Chemical Properties of Diethylmalonic acid, monochloride, 2,3,6-trichlorophenyl ester

InChI

InChI=1S/C13H12Cl4O3/c1-3-13(4-2,11(17)18)12(19)20-10-8(15)6-5-7(14)9(10)16/h5-6H,3-4H2,1-2H3

InChI Key

LHLKBGNJSQZBPW-UHFFFAOYSA-N

Formula

C13H12Cl4O3

SMILES

CCC(CC)(C(=O)Cl)C(=O)Oc1c(Cl)ccc(Cl)c1Cl

Molecular Weight¹

358.05

• 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.
• 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, 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	[301.08; 594.04]	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			5.99220e+01
Coefficient B			1.05164e+00
Coefficient C			-6.53580e-04
Coefficient D			1.36060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	301.08	J/mol×K	273.00	Calculated Property
Cp,gas	356.19	J/mol×K	353.78	Calculated Property
Cp,gas	404.66	J/mol×K	434.56	Calculated Property
Cp,gas	446.92	J/mol×K	515.33	Calculated Property
Cp,gas	483.39	J/mol×K	596.11	Calculated Property
Cp,gas	514.51	J/mol×K	676.89	Calculated Property
Cp,gas	540.70	J/mol×K	757.67	Calculated Property
Cp,gas	562.40	J/mol×K	838.44	Calculated Property
Cp,gas	580.04	J/mol×K	919.22	Calculated Property
Cp,gas	594.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006140; 0.0001170]	Pa×s	[514.61; 721.48]	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			-1.31783e+01
Coefficient B			2.97589e+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.			514.61
Temperature range, max.			721.48
η	0.0006140	Pa×s	514.61	Calculated Property
η	0.0004795	Pa×s	537.60	Calculated Property
η	0.0003821	Pa×s	560.58	Calculated Property
η	0.0003100	Pa×s	583.57	Calculated Property
η	0.0002555	Pa×s	606.55	Calculated Property
η	0.0002136	Pa×s	629.54	Calculated Property
η	0.0001809	Pa×s	652.53	Calculated Property
η	0.0001549	Pa×s	675.51	Calculated Property
η	0.0001340	Pa×s	698.50	Calculated Property
η	0.0001170	Pa×s	721.48	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, monochloride, 2,3,6-trichlorophenyl 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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