Chemical Properties of 5-((1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole (CAS 13060-15-6)

InChI

InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3

InChI Key

ONDWGDNAFRAXCN-UHFFFAOYSA-N

Formula

C22H24O7

SMILES

COc1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc(OC)c1OC

Molecular Weight¹

400.42

CAS

13060-15-6

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.8689		Relay (... Calculated Property
ΔfG°	-198.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-772.71	kJ/mol	Relay (... Calculated Property
ΔfusH°	65.63	kJ/mol	Joback Calculated Property
ΔvapH°	135.20	kJ/mol	Relay (... Calculated Property
IE	7.48	eV	Relay (... Calculated Property
log10WS	-3.91		Relay (... Calculated Property
logPoct/wat	3.516		Crippen Calculated Property
McVol	281.830	ml/mol	McGowan Calculated Property
Pc	1703.31	kPa	Joback Calculated Property
Inp	[3212.80; 3212.80]
Inp	3212.80		NIST
Inp	3212.80		NIST
Tboil	716.22	K	Relay (... Calculated Property
Tc	1030.49	K	Relay (... Calculated Property
Tfus	428.96	K	Relay (... Calculated Property
Vc	1.097	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[977.78; 1044.88]	J/mol×K	[980.17; 1225.64]
Cp,gas	977.78	J/mol×K	980.17	Joback Calculated Property
Cp,gas	992.46	J/mol×K	1021.08	Joback Calculated Property
Cp,gas	1005.64	J/mol×K	1061.99	Joback Calculated Property
Cp,gas	1017.40	J/mol×K	1102.90	Joback Calculated Property
Cp,gas	1027.80	J/mol×K	1143.81	Joback Calculated Property
Cp,gas	1036.94	J/mol×K	1184.72	Joback Calculated Property
Cp,gas	1044.88	J/mol×K	1225.64	Joback Calculated Property
η	[0.0004473; 0.0012124]	Pa×s	[668.65; 980.17]
η	0.0012124	Pa×s	668.65	Joback Calculated Property
η	0.0009671	Pa×s	720.57	Joback Calculated Property
η	0.0007952	Pa×s	772.49	Joback Calculated Property
η	0.0006702	Pa×s	824.41	Joback Calculated Property
η	0.0005764	Pa×s	876.33	Joback Calculated Property
η	0.0005042	Pa×s	928.25	Joback Calculated Property
η	0.0004473	Pa×s	980.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-((1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole.

Sources

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

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