Chemical Properties of Fumaric acid, 2,4,4-trimethylpentyl dec-2-yl ester

InChI

InChI=1S/C22H40O4/c1-7-8-9-10-11-12-13-19(3)26-21(24)15-14-20(23)25-17-18(2)16-22(4,5)6/h14-15,18-19H,7-13,16-17H2,1-6H3/b15-14+

InChI Key

QEQSFFFLNFKJIU-CCEZHUSRSA-N

Formula

C22H40O4

SMILES

CCCCCCCCC(C)OC(=O)C=CC(=O)OCC(C)CC(C)(C)C

Molecular Weight¹

368.55

• 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).
• 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°	47.22	kJ/mol	Joback Calculated Property
logPoct/wat	5.840		Crippen Calculated Property
McVol	331.420	ml/mol	McGowan Calculated Property
Inp	[2330.00; 2330.00]
Inp	2330.00		NIST
Inp	2330.00		NIST
Tboil	608.79	K	Relay (1.0) Calculated Property
Tfus	281.60	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, Log10 of Water solubility in mol/l 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	[488.77; 1142.51]	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			-8.31100e+00
Coefficient B			2.14192e+00
Coefficient C			-1.24580e-03
Coefficient D			2.54700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	488.77	J/mol×K	273.00	Calculated Property
Cp,gas	604.81	J/mol×K	353.78	Calculated Property
Cp,gas	708.12	J/mol×K	434.56	Calculated Property
Cp,gas	799.50	J/mol×K	515.33	Calculated Property
Cp,gas	879.77	J/mol×K	596.11	Calculated Property
Cp,gas	949.72	J/mol×K	676.89	Calculated Property
Cp,gas	1010.17	J/mol×K	757.67	Calculated Property
Cp,gas	1061.91	J/mol×K	838.44	Calculated Property
Cp,gas	1105.76	J/mol×K	919.22	Calculated Property
Cp,gas	1142.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018929; 0.0000357]	Pa×s	[389.70; 706.07]	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			-1.51324e+01
Coefficient B			3.45382e+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.			389.70
Temperature range, max.			706.07
η	0.0018929	Pa×s	389.70	Calculated Property
η	0.0009092	Pa×s	424.85	Calculated Property
η	0.0004885	Pa×s	460.00	Calculated Property
η	0.0002867	Pa×s	495.16	Calculated Property
η	0.0001805	Pa×s	530.31	Calculated Property
η	0.0001204	Pa×s	565.46	Calculated Property
η	0.0000842	Pa×s	600.61	Calculated Property
η	0.0000613	Pa×s	635.76	Calculated Property
η	0.0000461	Pa×s	670.91	Calculated Property
η	0.0000357	Pa×s	706.07	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl dec-2-yl 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

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