Chemical Properties of (2R,5S)-5-Methyl-2-(2-(methylthio)propan-2-yl)cyclohexanone, rel- (CAS 32637-94-8)

InChI

InChI=1S/C11H20OS/c1-8-5-6-9(10(12)7-8)11(2,3)13-4/h8-9H,5-7H2,1-4H3

InChI Key

HJFSNLWDUINFTB-UHFFFAOYSA-N

Formula

C11H20OS

SMILES

CSC(C)(C)C1CCC(C)CC1=O

Molecular Weight¹

200.34

CAS

32637-94-8

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.3702		Relay (1.0) Calculated Property
ΔfG°	-28.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-300.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.38	kJ/mol	Joback Calculated Property
ΔvapH°	64.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-2.37		Relay (1.0) Calculated Property
logPoct/wat	3.133		Crippen Calculated Property
McVol	172.910	ml/mol	McGowan Calculated Property
Pc	2424.27	kPa	Joback Calculated Property
Inp	[1495.70; 1495.70]
Inp	1495.70		NIST
Inp	1495.70		NIST
Tboil	533.19	K	Relay (1.0) Calculated Property
Tc	753.53	K	Relay (1.0) Calculated Property
Tfus	329.72	K	Relay (1.0) Calculated Property
Vc	0.566	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[453.63; 561.60]	J/mol×K	[599.33; 842.49]
Cp,gas	453.63	J/mol×K	599.33	Joback Calculated Property
Cp,gas	475.07	J/mol×K	639.86	Joback Calculated Property
Cp,gas	495.12	J/mol×K	680.38	Joback Calculated Property
Cp,gas	513.79	J/mol×K	720.91	Joback Calculated Property
Cp,gas	531.08	J/mol×K	761.44	Joback Calculated Property
Cp,gas	547.01	J/mol×K	801.97	Joback Calculated Property
Cp,gas	561.60	J/mol×K	842.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to (2R,5S)-5-Methyl-2-(2-(methylthio)propan-2-yl)cyclohexanone, rel-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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