Chemical Properties of 5-methyl-2-[ (methylthio)methyl]-2-hexenal

InChI

InChI=1S/C9H16OS/c1-8(2)4-5-9(6-10)7-11-3/h5-6,8H,4,7H2,1-3H3/b9-5+

InChI Key

FHZUYUPNOHOVIC-UITAMQMPSA-N

Formula

C9H16OS

SMILES

CSC/C(C=O)=C\CC(C)C

Molecular Weight¹

172.29

• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.85	kJ/mol	Joback Calculated Property
logPoct/wat	2.521		Crippen Calculated Property
McVol	151.290	ml/mol	McGowan Calculated Property
I	[1820.00; 1820.00]
I	1820.00		NIST
I	1820.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[207.66; 470.70]	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			1.01520e+01
Coefficient B			8.53550e-01
Coefficient C			-5.07900e-04
Coefficient D			1.14900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.66	J/mol×K	273.00	Calculated Property
Cp,gas	253.64	J/mol×K	353.78	Calculated Property
Cp,gas	294.58	J/mol×K	434.56	Calculated Property
Cp,gas	330.86	J/mol×K	515.33	Calculated Property
Cp,gas	362.82	J/mol×K	596.11	Calculated Property
Cp,gas	390.84	J/mol×K	676.89	Calculated Property
Cp,gas	415.27	J/mol×K	757.67	Calculated Property
Cp,gas	436.48	J/mol×K	838.44	Calculated Property
Cp,gas	454.84	J/mol×K	919.22	Calculated Property
Cp,gas	470.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-methyl-2-[ (methylthio)methyl]-2-hexenal.

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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