Chemical Properties of Diethylmalonic acid, 2-chloro-5-methylphenyl hexyl ester

InChI

InChI=1S/C20H29ClO4/c1-5-8-9-10-13-24-18(22)20(6-2,7-3)19(23)25-17-14-15(4)11-12-16(17)21/h11-12,14H,5-10,13H2,1-4H3

InChI Key

CQVSVHKRAKLENJ-UHFFFAOYSA-N

Formula

C20H29ClO4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1Cl

Molecular Weight¹

368.90

• 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

Property	Value	Unit	Source
ΔfusH°	46.34	kJ/mol	Joback Calculated Property
logPoct/wat	5.484		Crippen Calculated Property
McVol	296.020	ml/mol	McGowan Calculated Property
Inp	[2338.00; 2338.00]
Inp	2338.00		NIST
Inp	2338.00		NIST

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	[422.22; 952.50]	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			1.86370e+01
Coefficient B			1.72898e+00
Coefficient C			-9.64320e-04
Coefficient D			1.69200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	422.22	J/mol×K	273.00	Calculated Property
Cp,gas	517.11	J/mol×K	353.78	Calculated Property
Cp,gas	601.76	J/mol×K	434.56	Calculated Property
Cp,gas	676.70	J/mol×K	515.33	Calculated Property
Cp,gas	742.47	J/mol×K	596.11	Calculated Property
Cp,gas	799.61	J/mol×K	676.89	Calculated Property
Cp,gas	848.64	J/mol×K	757.67	Calculated Property
Cp,gas	890.11	J/mol×K	838.44	Calculated Property
Cp,gas	924.55	J/mol×K	919.22	Calculated Property
Cp,gas	952.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005458; 0.0000523]	Pa×s	[483.62; 735.19]	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			-1.43695e+01
Coefficient B			3.31584e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			483.62
Temperature range, max.			735.19
η	0.0005458	Pa×s	483.62	Calculated Property
η	0.0003753	Pa×s	511.57	Calculated Property
η	0.0002682	Pa×s	539.52	Calculated Property
η	0.0001982	Pa×s	567.48	Calculated Property
η	0.0001506	Pa×s	595.43	Calculated Property
η	0.0001174	Pa×s	623.38	Calculated Property
η	0.0000934	Pa×s	651.33	Calculated Property
η	0.0000757	Pa×s	679.28	Calculated Property
η	0.0000625	Pa×s	707.24	Calculated Property
η	0.0000523	Pa×s	735.19	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-chloro-5-methylphenyl hexyl 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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