

Molecular Weight¹

228.35

CAS

166022-16-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	17.57	kJ/mol	Joback Calculated Property
logPoct/wat	3.050		Crippen Calculated Property
McVol	188.570	ml/mol	McGowan Calculated Property
Inp	[1603.50; 1603.50]
Inp	1603.50		NIST
Inp	1603.50		NIST
Tboil	539.89	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, Ionization energy, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[250.53; 646.36]	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			-2.87700e+01
Coefficient B			1.16337e+00
Coefficient C			-5.23500e-04
Coefficient D			3.52600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	250.53	J/mol×K	273.00	Calculated Property
Cp,gas	318.85	J/mol×K	353.78	Calculated Property
Cp,gas	380.82	J/mol×K	434.56	Calculated Property
Cp,gas	436.55	J/mol×K	515.33	Calculated Property
Cp,gas	486.17	J/mol×K	596.11	Calculated Property
Cp,gas	529.78	J/mol×K	676.89	Calculated Property
Cp,gas	567.49	J/mol×K	757.67	Calculated Property
Cp,gas	599.42	J/mol×K	838.44	Calculated Property
Cp,gas	625.67	J/mol×K	919.22	Calculated Property
Cp,gas	646.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to S-(2-((1R,4S)-4-methyl-2-oxocyclohexyl)propan-2-yl) ethanethioate, rel-.

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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