Chemical Properties of Diethylmalonic acid, di(3-chlorobenzyl) ester

InChI

InChI=1S/C21H22Cl2O4/c1-3-21(4-2,19(24)26-13-15-7-5-9-17(22)11-15)20(25)27-14-16-8-6-10-18(23)12-16/h5-12H,3-4,13-14H2,1-2H3

InChI Key

ZKFLCRLFEUPHKP-UHFFFAOYSA-N

Formula

C21H22Cl2O4

SMILES

CCC(CC)(C(=O)OCc1cccc(Cl)c1)C(=O)OCc1cccc(Cl)c1

Molecular Weight¹

409.30

• 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).
• IE : Ionization energy (eV).
• 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, 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	[399.58; 893.83]	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			-3.28600e+00
Coefficient B			1.75184e+00
Coefficient C			-1.07032e-03
Coefficient D			2.15600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	399.58	J/mol×K	273.00	Calculated Property
Cp,gas	492.06	J/mol×K	353.78	Calculated Property
Cp,gas	573.56	J/mol×K	434.56	Calculated Property
Cp,gas	644.76	J/mol×K	515.33	Calculated Property
Cp,gas	706.34	J/mol×K	596.11	Calculated Property
Cp,gas	758.98	J/mol×K	676.89	Calculated Property
Cp,gas	803.37	J/mol×K	757.67	Calculated Property
Cp,gas	840.19	J/mol×K	838.44	Calculated Property
Cp,gas	870.12	J/mol×K	919.22	Calculated Property
Cp,gas	893.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003081; 0.0000368]	Pa×s	[551.23; 815.67]	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			-1.46425e+01
Coefficient B			3.61474e+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.			551.23
Temperature range, max.			815.67
η	0.0003081	Pa×s	551.23	Calculated Property
η	0.0002211	Pa×s	580.61	Calculated Property
η	0.0001638	Pa×s	609.99	Calculated Property
η	0.0001248	Pa×s	639.38	Calculated Property
η	0.0000973	Pa×s	668.76	Calculated Property
η	0.0000775	Pa×s	698.14	Calculated Property
η	0.0000629	Pa×s	727.52	Calculated Property
η	0.0000519	Pa×s	756.90	Calculated Property
η	0.0000434	Pa×s	786.28	Calculated Property
η	0.0000368	Pa×s	815.67	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(3-chlorobenzyl) 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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