Chemical Properties of Fumaric acid, 2-isopropylphenyl 2-ethylhexyl ester

InChI

InChI=1S/C21H30O4/c1-5-7-10-17(6-2)15-24-20(22)13-14-21(23)25-19-12-9-8-11-18(19)16(3)4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3/b14-13+

InChI Key

YJZHPTOLPYRRIO-BUHFOSPRSA-N

Formula

C21H30O4

SMILES

CCCCC(CC)COC(=O)C=CC(=O)Oc1ccccc1C(C)C

Molecular Weight¹

346.46

• 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).
• P_c : Critical Pressure (kPa).
• 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°	45.69	kJ/mol	Joback Calculated Property
log10WS	-5.85		Relay (1.0) Calculated Property
logPoct/wat	5.031		Crippen Calculated Property
McVol	293.570	ml/mol	McGowan Calculated Property
Pc	1239.83	kPa	Joback Calculated Property
Inp	[2361.00; 2361.00]
Inp	2361.00		NIST
Inp	2361.00		NIST
Tboil	620.78	K	Relay (1.0) Calculated Property
Tfus	274.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[414.31; 967.89]	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			-2.53500e+00
Coefficient B			1.78268e+00
Coefficient C			-9.83760e-04
Coefficient D			1.71500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.31	J/mol×K	273.00	Calculated Property
Cp,gas	512.61	J/mol×K	353.78	Calculated Property
Cp,gas	600.44	J/mol×K	434.56	Calculated Property
Cp,gas	678.35	J/mol×K	515.33	Calculated Property
Cp,gas	746.89	J/mol×K	596.11	Calculated Property
Cp,gas	806.59	J/mol×K	676.89	Calculated Property
Cp,gas	858.00	J/mol×K	757.67	Calculated Property
Cp,gas	901.66	J/mol×K	838.44	Calculated Property
Cp,gas	938.10	J/mol×K	919.22	Calculated Property
Cp,gas	967.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011393; 0.0000468]	Pa×s	[414.95; 724.37]	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			-1.42512e+01
Coefficient B			3.10128e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			414.95
Temperature range, max.			724.37
η	0.0011393	Pa×s	414.95	Calculated Property
η	0.0006431	Pa×s	449.33	Calculated Property
η	0.0003938	Pa×s	483.71	Calculated Property
η	0.0002573	Pa×s	518.09	Calculated Property
η	0.0001773	Pa×s	552.47	Calculated Property
η	0.0001276	Pa×s	586.85	Calculated Property
η	0.0000952	Pa×s	621.23	Calculated Property
η	0.0000733	Pa×s	655.61	Calculated Property
η	0.0000579	Pa×s	689.99	Calculated Property
η	0.0000468	Pa×s	724.37	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-isopropylphenyl 2-ethylhexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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