Chemical Properties of Diethylmalonic acid, di(4-chloro-2-methylphenyl) ester

InChI

InChI=1S/C21H22Cl2O4/c1-5-21(6-2,19(24)26-17-9-7-15(22)11-13(17)3)20(25)27-18-10-8-16(23)12-14(18)4/h7-12H,5-6H2,1-4H3

InChI Key

SODKJMQSWWNUEH-UHFFFAOYSA-N

Formula

C21H22Cl2O4

SMILES

CCC(CC)(C(=O)Oc1ccc(Cl)cc1C)C(=O)Oc1ccc(Cl)cc1C

Molecular Weight¹

409.31

• 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).
• 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°	46.39	kJ/mol	Joback Calculated Property
IE	8.13	eV	Relay (1.0) Calculated Property
log10WS	-6.11		Relay (1.0) Calculated Property
logPoct/wat	5.928		Crippen Calculated Property
McVol	298.590	ml/mol	McGowan Calculated Property
Inp	[2791.00; 2791.00]
Inp	2791.00		NIST
Inp	2791.00		NIST
Tboil	662.18	K	Relay (1.0) Calculated Property
Tfus	357.02	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 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	[404.68; 887.75]	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			2.53120e+01
Coefficient B			1.63288e+00
Coefficient C			-9.36240e-04
Coefficient D			1.65800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	404.68	J/mol×K	273.00	Calculated Property
Cp,gas	493.15	J/mol×K	353.78	Calculated Property
Cp,gas	571.70	J/mol×K	434.56	Calculated Property
Cp,gas	640.84	J/mol×K	515.33	Calculated Property
Cp,gas	701.12	J/mol×K	596.11	Calculated Property
Cp,gas	753.05	J/mol×K	676.89	Calculated Property
Cp,gas	797.15	J/mol×K	757.67	Calculated Property
Cp,gas	833.95	J/mol×K	838.44	Calculated Property
Cp,gas	863.98	J/mol×K	919.22	Calculated Property
Cp,gas	887.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002341; 0.0000375]	Pa×s	[576.27; 823.69]	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			-1.44545e+01
Coefficient B			3.51222e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			576.27
Temperature range, max.			823.69
η	0.0002341	Pa×s	576.27	Calculated Property
η	0.0001774	Pa×s	603.76	Calculated Property
η	0.0001377	Pa×s	631.25	Calculated Property
η	0.0001091	Pa×s	658.74	Calculated Property
η	0.0000882	Pa×s	686.23	Calculated Property
η	0.0000724	Pa×s	713.72	Calculated Property
η	0.0000603	Pa×s	741.22	Calculated Property
η	0.0000509	Pa×s	768.71	Calculated Property
η	0.0000435	Pa×s	796.20	Calculated Property
η	0.0000375	Pa×s	823.69	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(4-chloro-2-methylphenyl) 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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