Chemical Properties of 6-Methoxyeugenyl isovalerate (CAS 957467-00-4)

InChI

InChI=1S/C16H22O4/c1-6-7-12-9-13(18-4)16(14(10-12)19-5)20-15(17)8-11(2)3/h6,9-11H,1,7-8H2,2-5H3

InChI Key

JWXZLHSKHNEXMZ-UHFFFAOYSA-N

Formula

C16H22O4

SMILES

C=CCc1cc(OC)c(OC(=O)CC(C)C)c(OC)c1

Molecular Weight¹

278.34

CAS

957467-00-4

• 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°	32.01	kJ/mol	Joback Calculated Property
ΔvapH°	83.12	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.72		Relay (1.0) Calculated Property
logPoct/wat	3.384		Crippen Calculated Property
McVol	227.420	ml/mol	McGowan Calculated Property
Inp	[1951.40; 1951.40]
Inp	1951.40		NIST
Inp	1951.40		NIST
Tboil	585.92	K	Relay (1.0) Calculated Property
Tfus	312.73	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	[332.32; 734.27]	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			6.90720e+01
Coefficient B			1.07118e+00
Coefficient C			-3.86180e-04
Coefficient D			-1.98000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	332.32	J/mol×K	273.00	Calculated Property
Cp,gas	398.82	J/mol×K	353.78	Calculated Property
Cp,gas	460.01	J/mol×K	434.56	Calculated Property
Cp,gas	515.82	J/mol×K	515.33	Calculated Property
Cp,gas	566.19	J/mol×K	596.11	Calculated Property
Cp,gas	611.06	J/mol×K	676.89	Calculated Property
Cp,gas	650.37	J/mol×K	757.67	Calculated Property
Cp,gas	684.05	J/mol×K	838.44	Calculated Property
Cp,gas	712.04	J/mol×K	919.22	Calculated Property
Cp,gas	734.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007206; 0.0000911]	Pa×s	[404.09; 634.30]	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			-1.29351e+01
Coefficient B			2.30320e+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.			404.09
Temperature range, max.			634.30
η	0.0007206	Pa×s	404.09	Calculated Property
η	0.0005133	Pa×s	429.67	Calculated Property
η	0.0003798	Pa×s	455.25	Calculated Property
η	0.0002902	Pa×s	480.83	Calculated Property
η	0.0002278	Pa×s	506.41	Calculated Property
η	0.0001831	Pa×s	531.98	Calculated Property
η	0.0001501	Pa×s	557.56	Calculated Property
η	0.0001252	Pa×s	583.14	Calculated Property
η	0.0001061	Pa×s	608.72	Calculated Property
η	0.0000911	Pa×s	634.30	Calculated Property

Similar Compounds

Find more compounds similar to 6-Methoxyeugenyl isovalerate.

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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