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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-148.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-474.19	kJ/mol	Joback Calculated Property
ΔfusH°	17.57	kJ/mol	Joback Calculated Property
ΔvapH°	58.94	kJ/mol	Joback Calculated Property
log10WS	-3.31		Crippen Calculated Property
logPoct/wat	3.050		Crippen Calculated Property
McVol	188.570	ml/mol	McGowan Calculated Property
Pc	2347.36	kPa	Joback Calculated Property
Inp	[1603.50; 1603.50]
Inp	1603.50		NIST
Inp	1603.50		NIST
Tboil	676.08	K	Joback Calculated Property
Tc	920.33	K	Joback Calculated Property
Tfus	383.11	K	Joback Calculated Property
Vc	0.696	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[529.37; 625.99]	J/mol×K	[676.08; 920.33]
Cp,gas	529.37	J/mol×K	676.08	Joback Calculated Property
Cp,gas	549.14	J/mol×K	716.79	Joback Calculated Property
Cp,gas	567.42	J/mol×K	757.50	Joback Calculated Property
Cp,gas	584.23	J/mol×K	798.20	Joback Calculated Property
Cp,gas	599.59	J/mol×K	838.91	Joback Calculated Property
Cp,gas	613.50	J/mol×K	879.62	Joback Calculated Property
Cp,gas	625.99	J/mol×K	920.33	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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