Chemical Properties of 5-Hydroxy-4-methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one (CAS 78376-49-5)

InChI

InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3

InChI Key

VJCNEDVMYQCMBK-UHFFFAOYSA-N

Formula

C14H16O4

SMILES

COC1=CC(=O)OC(CCc2ccccc2)C1O

Molecular Weight¹

248.27

CAS

78376-49-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.64	kJ/mol	Joback Calculated Property
logPoct/wat	1.436		Crippen Calculated Property
McVol	188.380	ml/mol	McGowan Calculated Property
Inp	[2320.60; 2320.60]
Inp	2320.60		NIST
Inp	2320.60		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	[259.47; 622.19]	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			-1.48880e+01
Coefficient B			1.17022e+00
Coefficient C			-6.32440e-04
Coefficient D			9.93000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.47	J/mol×K	273.00	Calculated Property
Cp,gas	324.35	J/mol×K	353.78	Calculated Property
Cp,gas	382.36	J/mol×K	434.56	Calculated Property
Cp,gas	433.80	J/mol×K	515.33	Calculated Property
Cp,gas	478.99	J/mol×K	596.11	Calculated Property
Cp,gas	518.25	J/mol×K	676.89	Calculated Property
Cp,gas	551.88	J/mol×K	757.67	Calculated Property
Cp,gas	580.21	J/mol×K	838.44	Calculated Property
Cp,gas	603.54	J/mol×K	919.22	Calculated Property
Cp,gas	622.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014451; 0.0000996]	Pa×s	[422.80; 654.26]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.40995e+01
Coefficient B			3.19632e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			422.80
Temperature range, max.			654.26
η	0.0014451	Pa×s	422.80	Calculated Property
η	0.0009368	Pa×s	448.52	Calculated Property
η	0.0006365	Pa×s	474.23	Calculated Property
η	0.0004500	Pa×s	499.95	Calculated Property
η	0.0003292	Pa×s	525.67	Calculated Property
η	0.0002479	Pa×s	551.39	Calculated Property
η	0.0001914	Pa×s	577.10	Calculated Property
η	0.0001512	Pa×s	602.82	Calculated Property
η	0.0001217	Pa×s	628.54	Calculated Property
η	0.0000996	Pa×s	654.26	Calculated Property

Similar Compounds

Find more compounds similar to 5-Hydroxy-4-methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-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

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