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

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

200.35

• 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°	13.38	kJ/mol	Joback 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
Inp	[1495.70; 1495.70]
Inp	1495.70		NIST
Inp	1495.70		NIST
Tboil	533.19	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	[228.39; 605.75]	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			-3.52200e+01
Coefficient B			1.09637e+00
Coefficient C			-4.87800e-04
Coefficient D			3.24000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	228.39	J/mol×K	273.00	Calculated Property
Cp,gas	293.03	J/mol×K	353.78	Calculated Property
Cp,gas	351.76	J/mol×K	434.56	Calculated Property
Cp,gas	404.67	J/mol×K	515.33	Calculated Property
Cp,gas	451.86	J/mol×K	596.11	Calculated Property
Cp,gas	493.45	J/mol×K	676.89	Calculated Property
Cp,gas	529.53	J/mol×K	757.67	Calculated Property
Cp,gas	560.20	J/mol×K	838.44	Calculated Property
Cp,gas	585.58	J/mol×K	919.22	Calculated Property
Cp,gas	605.75	J/mol×K	1000.00	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)
• 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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