Chemical Properties of Diethylmalonic acid, 4-chlorobenzyl ethyl ester

InChI

InChI=1S/C16H21ClO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-7-9-13(17)10-8-12/h7-10H,4-6,11H2,1-3H3

InChI Key

GBYJIXOOZLRTES-UHFFFAOYSA-N

Formula

C16H21ClO4

SMILES

CCOC(=O)C(CC)(CC)C(=O)OCc1ccc(Cl)cc1

Molecular Weight¹

312.79

• 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).
• 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, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[334.82; 749.17]	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			7.97400e+00
Coefficient B			1.40846e+00
Coefficient C			-8.13760e-04
Coefficient D			1.46500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	334.82	J/mol×K	273.00	Calculated Property
Cp,gas	410.89	J/mol×K	353.78	Calculated Property
Cp,gas	478.38	J/mol×K	434.56	Calculated Property
Cp,gas	537.74	J/mol×K	515.33	Calculated Property
Cp,gas	589.44	J/mol×K	596.11	Calculated Property
Cp,gas	633.93	J/mol×K	676.89	Calculated Property
Cp,gas	671.69	J/mol×K	757.67	Calculated Property
Cp,gas	703.17	J/mol×K	838.44	Calculated Property
Cp,gas	728.85	J/mol×K	919.22	Calculated Property
Cp,gas	749.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010995; 0.0000850]	Pa×s	[426.02; 670.59]	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			-1.38325e+01
Coefficient B			2.99046e+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.			426.02
Temperature range, max.			670.59
η	0.0010995	Pa×s	426.02	Calculated Property
η	0.0007217	Pa×s	453.19	Calculated Property
η	0.0004969	Pa×s	480.37	Calculated Property
η	0.0003561	Pa×s	507.54	Calculated Property
η	0.0002639	Pa×s	534.72	Calculated Property
η	0.0002014	Pa×s	561.89	Calculated Property
η	0.0001575	Pa×s	589.07	Calculated Property
η	0.0001259	Pa×s	616.24	Calculated Property
η	0.0001026	Pa×s	643.42	Calculated Property
η	0.0000850	Pa×s	670.59	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-chlorobenzyl ethyl 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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