Chemical Properties of (3R,4R)-3-((7-Methoxybenzo[d][1,3]dioxol-5-yl)methyl)-4-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one (CAS 101751-71-7)

InChI

InChI=1S/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m1/s1

InChI Key

BFDODNWEBMWJIS-CVEARBPZSA-N

Formula

C23H26O8

SMILES

COc1cc(CC2COC(=O)C2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC

Molecular Weight¹

430.45

CAS

101751-71-7

• 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°	-393.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1043.11	kJ/mol	Joback Calculated Property
ΔfusH°	61.34	kJ/mol	Joback Calculated Property
ΔvapH°	102.90	kJ/mol	Joback Calculated Property
log10WS	-4.53		Crippen Calculated Property
logPoct/wat	3.024		Crippen Calculated Property
McVol	308.350	ml/mol	McGowan Calculated Property
Pc	1474.75	kPa	Joback Calculated Property
Inp	[3402.50; 3402.50]
Inp	3402.50		NIST
Inp	3402.50		NIST
Tboil	1069.25	K	Joback Calculated Property
Tc	1317.35	K	Joback Calculated Property
Tfus	742.62	K	Joback Calculated Property
Vc	1.147	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1066.31; 1089.66]	J/mol×K	[1069.25; 1317.35]
Cp,gas	1066.31	J/mol×K	1069.25	Joback Calculated Property
Cp,gas	1075.71	J/mol×K	1110.60	Joback Calculated Property
Cp,gas	1082.75	J/mol×K	1151.95	Joback Calculated Property
Cp,gas	1087.41	J/mol×K	1193.30	Joback Calculated Property
Cp,gas	1089.66	J/mol×K	1234.65	Joback Calculated Property
Cp,gas	1089.47	J/mol×K	1276.00	Joback Calculated Property
Cp,gas	1086.84	J/mol×K	1317.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3R,4R)-3-((7-Methoxybenzo[d][1,3]dioxol-5-yl)methyl)-4-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one.

Sources

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

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