Chemical Properties of Fumaric acid, 2,4,4-trimethylpentyl naphth-2-ylmethyl ester

InChI

InChI=1S/C23H28O4/c1-17(14-23(2,3)4)15-26-21(24)11-12-22(25)27-16-18-9-10-19-7-5-6-8-20(19)13-18/h5-13,17H,14-16H2,1-4H3/b12-11+

InChI Key

OMKYRCZPQCDXDZ-VAWYXSNFSA-N

Formula

C23H28O4

SMILES

CC(COC(=O)C=CC(=O)OCc1ccc2ccccc2c1)CC(C)(C)C

Molecular Weight¹

368.47

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	44.00	kJ/mol	Joback Calculated Property
logPoct/wat	5.055		Crippen Calculated Property
McVol	302.290	ml/mol	McGowan Calculated Property
Inp	[2836.00; 2836.00]
Inp	2836.00		NIST
Inp	2836.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[414.59; 981.21]	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			-5.85870e+01
Coefficient B			2.08888e+00
Coefficient C			-1.39788e-03
Coefficient D			3.48800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.59	J/mol×K	273.00	Calculated Property
Cp,gas	520.90	J/mol×K	353.78	Calculated Property
Cp,gas	613.80	J/mol×K	434.56	Calculated Property
Cp,gas	694.39	J/mol×K	515.33	Calculated Property
Cp,gas	763.77	J/mol×K	596.11	Calculated Property
Cp,gas	823.05	J/mol×K	676.89	Calculated Property
Cp,gas	873.33	J/mol×K	757.67	Calculated Property
Cp,gas	915.72	J/mol×K	838.44	Calculated Property
Cp,gas	951.31	J/mol×K	919.22	Calculated Property
Cp,gas	981.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006663; 0.0000571]	Pa×s	[487.61; 780.34]	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			-1.38656e+01
Coefficient B			3.19476e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			487.61
Temperature range, max.			780.34
η	0.0006663	Pa×s	487.61	Calculated Property
η	0.0004423	Pa×s	520.14	Calculated Property
η	0.0003081	Pa×s	552.66	Calculated Property
η	0.0002235	Pa×s	585.19	Calculated Property
η	0.0001676	Pa×s	617.71	Calculated Property
η	0.0001294	Pa×s	650.24	Calculated Property
η	0.0001024	Pa×s	682.76	Calculated Property
η	0.0000828	Pa×s	715.29	Calculated Property
η	0.0000682	Pa×s	747.81	Calculated Property
η	0.0000571	Pa×s	780.34	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl naphth-2-ylmethyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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