Chemical Properties of Fumaric acid, 2-ethylphenyl isobutyl ester

InChI

InChI=1S/C16H20O4/c1-4-13-7-5-6-8-14(13)20-16(18)10-9-15(17)19-11-12(2)3/h5-10,12H,4,11H2,1-3H3/b10-9+

InChI Key

KOGVAGQWEJCZMU-MDZDMXLPSA-N

Formula

C16H20O4

SMILES

CCc1ccccc1OC(=O)C=CC(=O)OCC(C)C

Molecular Weight¹

276.33

• 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°	36.26	kJ/mol	Joback Calculated Property
log10WS	-4.39		Relay (1.0) Calculated Property
logPoct/wat	2.910		Crippen Calculated Property
McVol	223.120	ml/mol	McGowan Calculated Property
Inp	[1969.00; 1969.00]
Inp	1969.00		NIST
Inp	1969.00		NIST
Tboil	589.16	K	Relay (1.0) Calculated Property
Tfus	298.02	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	[308.55; 709.39]	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			3.69200e+00
Coefficient B			1.30176e+00
Coefficient C			-7.08560e-04
Coefficient D			1.12500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	308.55	J/mol×K	273.00	Calculated Property
Cp,gas	380.52	J/mol×K	353.78	Calculated Property
Cp,gas	444.81	J/mol×K	434.56	Calculated Property
Cp,gas	501.76	J/mol×K	515.33	Calculated Property
Cp,gas	551.73	J/mol×K	596.11	Calculated Property
Cp,gas	595.08	J/mol×K	676.89	Calculated Property
Cp,gas	632.17	J/mol×K	757.67	Calculated Property
Cp,gas	663.34	J/mol×K	838.44	Calculated Property
Cp,gas	688.97	J/mol×K	919.22	Calculated Property
Cp,gas	709.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016471; 0.0000875]	Pa×s	[373.60; 647.43]	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			-1.33484e+01
Coefficient B			2.59266e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			373.60
Temperature range, max.			647.43
η	0.0016471	Pa×s	373.60	Calculated Property
η	0.0009767	Pa×s	404.03	Calculated Property
η	0.0006231	Pa×s	434.45	Calculated Property
η	0.0004217	Pa×s	464.88	Calculated Property
η	0.0002994	Pa×s	495.30	Calculated Property
η	0.0002211	Pa×s	525.73	Calculated Property
η	0.0001688	Pa×s	556.15	Calculated Property
η	0.0001326	Pa×s	586.58	Calculated Property
η	0.0001066	Pa×s	617.00	Calculated Property
η	0.0000875	Pa×s	647.43	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-ethylphenyl isobutyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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