Chemical Properties of (S)-6-(2-(Benzo[d][1,3]dioxol-5-yl)ethyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one (CAS 19902-91-1)

InChI

InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m1/s1

InChI Key

RSIWXFIBHXYNFM-LLVKDONJSA-N

Formula

C15H16O5

SMILES

COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1

Molecular Weight¹

276.28

CAS

19902-91-1

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7005		Relay (... Calculated Property
ΔfG°	-204.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-655.85	kJ/mol	Relay (... Calculated Property
ΔfusH°	42.24	kJ/mol	Joback Calculated Property
ΔvapH°	112.14	kJ/mol	Relay (... Calculated Property
IE	8.11	eV	Relay (... Calculated Property
log10WS	-3.81		Relay (... Calculated Property
logPoct/wat	2.194		Crippen Calculated Property
McVol	197.480	ml/mol	McGowan Calculated Property
Pc	2558.51	kPa	Joback Calculated Property
Inp	[2571.80; 2571.80]
Inp	2571.80		NIST
Inp	2571.80		NIST
Tboil	659.86	K	Relay (... Calculated Property
Tc	896.13	K	Relay (... Calculated Property
Tfus	339.35	K	Relay (... Calculated Property
Vc	0.754	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[600.99; 675.33]	J/mol×K	[785.43; 1030.55]
Cp,gas	600.99	J/mol×K	785.43	Joback Calculated Property
Cp,gas	616.69	J/mol×K	826.28	Joback Calculated Property
Cp,gas	631.03	J/mol×K	867.14	Joback Calculated Property
Cp,gas	644.04	J/mol×K	907.99	Joback Calculated Property
Cp,gas	655.74	J/mol×K	948.85	Joback Calculated Property
Cp,gas	666.16	J/mol×K	989.70	Joback Calculated Property
Cp,gas	675.33	J/mol×K	1030.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S)-6-(2-(Benzo[d][1,3]dioxol-5-yl)ethyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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