Chemical Properties of Fumaric acid, 2,4-dimethylpent-3-yl eicosyl ester

InChI

InChI=1S/C31H58O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-34-29(32)24-25-30(33)35-31(27(2)3)28(4)5/h24-25,27-28,31H,6-23,26H2,1-5H3/b25-24+

InChI Key

BFPSTMGFNSVCDS-OCOZRVBESA-N

Formula

C31H58O4

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)OC(C(C)C)C(C)C

Molecular Weight¹

494.79

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1202.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	74.42	kJ/mol	Joback Calculated Property
ΔvapH°	137.05	kJ/mol	Relay (1.0) Calculated Property
log10WS	-9.21		Relay (1.0) Calculated Property
logPoct/wat	9.351		Crippen Calculated Property
McVol	458.230	ml/mol	McGowan Calculated Property
Pc	592.57	kPa	Joback Calculated Property
Inp	[3334.00; 3334.00]
Inp	3334.00		NIST
Inp	3334.00		NIST
Tboil	677.17	K	Relay (1.0) Calculated Property
Tc	858.60	K	Relay (1.0) Calculated Property
Tfus	300.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[680.84; 1605.90]	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			6.29900e+00
Coefficient B			2.87700e+00
Coefficient C			-1.56680e-03
Coefficient D			2.89400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	680.84	J/mol×K	273.00	Calculated Property
Cp,gas	840.83	J/mol×K	353.78	Calculated Property
Cp,gas	984.39	J/mol×K	434.56	Calculated Property
Cp,gas	1112.43	J/mol×K	515.33	Calculated Property
Cp,gas	1225.85	J/mol×K	596.11	Calculated Property
Cp,gas	1325.59	J/mol×K	676.89	Calculated Property
Cp,gas	1412.54	J/mol×K	757.67	Calculated Property
Cp,gas	1487.64	J/mol×K	838.44	Calculated Property
Cp,gas	1551.78	J/mol×K	919.22	Calculated Property
Cp,gas	1605.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005122; 0.0000087]	Pa×s	[473.71; 896.49]	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			-1.62288e+01
Coefficient B			4.09854e+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.			473.71
Temperature range, max.			896.49
η	0.0005122	Pa×s	473.71	Calculated Property
η	0.0002347	Pa×s	520.69	Calculated Property
η	0.0001223	Pa×s	567.66	Calculated Property
η	0.0000704	Pa×s	614.64	Calculated Property
η	0.0000439	Pa×s	661.61	Calculated Property
η	0.0000291	Pa×s	708.59	Calculated Property
η	0.0000203	Pa×s	755.56	Calculated Property
η	0.0000148	Pa×s	802.54	Calculated Property
η	0.0000111	Pa×s	849.51	Calculated Property
η	0.0000087	Pa×s	896.49	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4-dimethylpent-3-yl eicosyl ester.

Sources

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

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