Chemical Properties of 6-(3-Hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one (CAS 139085-16-8)

InChI

InChI=1S/C15H20O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,9,12,17H,8H2,1-4H3

InChI Key

OSIFVLKZUWRNBN-UHFFFAOYSA-N

Formula

C15H20O2

SMILES

CC(C)=CC(=O)CC(C)c1ccc(C)c(O)c1

Molecular Weight¹

232.32

CAS

139085-16-8

Other Names

• Turmeronol A
• 2-Hepten-4-one, 6-(3-hydroxy-4-methylphenyl)-2-methyl-
• 2-Hepten-4-one, 2-methyl-6-(3-hydroxy-4-methylphenyl)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-349.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.01	kJ/mol	Joback Calculated Property
ΔvapH°	93.72	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.26		Relay (1.0) Calculated Property
logPoct/wat	3.730		Crippen Calculated Property
McVol	201.590	ml/mol	McGowan Calculated Property
Inp	[1733.00; 1733.00]
Inp	1733.00		NIST
Inp	1733.00		NIST
Tboil	558.18	K	Relay (1.0) Calculated Property
Tfus	364.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[272.63; 652.75]	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			-4.74690e+01
Coefficient B			1.44288e+00
Coefficient C			-1.08332e-03
Coefficient D			3.40660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	272.63	J/mol×K	273.00	Calculated Property
Cp,gas	342.49	J/mol×K	353.78	Calculated Property
Cp,gas	402.92	J/mol×K	434.56	Calculated Property
Cp,gas	455.02	J/mol×K	515.33	Calculated Property
Cp,gas	499.85	J/mol×K	596.11	Calculated Property
Cp,gas	538.50	J/mol×K	676.89	Calculated Property
Cp,gas	572.03	J/mol×K	757.67	Calculated Property
Cp,gas	601.53	J/mol×K	838.44	Calculated Property
Cp,gas	628.08	J/mol×K	919.22	Calculated Property
Cp,gas	652.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 6-(3-Hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one.

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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