Chemical Properties of 2'-Hydroxy-3,3',4,4',5',6'-hexamethoxy-chalcone (CAS 78417-27-3)

InChI

InChI=1S/C21H24O8/c1-24-14-10-8-12(11-15(14)25-2)7-9-13(22)16-17(23)19(27-4)21(29-6)20(28-5)18(16)26-3/h7-11,23H,1-6H3/b9-7+

InChI Key

YJWMUOUYEWHGFK-VQHVLOKHSA-N

Formula

C21H24O8

SMILES

COc1ccc(C=CC(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)cc1OC

Molecular Weight¹

404.41

CAS

78417-27-3

• 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).
• 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°	50.61	kJ/mol	Joback Calculated Property
log10WS	-3.58		Relay (1.0) Calculated Property
logPoct/wat	3.340		Crippen Calculated Property
McVol	297.590	ml/mol	McGowan Calculated Property
Inp	[3220.50; 3220.50]
Inp	3220.50		NIST
Inp	3220.50		NIST
Tboil	691.86	K	Relay (1.0) Calculated Property
Tfus	436.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[448.00; 939.30]	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			1.39040e+02
Coefficient B			1.25152e+00
Coefficient C			-4.34220e-04
Coefficient D			-1.70400e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	448.00	J/mol×K	273.00	Calculated Property
Cp,gas	526.70	J/mol×K	353.78	Calculated Property
Cp,gas	599.50	J/mol×K	434.56	Calculated Property
Cp,gas	666.34	J/mol×K	515.33	Calculated Property
Cp,gas	727.18	J/mol×K	596.11	Calculated Property
Cp,gas	781.94	J/mol×K	676.89	Calculated Property
Cp,gas	830.60	J/mol×K	757.67	Calculated Property
Cp,gas	873.07	J/mol×K	838.44	Calculated Property
Cp,gas	909.33	J/mol×K	919.22	Calculated Property
Cp,gas	939.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000039; 0.0000011]	Pa×s	[744.34; 891.69]	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			-1.98756e+01
Coefficient B			5.51483e+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.			744.34
Temperature range, max.			891.69
η	0.0000039	Pa×s	744.34	Calculated Property
η	0.0000033	Pa×s	760.71	Calculated Property
η	0.0000028	Pa×s	777.08	Calculated Property
η	0.0000024	Pa×s	793.46	Calculated Property
η	0.0000021	Pa×s	809.83	Calculated Property
η	0.0000018	Pa×s	826.20	Calculated Property
η	0.0000016	Pa×s	842.57	Calculated Property
η	0.0000014	Pa×s	858.95	Calculated Property
η	0.0000013	Pa×s	875.32	Calculated Property
η	0.0000011	Pa×s	891.69	Calculated Property

Similar Compounds

Find more compounds similar to 2'-Hydroxy-3,3',4,4',5',6'-hexamethoxy-chalcone.

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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