Chemical Properties of Diethylmalonic acid, 4-chloro-2-methylphenyl ethyl ester

InChI

InChI=1S/C16H21ClO4/c1-5-16(6-2,14(18)20-7-3)15(19)21-13-9-8-12(17)10-11(13)4/h8-10H,5-7H2,1-4H3

InChI Key

CZGILTPVFKTTOB-UHFFFAOYSA-N

Formula

C16H21ClO4

SMILES

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

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).
• 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°	35.98	kJ/mol	Joback Calculated Property
log10WS	-4.38		Relay (1.0) Calculated Property
logPoct/wat	3.923		Crippen Calculated Property
McVol	239.660	ml/mol	McGowan Calculated Property
Inp	[1999.00; 1999.00]
Inp	1999.00		NIST
Inp	1999.00		NIST
Tboil	599.73	K	Relay (1.0) Calculated Property
Tfus	308.57	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, Ionization energy 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	[337.37; 746.13]	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			2.22730e+01
Coefficient B			1.34898e+00
Coefficient C			-7.46720e-04
Coefficient D			1.21600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	337.37	J/mol×K	273.00	Calculated Property
Cp,gas	411.44	J/mol×K	353.78	Calculated Property
Cp,gas	477.45	J/mol×K	434.56	Calculated Property
Cp,gas	535.78	J/mol×K	515.33	Calculated Property
Cp,gas	586.83	J/mol×K	596.11	Calculated Property
Cp,gas	630.96	J/mol×K	676.89	Calculated Property
Cp,gas	668.58	J/mol×K	757.67	Calculated Property
Cp,gas	700.05	J/mol×K	838.44	Calculated Property
Cp,gas	725.78	J/mol×K	919.22	Calculated Property
Cp,gas	746.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008794; 0.0000843]	Pa×s	[438.54; 674.63]	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			-1.37385e+01
Coefficient B			2.93920e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			438.54
Temperature range, max.			674.63
η	0.0008794	Pa×s	438.54	Calculated Property
η	0.0006025	Pa×s	464.77	Calculated Property
η	0.0004297	Pa×s	491.00	Calculated Property
η	0.0003172	Pa×s	517.24	Calculated Property
η	0.0002411	Pa×s	543.47	Calculated Property
η	0.0001880	Pa×s	569.70	Calculated Property
η	0.0001498	Pa×s	595.93	Calculated Property
η	0.0001217	Pa×s	622.17	Calculated Property
η	0.0001005	Pa×s	648.40	Calculated Property
η	0.0000843	Pa×s	674.63	Calculated Property

Similar Compounds

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