Chemical Properties of Diethylmalonic acid, isobutyl 2-isopropylphenyl ester

InChI

InChI=1S/C20H30O4/c1-7-20(8-2,18(21)23-13-14(3)4)19(22)24-17-12-10-9-11-16(17)15(5)6/h9-12,14-15H,7-8,13H2,1-6H3

InChI Key

GLKANZDRYSXARQ-UHFFFAOYSA-N

Formula

C20H30O4

SMILES

CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1ccccc1C(C)C

Molecular Weight¹

334.45

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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

Property	Value	Unit	Source
ΔfusH°	35.49	kJ/mol	Joback Calculated Property
log10WS	-4.73		Relay (1.0) Calculated Property
logPoct/wat	4.721		Crippen Calculated Property
McVol	283.780	ml/mol	McGowan Calculated Property
Inp	[1992.00; 1992.00]
Inp	1992.00		NIST
Inp	1992.00		NIST
Tboil	601.03	K	Relay (1.0) Calculated Property
Tfus	319.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[405.64; 948.34]	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			-1.19170e+01
Coefficient B			1.79352e+00
Coefficient C			-1.01736e-03
Coefficient D			1.84100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	405.64	J/mol×K	273.00	Calculated Property
Cp,gas	503.41	J/mol×K	353.78	Calculated Property
Cp,gas	590.46	J/mol×K	434.56	Calculated Property
Cp,gas	667.36	J/mol×K	515.33	Calculated Property
Cp,gas	734.70	J/mol×K	596.11	Calculated Property
Cp,gas	793.06	J/mol×K	676.89	Calculated Property
Cp,gas	843.02	J/mol×K	757.67	Calculated Property
Cp,gas	885.17	J/mol×K	838.44	Calculated Property
Cp,gas	920.08	J/mol×K	919.22	Calculated Property
Cp,gas	948.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013888; 0.0000506]	Pa×s	[411.18; 704.53]	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			-1.45355e+01
Coefficient B			3.27142e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			411.18
Temperature range, max.			704.53
η	0.0013888	Pa×s	411.18	Calculated Property
η	0.0007742	Pa×s	443.77	Calculated Property
η	0.0004675	Pa×s	476.37	Calculated Property
η	0.0003012	Pa×s	508.96	Calculated Property
η	0.0002045	Pa×s	541.56	Calculated Property
η	0.0001452	Pa×s	574.15	Calculated Property
η	0.0001069	Pa×s	606.74	Calculated Property
η	0.0000812	Pa×s	639.34	Calculated Property
η	0.0000634	Pa×s	671.93	Calculated Property
η	0.0000506	Pa×s	704.53	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, isobutyl 2-isopropylphenyl 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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