Chemical Properties of (1S,2R)-2-(4-Allyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol (CAS 452956-63-7)

InChI

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

InChI Key

RKIYTFCMWRXPHL-UHFFFAOYSA-N

Formula

C22H28O6

SMILES

C=CCc1ccc(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1

Molecular Weight¹

388.45

CAS

452956-63-7

• 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).
• 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°	-267.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-780.16	kJ/mol	Joback Calculated Property
ΔfusH°	40.57	kJ/mol	Joback Calculated Property
ΔvapH°	99.71	kJ/mol	Joback Calculated Property
log10WS	-5.43		Crippen Calculated Property
logPoct/wat	3.950		Crippen Calculated Property
McVol	304.240	ml/mol	McGowan Calculated Property
Pc	1394.37	kPa	Joback Calculated Property
Inp	[2940.00; 2940.00]
Inp	2940.00		NIST
Inp	2940.00		NIST
Tboil	981.10	K	Joback Calculated Property
Tc	1203.15	K	Joback Calculated Property
Tfus	593.35	K	Joback Calculated Property
Vc	1.129	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[979.42; 1026.08]	J/mol×K	[981.10; 1203.15]
Cp,gas	979.42	J/mol×K	981.10	Joback Calculated Property
Cp,gas	991.52	J/mol×K	1018.11	Joback Calculated Property
Cp,gas	1001.92	J/mol×K	1055.12	Joback Calculated Property
Cp,gas	1010.60	J/mol×K	1092.12	Joback Calculated Property
Cp,gas	1017.53	J/mol×K	1129.13	Joback Calculated Property
Cp,gas	1022.70	J/mol×K	1166.14	Joback Calculated Property
Cp,gas	1026.08	J/mol×K	1203.15	Joback Calculated Property
η	[0.0000024; 0.0000495]	Pa×s	[593.35; 981.10]
η	0.0000495	Pa×s	593.35	Joback Calculated Property
η	0.0000234	Pa×s	657.98	Joback Calculated Property
η	0.0000126	Pa×s	722.60	Joback Calculated Property
η	0.0000075	Pa×s	787.23	Joback Calculated Property
η	0.0000049	Pa×s	851.85	Joback Calculated Property
η	0.0000033	Pa×s	916.48	Joback Calculated Property
η	0.0000024	Pa×s	981.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1S,2R)-2-(4-Allyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol.

Sources

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

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