Chemical Properties of (3R,4R)-3-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-((7-methoxybenzo[d][1,3]dioxol-5-yl)methyl)dihydrofuran-2(3H)-one (CAS 944284-56-4)

InChI

InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)4-14-9-24-21(22)15(14)5-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3/t14-,15+/m1/s1

InChI Key

GBQHDHMFTXPYAM-CABCVRRESA-N

Formula

C21H20O7

SMILES

COc1cc(CC2COC(=O)C2Cc2ccc3c(c2)OCO3)cc2c1OCO2

Molecular Weight¹

384.38

CAS

944284-56-4

• 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

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	[377.80; 887.73]	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			-4.89880e+01
Coefficient B			1.89272e+00
Coefficient C			-1.30060e-03
Coefficient D			3.44600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	377.80	J/mol×K	273.00	Calculated Property
Cp,gas	473.09	J/mol×K	353.78	Calculated Property
Cp,gas	556.18	J/mol×K	434.56	Calculated Property
Cp,gas	628.16	J/mol×K	515.33	Calculated Property
Cp,gas	690.11	J/mol×K	596.11	Calculated Property
Cp,gas	743.14	J/mol×K	676.89	Calculated Property
Cp,gas	788.32	J/mol×K	757.67	Calculated Property
Cp,gas	826.76	J/mol×K	838.44	Calculated Property
Cp,gas	859.53	J/mol×K	919.22	Calculated Property
Cp,gas	887.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019440; 0.0009663]	Pa×s	[670.77; 850.59]	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			-9.54936e+00
Coefficient B			2.21780e+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.			670.77
Temperature range, max.			850.59
η	0.0019440	Pa×s	670.77	Calculated Property
η	0.0017667	Pa×s	690.75	Calculated Property
η	0.0016142	Pa×s	710.73	Calculated Property
η	0.0014822	Pa×s	730.71	Calculated Property
η	0.0013672	Pa×s	750.69	Calculated Property
η	0.0012664	Pa×s	770.67	Calculated Property
η	0.0011775	Pa×s	790.65	Calculated Property
η	0.0010989	Pa×s	810.63	Calculated Property
η	0.0010289	Pa×s	830.61	Calculated Property
η	0.0009663	Pa×s	850.59	Calculated Property

Similar Compounds

Find more compounds similar to (3R,4R)-3-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-((7-methoxybenzo[d][1,3]dioxol-5-yl)methyl)dihydrofuran-2(3H)-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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