Chemical Properties of (1S,2R)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol (CAS 162409-91-8)

InChI

InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3

InChI Key

IQBXVNSNERBTIG-UHFFFAOYSA-N

Formula

C22H28O6

SMILES

C=CCc1cc(OC)c(OC(C)C(O)c2ccc(OC)c(OC)c2)c(OC)c1

Molecular Weight¹

388.45

CAS

162409-91-8

• 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).
• 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°	40.57	kJ/mol	Joback Calculated Property
ΔvapH°	125.20	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.97		Relay (1.0) Calculated Property
logPoct/wat	3.950		Crippen Calculated Property
McVol	304.240	ml/mol	McGowan Calculated Property
Inp	[2870.30; 2870.30]
Inp	2870.30		NIST
Inp	2870.30		NIST
Tboil	698.53	K	Relay (1.0) Calculated Property
Tfus	420.51	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, Ionization energy 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	[449.51; 985.81]	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			1.13011e+02
Coefficient B			1.34840e+00
Coefficient C			-4.04900e-04
Coefficient D			-7.07000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	449.51	J/mol×K	273.00	Calculated Property
Cp,gas	536.24	J/mol×K	353.78	Calculated Property
Cp,gas	616.70	J/mol×K	434.56	Calculated Property
Cp,gas	690.68	J/mol×K	515.33	Calculated Property
Cp,gas	757.95	J/mol×K	596.11	Calculated Property
Cp,gas	818.28	J/mol×K	676.89	Calculated Property
Cp,gas	871.46	J/mol×K	757.67	Calculated Property
Cp,gas	917.26	J/mol×K	838.44	Calculated Property
Cp,gas	955.45	J/mol×K	919.22	Calculated Property
Cp,gas	985.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000495; 0.0000052]	Pa×s	[593.35; 842.37]	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			-1.75538e+01
Coefficient B			4.53302e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			593.35
Temperature range, max.			842.37
η	0.0000495	Pa×s	593.35	Calculated Property
η	0.0000352	Pa×s	621.02	Calculated Property
η	0.0000258	Pa×s	648.69	Calculated Property
η	0.0000194	Pa×s	676.36	Calculated Property
η	0.0000149	Pa×s	704.03	Calculated Property
η	0.0000117	Pa×s	731.70	Calculated Property
η	0.0000093	Pa×s	759.37	Calculated Property
η	0.0000075	Pa×s	787.04	Calculated Property
η	0.0000062	Pa×s	814.71	Calculated Property
η	0.0000052	Pa×s	842.37	Calculated Property

Similar Compounds

Find more compounds similar to (1S,2R)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol.

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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