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

InChI

InChI=1S/C19H36O4/c1-8-11-12-22-16(20)19(9-2,10-3)17(21)23-14-15(4)13-18(5,6)7/h15H,8-14H2,1-7H3

InChI Key

YXYPVKHNYAXUIS-UHFFFAOYSA-N

Formula

C19H36O4

SMILES

CCCCOC(=O)C(CC)(CC)C(=O)OCC(C)CC(C)(C)C

Molecular Weight¹

328.49

• 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	[437.98; 1019.25]	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			-1.41930e+01
Coefficient B			1.95684e+00
Coefficient C			-1.16740e-03
Coefficient D			2.44000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	437.98	J/mol×K	273.00	Calculated Property
Cp,gas	542.79	J/mol×K	353.78	Calculated Property
Cp,gas	635.74	J/mol×K	434.56	Calculated Property
Cp,gas	717.60	J/mol×K	515.33	Calculated Property
Cp,gas	789.15	J/mol×K	596.11	Calculated Property
Cp,gas	851.17	J/mol×K	676.89	Calculated Property
Cp,gas	904.41	J/mol×K	757.67	Calculated Property
Cp,gas	949.66	J/mol×K	838.44	Calculated Property
Cp,gas	987.68	J/mol×K	919.22	Calculated Property
Cp,gas	1019.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025167; 0.0000590]	Pa×s	[378.39; 650.02]	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			-1.49645e+01
Coefficient B			3.39782e+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.			378.39
Temperature range, max.			650.02
η	0.0025167	Pa×s	378.39	Calculated Property
η	0.0012964	Pa×s	408.57	Calculated Property
η	0.0007317	Pa×s	438.75	Calculated Property
η	0.0004445	Pa×s	468.93	Calculated Property
η	0.0002868	Pa×s	499.11	Calculated Property
η	0.0001945	Pa×s	529.30	Calculated Property
η	0.0001376	Pa×s	559.48	Calculated Property
η	0.0001008	Pa×s	589.66	Calculated Property
η	0.0000762	Pa×s	619.84	Calculated Property
η	0.0000590	Pa×s	650.02	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, butyl 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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