Chemical Properties of (S)-5-Allyl-1,3-dimethoxy-2-((1-(3,4,5-trimethoxyphenyl)propan-2-yl)oxy)benzene (CAS 836632-58-7)

InChI

InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3/t15-/m1/s1

InChI Key

ZOPUPXKPXCSWAE-OAHLLOKOSA-N

Formula

C23H30O6

SMILES

C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1

Molecular Weight¹

402.48

CAS

836632-58-7

• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.40	kJ/mol	Joback Calculated Property
ΔvapH°	114.94	kJ/mol	Relay (1.0) Calculated Property
IE	7.44	eV	Relay (1.0) Calculated Property
log10WS	-4.03		Relay (1.0) Calculated Property
logPoct/wat	4.468		Crippen Calculated Property
McVol	318.330	ml/mol	McGowan Calculated Property
Inp	[2766.30; 2766.30]
Inp	2766.30		NIST
Inp	2766.30		NIST
Tboil	698.64	K	Relay (1.0) Calculated Property
Tfus	384.63	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1010.60; 1069.86]	J/mol×K	[939.84; 1157.87]
Cp,gas	1010.60	J/mol×K	939.84	Joback Calculated Property
Cp,gas	1025.11	J/mol×K	976.18	Joback Calculated Property
Cp,gas	1037.83	J/mol×K	1012.52	Joback Calculated Property
Cp,gas	1048.70	J/mol×K	1048.86	Joback Calculated Property
Cp,gas	1057.69	J/mol×K	1085.20	Joback Calculated Property
Cp,gas	1064.76	J/mol×K	1121.54	Joback Calculated Property
Cp,gas	1069.86	J/mol×K	1157.87	Joback Calculated Property
η	[0.0000135; 0.0000841]	Pa×s	[593.55; 939.84]
η	0.0000841	Pa×s	593.55	Joback Calculated Property
η	0.0000542	Pa×s	651.27	Joback Calculated Property
η	0.0000375	Pa×s	708.98	Joback Calculated Property
η	0.0000275	Pa×s	766.69	Joback Calculated Property
η	0.0000210	Pa×s	824.41	Joback Calculated Property
η	0.0000166	Pa×s	882.12	Joback Calculated Property
η	0.0000135	Pa×s	939.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S)-5-Allyl-1,3-dimethoxy-2-((1-(3,4,5-trimethoxyphenyl)propan-2-yl)oxy)benzene.

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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