Chemical Properties of Fumaric acid, 3,5-dimethylphenyl 2-ethylhexyl ester

InChI

InChI=1S/C20H28O4/c1-5-7-8-17(6-2)14-23-19(21)9-10-20(22)24-18-12-15(3)11-16(4)13-18/h9-13,17H,5-8,14H2,1-4H3/b10-9-

InChI Key

WSDNHSPDPXRVKI-MDZDMXLPSA-N

Formula

C20H28O4

SMILES

CCCCC(CC)COC(=O)/C=C/C(=O)Oc1cc(C)cc(C)c1

Molecular Weight¹

332.44

• 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°	46.24	kJ/mol	Joback Calculated Property
log10WS	-6.27		Relay (1.0) Calculated Property
logPoct/wat	4.525		Crippen Calculated Property
McVol	279.480	ml/mol	McGowan Calculated Property
Pc	1306.12	kPa	Joback Calculated Property
Inp	[2414.00; 2414.00]
Inp	2414.00		NIST
Inp	2414.00		NIST
Tboil	632.72	K	Relay (1.0) Calculated Property
Tfus	284.72	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	[395.96; 912.71]	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			1.43550e+01
Coefficient B			1.62228e+00
Coefficient C			-8.59120e-04
Coefficient D			1.35200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	395.96	J/mol×K	273.00	Calculated Property
Cp,gas	486.74	J/mol×K	353.78	Calculated Property
Cp,gas	568.19	J/mol×K	434.56	Calculated Property
Cp,gas	640.72	J/mol×K	515.33	Calculated Property
Cp,gas	704.77	J/mol×K	596.11	Calculated Property
Cp,gas	760.76	J/mol×K	676.89	Calculated Property
Cp,gas	809.12	J/mol×K	757.67	Calculated Property
Cp,gas	850.28	J/mol×K	838.44	Calculated Property
Cp,gas	884.67	J/mol×K	919.22	Calculated Property
Cp,gas	912.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008265; 0.0000575]	Pa×s	[431.20; 711.36]	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			-1.38655e+01
Coefficient B			2.91804e+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.			431.20
Temperature range, max.			711.36
η	0.0008265	Pa×s	431.20	Calculated Property
η	0.0005241	Pa×s	462.33	Calculated Property
η	0.0003519	Pa×s	493.46	Calculated Property
η	0.0002478	Pa×s	524.59	Calculated Property
η	0.0001814	Pa×s	555.71	Calculated Property
η	0.0001373	Pa×s	586.84	Calculated Property
η	0.0001069	Pa×s	617.97	Calculated Property
η	0.0000852	Pa×s	649.10	Calculated Property
η	0.0000694	Pa×s	680.23	Calculated Property
η	0.0000575	Pa×s	711.36	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3,5-dimethylphenyl 2-ethylhexyl ester.

Sources

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

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