Chemical Properties of (3R,4R)-3-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one (CAS 58311-20-9)

InChI

InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m1/s1

InChI Key

LEVKKQBBEVGIKN-CVEARBPZSA-N

Formula

C21H22O6

SMILES

COc1ccc(CC2COC(=O)C2Cc2ccc3c(c2)OCO3)cc1OC

Molecular Weight¹

370.40

CAS

58311-20-9

• 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°	-181.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-714.45	kJ/mol	Joback Calculated Property
ΔfusH°	54.57	kJ/mol	Joback Calculated Property
ΔvapH°	92.31	kJ/mol	Joback Calculated Property
log10WS	-4.29		Crippen Calculated Property
logPoct/wat	3.007		Crippen Calculated Property
McVol	268.430	ml/mol	McGowan Calculated Property
Pc	1813.86	kPa	Joback Calculated Property
Inp	[3109.20; 3109.20]
Inp	3109.20		NIST
Inp	3109.20		NIST
Tboil	968.69	K	Joback Calculated Property
Tc	1217.59	K	Joback Calculated Property
Tfus	650.58	K	Joback Calculated Property
Vc	1.000	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[900.82; 956.82]	J/mol×K	[968.69; 1217.59]
Cp,gas	900.82	J/mol×K	968.69	Joback Calculated Property
Cp,gas	914.42	J/mol×K	1010.17	Joback Calculated Property
Cp,gas	926.27	J/mol×K	1051.66	Joback Calculated Property
Cp,gas	936.41	J/mol×K	1093.14	Joback Calculated Property
Cp,gas	944.85	J/mol×K	1134.63	Joback Calculated Property
Cp,gas	951.64	J/mol×K	1176.11	Joback Calculated Property
Cp,gas	956.82	J/mol×K	1217.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3R,4R)-3-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one.

Sources

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

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