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

InChI

InChI=1S/C21H40O4/c1-8-11-12-13-14-24-18(22)21(9-2,10-3)19(23)25-16-17(4)15-20(5,6)7/h17H,8-16H2,1-7H3

InChI Key

HERKBCPQYFCDHL-UHFFFAOYSA-N

Formula

C21H40O4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CC(C)(C)C

Molecular Weight¹

356.55

• 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	[480.41; 1122.43]	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			-1.60110e+01
Coefficient B			2.14684e+00
Coefficient C			-1.27620e-03
Coefficient D			2.67800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	480.41	J/mol×K	273.00	Calculated Property
Cp,gas	595.62	J/mol×K	353.78	Calculated Property
Cp,gas	697.89	J/mol×K	434.56	Calculated Property
Cp,gas	788.06	J/mol×K	515.33	Calculated Property
Cp,gas	866.98	J/mol×K	596.11	Calculated Property
Cp,gas	935.49	J/mol×K	676.89	Calculated Property
Cp,gas	994.44	J/mol×K	757.67	Calculated Property
Cp,gas	1044.69	J/mol×K	838.44	Calculated Property
Cp,gas	1087.07	J/mol×K	919.22	Calculated Property
Cp,gas	1122.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017714; 0.0000440]	Pa×s	[400.93; 683.13]	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			-1.52805e+01
Coefficient B			3.58614e+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.			400.93
Temperature range, max.			683.13
η	0.0017714	Pa×s	400.93	Calculated Property
η	0.0009259	Pa×s	432.29	Calculated Property
η	0.0005283	Pa×s	463.64	Calculated Property
η	0.0003237	Pa×s	495.00	Calculated Property
η	0.0002102	Pa×s	526.35	Calculated Property
η	0.0001433	Pa×s	557.71	Calculated Property
η	0.0001018	Pa×s	589.07	Calculated Property
η	0.0000748	Pa×s	620.42	Calculated Property
η	0.0000567	Pa×s	651.78	Calculated Property
η	0.0000440	Pa×s	683.13	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, hexyl 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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