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).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-89.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-397.05	kJ/mol	Joback Calculated Property
ΔfusH°	27.40	kJ/mol	Joback Calculated Property
ΔvapH°	61.58	kJ/mol	Joback Calculated Property
log10WS	-3.09		Crippen Calculated Property
logPoct/wat	2.465		Crippen Calculated Property
McVol	182.510	ml/mol	McGowan Calculated Property
Pc	2510.03	kPa	Joback Calculated Property
Inp	[2168.10; 2168.10]
Inp	2168.10		NIST
Inp	2168.10		NIST
Tboil	687.28	K	Joback Calculated Property
Tc	927.69	K	Joback Calculated Property
Tfus	411.64	K	Joback Calculated Property
Vc	0.676	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[506.08; 593.99]	J/mol×K	[687.28; 927.69]
Cp,gas	506.08	J/mol×K	687.28	Joback Calculated Property
Cp,gas	524.08	J/mol×K	727.35	Joback Calculated Property
Cp,gas	540.75	J/mol×K	767.42	Joback Calculated Property
Cp,gas	556.07	J/mol×K	807.49	Joback Calculated Property
Cp,gas	570.06	J/mol×K	847.55	Joback Calculated Property
Cp,gas	582.70	J/mol×K	887.62	Joback Calculated Property
Cp,gas	593.99	J/mol×K	927.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S)-4-Methoxy-6-phenethyl-5,6-dihydro-2H-pyran-2-one.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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