Chemical Properties of Diethylmalonic acid, hexadecyl 2,4,4-trimethylpentyl ester

InChI

InChI=1S/C31H60O4/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-28(32)31(9-2,10-3)29(33)35-26-27(4)25-30(5,6)7/h27H,8-26H2,1-7H3

InChI Key

XZDNYJCJZUMHPF-UHFFFAOYSA-N

Formula

C31H60O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CC(C)(C)C

Molecular Weight¹

496.81

• 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).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[692.55; 1638.34]	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			-2.51010e+01
Coefficient B			3.09684e+00
Coefficient C			-1.82020e-03
Coefficient D			3.86800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	692.55	J/mol×K	273.00	Calculated Property
Cp,gas	859.81	J/mol×K	353.78	Calculated Property
Cp,gas	1008.67	J/mol×K	434.56	Calculated Property
Cp,gas	1140.35	J/mol×K	515.33	Calculated Property
Cp,gas	1256.09	J/mol×K	596.11	Calculated Property
Cp,gas	1357.10	J/mol×K	676.89	Calculated Property
Cp,gas	1444.61	J/mol×K	757.67	Calculated Property
Cp,gas	1519.83	J/mol×K	838.44	Calculated Property
Cp,gas	1584.00	J/mol×K	919.22	Calculated Property
Cp,gas	1638.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002965; 0.0000074]	Pa×s	[513.63; 883.89]	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			-1.69388e+01
Coefficient B			4.52774e+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.			513.63
Temperature range, max.			883.89
η	0.0002965	Pa×s	513.63	Calculated Property
η	0.0001542	Pa×s	554.77	Calculated Property
η	0.0000878	Pa×s	595.91	Calculated Property
η	0.0000537	Pa×s	637.05	Calculated Property
η	0.0000349	Pa×s	678.19	Calculated Property
η	0.0000238	Pa×s	719.33	Calculated Property
η	0.0000170	Pa×s	760.47	Calculated Property
η	0.0000125	Pa×s	801.61	Calculated Property
η	0.0000095	Pa×s	842.75	Calculated Property
η	0.0000074	Pa×s	883.89	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, hexadecyl 2,4,4-trimethylpentyl 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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