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

InChI

InChI=1S/C21H30O5/c1-5-7-10-17(6-2)15-24-20(22)13-14-21(23)26-19-12-9-8-11-18(19)25-16(3)4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3/b14-13+

InChI Key

RFGZZRQREVSUHI-BUHFOSPRSA-N

Formula

C21H30O5

SMILES

CCCCC(CC)COC(=O)C=CC(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

362.46

• 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°	46.88	kJ/mol	Joback Calculated Property
log10WS	-5.21		Relay (1.0) Calculated Property
logPoct/wat	4.695		Crippen Calculated Property
McVol	299.440	ml/mol	McGowan Calculated Property
Pc	1225.12	kPa	Joback Calculated Property
Inp	[2437.00; 2437.00]
Inp	2437.00		NIST
Inp	2437.00		NIST
Tboil	628.86	K	Relay (1.0) Calculated Property
Tfus	283.14	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	[429.71; 986.38]	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			2.29650e+01
Coefficient B			1.71948e+00
Coefficient C			-8.72760e-04
Coefficient D			1.16700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	429.71	J/mol×K	273.00	Calculated Property
Cp,gas	527.21	J/mol×K	353.78	Calculated Property
Cp,gas	614.94	J/mol×K	434.56	Calculated Property
Cp,gas	693.26	J/mol×K	515.33	Calculated Property
Cp,gas	762.55	J/mol×K	596.11	Calculated Property
Cp,gas	823.17	J/mol×K	676.89	Calculated Property
Cp,gas	875.50	J/mol×K	757.67	Calculated Property
Cp,gas	919.90	J/mol×K	838.44	Calculated Property
Cp,gas	956.74	J/mol×K	919.22	Calculated Property
Cp,gas	986.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007326; 0.0000357]	Pa×s	[437.18; 740.59]	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			-1.45921e+01
Coefficient B			3.22337e+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.			437.18
Temperature range, max.			740.59
η	0.0007326	Pa×s	437.18	Calculated Property
η	0.0004321	Pa×s	470.89	Calculated Property
η	0.0002735	Pa×s	504.60	Calculated Property
η	0.0001833	Pa×s	538.32	Calculated Property
η	0.0001288	Pa×s	572.03	Calculated Property
η	0.0000941	Pa×s	605.74	Calculated Property
η	0.0000711	Pa×s	639.45	Calculated Property
η	0.0000552	Pa×s	673.16	Calculated Property
η	0.0000440	Pa×s	706.87	Calculated Property
η	0.0000357	Pa×s	740.59	Calculated Property

Similar Compounds

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

Sources

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

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