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

InChI

InChI=1S/C21H40O4/c1-7-10-15-24-19(22)21(8-2,9-3)20(23)25-16-14-18(6)13-11-12-17(4)5/h17-18H,7-16H2,1-6H3

InChI Key

SSPQCMVSDAQOKH-UHFFFAOYSA-N

Formula

C21H40O4

SMILES

CCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCCC(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).
• 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, 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	[481.56; 1121.50]	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			6.78000e+00
Coefficient B			2.02692e+00
Coefficient C			-1.10760e-03
Coefficient D			1.95400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	481.56	J/mol×K	273.00	Calculated Property
Cp,gas	593.89	J/mol×K	353.78	Calculated Property
Cp,gas	694.47	J/mol×K	434.56	Calculated Property
Cp,gas	783.92	J/mol×K	515.33	Calculated Property
Cp,gas	862.86	J/mol×K	596.11	Calculated Property
Cp,gas	931.90	J/mol×K	676.89	Calculated Property
Cp,gas	991.67	J/mol×K	757.67	Calculated Property
Cp,gas	1042.78	J/mol×K	838.44	Calculated Property
Cp,gas	1085.85	J/mol×K	919.22	Calculated Property
Cp,gas	1121.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023384; 0.0000486]	Pa×s	[383.51; 683.58]	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			-1.48805e+01
Coefficient B			3.38342e+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.			383.51
Temperature range, max.			683.58
η	0.0023384	Pa×s	383.51	Calculated Property
η	0.0011547	Pa×s	416.85	Calculated Property
η	0.0006330	Pa×s	450.19	Calculated Property
η	0.0003770	Pa×s	483.53	Calculated Property
η	0.0002401	Pa×s	516.87	Calculated Property
η	0.0001615	Pa×s	550.21	Calculated Property
η	0.0001136	Pa×s	583.55	Calculated Property
η	0.0000831	Pa×s	616.90	Calculated Property
η	0.0000627	Pa×s	650.24	Calculated Property
η	0.0000486	Pa×s	683.58	Calculated Property

Similar Compounds

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