Chemical Properties of (S)-4-Methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one (CAS 587-63-3)

InChI

InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m1/s1

InChI Key

VOOYTQRREPYRIW-GFCCVEGCSA-N

Formula

C14H16O3

SMILES

COC1=CC(=O)OC(CCc2ccccc2)C1

Molecular Weight¹

232.28

CAS

587-63-3

• 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°	28.48	kJ/mol	Joback Calculated Property
logPoct/wat	2.465		Crippen Calculated Property
McVol	182.510	ml/mol	McGowan Calculated Property
Inp	[2168.10; 2168.10]
Inp	2168.10		NIST
Inp	2168.10		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	[244.70; 596.86]	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			-2.61180e+01
Coefficient B			1.16272e+00
Coefficient C			-6.57440e-04
Coefficient D			1.17700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.70	J/mol×K	273.00	Calculated Property
Cp,gas	308.15	J/mol×K	353.78	Calculated Property
Cp,gas	364.66	J/mol×K	434.56	Calculated Property
Cp,gas	414.58	J/mol×K	515.33	Calculated Property
Cp,gas	458.30	J/mol×K	596.11	Calculated Property
Cp,gas	496.19	J/mol×K	676.89	Calculated Property
Cp,gas	528.62	J/mol×K	757.67	Calculated Property
Cp,gas	555.96	J/mol×K	838.44	Calculated Property
Cp,gas	578.58	J/mol×K	919.22	Calculated Property
Cp,gas	596.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015815; 0.0002494]	Pa×s	[366.22; 602.61]	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			-1.11581e+01
Coefficient B			1.72442e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			366.22
Temperature range, max.			602.61
η	0.0015815	Pa×s	366.22	Calculated Property
η	0.0011541	Pa×s	392.49	Calculated Property
η	0.0008761	Pa×s	418.75	Calculated Property
η	0.0006871	Pa×s	445.02	Calculated Property
η	0.0005536	Pa×s	471.28	Calculated Property
η	0.0004564	Pa×s	497.55	Calculated Property
η	0.0003836	Pa×s	523.81	Calculated Property
η	0.0003278	Pa×s	550.08	Calculated Property
η	0.0002841	Pa×s	576.34	Calculated Property
η	0.0002494	Pa×s	602.61	Calculated Property

Similar Compounds

Find more compounds similar to (S)-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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