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

InChI

InChI=1S/C25H39ClO4/c1-5-8-9-10-11-12-13-14-15-18-29-23(27)25(6-2,7-3)24(28)30-22-19-20(4)16-17-21(22)26/h16-17,19H,5-15,18H2,1-4H3

InChI Key

JMYBAAJYTVZPGS-UHFFFAOYSA-N

Formula

C25H39ClO4

SMILES

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

Molecular Weight¹

439.04

• 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°	59.29	kJ/mol	Joback Calculated Property
logPoct/wat	7.434		Crippen Calculated Property
McVol	366.470	ml/mol	McGowan Calculated Property
Inp	[2831.00; 2831.00]
Inp	2831.00		NIST
Inp	2831.00		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	[528.29; 1210.45]	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			1.40920e+01
Coefficient B			2.20398e+00
Coefficient C			-1.23632e-03
Coefficient D			2.28700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	528.29	J/mol×K	273.00	Calculated Property
Cp,gas	649.20	J/mol×K	353.78	Calculated Property
Cp,gas	757.15	J/mol×K	434.56	Calculated Property
Cp,gas	852.85	J/mol×K	515.33	Calculated Property
Cp,gas	937.03	J/mol×K	596.11	Calculated Property
Cp,gas	1010.41	J/mol×K	676.89	Calculated Property
Cp,gas	1073.73	J/mol×K	757.67	Calculated Property
Cp,gas	1127.69	J/mol×K	838.44	Calculated Property
Cp,gas	1173.02	J/mol×K	919.22	Calculated Property
Cp,gas	1210.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002808; 0.0000253]	Pa×s	[539.97; 822.10]	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			-1.51904e+01
Coefficient B			3.78664e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			539.97
Temperature range, max.			822.10
η	0.0002808	Pa×s	539.97	Calculated Property
η	0.0001911	Pa×s	571.32	Calculated Property
η	0.0001354	Pa×s	602.66	Calculated Property
η	0.0000992	Pa×s	634.01	Calculated Property
η	0.0000749	Pa×s	665.36	Calculated Property
η	0.0000580	Pa×s	696.71	Calculated Property
η	0.0000459	Pa×s	728.05	Calculated Property
η	0.0000370	Pa×s	759.40	Calculated Property
η	0.0000304	Pa×s	790.75	Calculated Property
η	0.0000253	Pa×s	822.10	Calculated Property

Similar Compounds

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