Chemical Properties of Fumaric acid, 2-methoxyphenyl 2-methylpent-3-yl ester

InChI

InChI=1S/C17H22O5/c1-5-13(12(2)3)21-16(18)10-11-17(19)22-15-9-7-6-8-14(15)20-4/h6-13H,5H2,1-4H3/b11-10+

InChI Key

RJFOZJKPZIFEEV-ZHACJKMWSA-N

Formula

C17H22O5

SMILES

CCC(OC(=O)C=CC(=O)Oc1ccccc1OC)C(C)C

Molecular Weight¹

306.35

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.52	kJ/mol	Joback Calculated Property
logPoct/wat	3.135		Crippen Calculated Property
McVol	243.080	ml/mol	McGowan Calculated Property
Inp	[2144.00; 2144.00]
Inp	2144.00		NIST
Inp	2144.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[344.86; 780.02]	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			2.66010e+01
Coefficient B			1.33948e+00
Coefficient C			-6.55160e-04
Coefficient D			6.91000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	344.86	J/mol×K	273.00	Calculated Property
Cp,gas	421.54	J/mol×K	353.78	Calculated Property
Cp,gas	490.63	J/mol×K	434.56	Calculated Property
Cp,gas	552.35	J/mol×K	515.33	Calculated Property
Cp,gas	606.91	J/mol×K	596.11	Calculated Property
Cp,gas	654.53	J/mol×K	676.89	Calculated Property
Cp,gas	695.43	J/mol×K	757.67	Calculated Property
Cp,gas	729.84	J/mol×K	838.44	Calculated Property
Cp,gas	757.96	J/mol×K	919.22	Calculated Property
Cp,gas	780.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012260; 0.0000572]	Pa×s	[392.10; 678.55]	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			-1.39642e+01
Coefficient B			2.84673e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			392.10
Temperature range, max.			678.55
η	0.0012260	Pa×s	392.10	Calculated Property
η	0.0007108	Pa×s	423.93	Calculated Property
η	0.0004447	Pa×s	455.76	Calculated Property
η	0.0002958	Pa×s	487.58	Calculated Property
η	0.0002068	Pa×s	519.41	Calculated Property
η	0.0001507	Pa×s	551.24	Calculated Property
η	0.0001137	Pa×s	583.07	Calculated Property
η	0.0000883	Pa×s	614.89	Calculated Property
η	0.0000703	Pa×s	646.72	Calculated Property
η	0.0000572	Pa×s	678.55	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-methoxyphenyl 2-methylpent-3-yl ester.

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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