Chemical Properties of Diethylmalonic acid, 4-chlorobenzyl isobutyl ester

InChI

InChI=1S/C18H25ClO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-7-9-15(19)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3

InChI Key

WJYIIZVVQAGCKC-UHFFFAOYSA-N

Formula

C18H25ClO4

SMILES

CCC(CC)(C(=O)OCc1ccc(Cl)cc1)C(=O)OCC(C)C

Molecular Weight¹

340.85

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

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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	[376.93; 852.89]	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			4.47400e+00
Coefficient B			1.60438e+00
Coefficient C			-9.25760e-04
Coefficient D			1.69800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	376.93	J/mol×K	273.00	Calculated Property
Cp,gas	463.72	J/mol×K	353.78	Calculated Property
Cp,gas	540.78	J/mol×K	434.56	Calculated Property
Cp,gas	608.65	J/mol×K	515.33	Calculated Property
Cp,gas	667.86	J/mol×K	596.11	Calculated Property
Cp,gas	718.96	J/mol×K	676.89	Calculated Property
Cp,gas	762.47	J/mol×K	757.67	Calculated Property
Cp,gas	798.94	J/mol×K	838.44	Calculated Property
Cp,gas	828.90	J/mol×K	919.22	Calculated Property
Cp,gas	852.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010494; 0.0000616]	Pa×s	[433.56; 701.65]	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			-1.42786e+01
Coefficient B			3.21660e+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.			433.56
Temperature range, max.			701.65
η	0.0010494	Pa×s	433.56	Calculated Property
η	0.0006513	Pa×s	463.35	Calculated Property
η	0.0004282	Pa×s	493.14	Calculated Property
η	0.0002953	Pa×s	522.92	Calculated Property
η	0.0002120	Pa×s	552.71	Calculated Property
η	0.0001574	Pa×s	582.50	Calculated Property
η	0.0001203	Pa×s	612.29	Calculated Property
η	0.0000943	Pa×s	642.08	Calculated Property
η	0.0000755	Pa×s	671.87	Calculated Property
η	0.0000616	Pa×s	701.65	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-chlorobenzyl 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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