Chemical Properties of Diethylmalonic acid, 3,7-dimethyloctyl isobutyl ester

InChI

InChI=1S/C21H40O4/c1-8-21(9-2,20(23)25-15-17(5)6)19(22)24-14-13-18(7)12-10-11-16(3)4/h16-18H,8-15H2,1-7H3

InChI Key

FDLIFGVJKZJDAD-UHFFFAOYSA-N

Formula

C21H40O4

SMILES

CCC(CC)(C(=O)OCCC(C)CCCC(C)C)C(=O)OCC(C)C

Molecular Weight¹

356.54

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

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[481.24; 1122.04]	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			5.09800e+00
Coefficient B			2.03284e+00
Coefficient C			-1.11080e-03
Coefficient D			1.94900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	481.24	J/mol×K	273.00	Calculated Property
Cp,gas	593.88	J/mol×K	353.78	Calculated Property
Cp,gas	694.71	J/mol×K	434.56	Calculated Property
Cp,gas	784.37	J/mol×K	515.33	Calculated Property
Cp,gas	863.46	J/mol×K	596.11	Calculated Property
Cp,gas	932.61	J/mol×K	676.89	Calculated Property
Cp,gas	992.42	J/mol×K	757.67	Calculated Property
Cp,gas	1043.52	J/mol×K	838.44	Calculated Property
Cp,gas	1086.52	J/mol×K	919.22	Calculated Property
Cp,gas	1122.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0032453; 0.0000448]	Pa×s	[368.51; 684.14]	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			-1.50145e+01
Coefficient B			3.42124e+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.			368.51
Temperature range, max.			684.14
η	0.0032453	Pa×s	368.51	Calculated Property
η	0.0014484	Pa×s	403.58	Calculated Property
η	0.0007354	Pa×s	438.65	Calculated Property
η	0.0004128	Pa×s	473.72	Calculated Property
η	0.0002509	Pa×s	508.79	Calculated Property
η	0.0001627	Pa×s	543.86	Calculated Property
η	0.0001111	Pa×s	578.93	Calculated Property
η	0.0000793	Pa×s	614.00	Calculated Property
η	0.0000587	Pa×s	649.07	Calculated Property
η	0.0000448	Pa×s	684.14	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3,7-dimethyloctyl isobutyl 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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