Chemical Properties of Diethylmalonic acid, monochloride, 3-chlorobenzyl ester

InChI

InChI=1S/C14H16Cl2O3/c1-3-14(4-2,12(16)17)13(18)19-9-10-6-5-7-11(15)8-10/h5-8H,3-4,9H2,1-2H3

InChI Key

KSCQBHVFCHRFAB-UHFFFAOYSA-N

Formula

C14H16Cl2O3

SMILES

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

Molecular Weight¹

303.18

• 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	[290.38; 635.17]	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			4.63300e+00
Coefficient B			1.25204e+00
Coefficient C			-8.01260e-04
Coefficient D			1.79760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	290.38	J/mol×K	273.00	Calculated Property
Cp,gas	355.25	J/mol×K	353.78	Calculated Property
Cp,gas	412.16	J/mol×K	434.56	Calculated Property
Cp,gas	461.66	J/mol×K	515.33	Calculated Property
Cp,gas	504.34	J/mol×K	596.11	Calculated Property
Cp,gas	540.75	J/mol×K	676.89	Calculated Property
Cp,gas	571.48	J/mol×K	757.67	Calculated Property
Cp,gas	597.08	J/mol×K	838.44	Calculated Property
Cp,gas	618.12	J/mol×K	919.22	Calculated Property
Cp,gas	635.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011986; 0.0001331]	Pa×s	[441.00; 670.77]	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			-1.31437e+01
Coefficient B			2.82993e+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.			441.00
Temperature range, max.			670.77
η	0.0011986	Pa×s	441.00	Calculated Property
η	0.0008437	Pa×s	466.53	Calculated Property
η	0.0006159	Pa×s	492.06	Calculated Property
η	0.0004638	Pa×s	517.59	Calculated Property
η	0.0003587	Pa×s	543.12	Calculated Property
η	0.0002838	Pa×s	568.65	Calculated Property
η	0.0002292	Pa×s	594.18	Calculated Property
η	0.0001884	Pa×s	619.71	Calculated Property
η	0.0001572	Pa×s	645.24	Calculated Property
η	0.0001331	Pa×s	670.77	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, monochloride, 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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