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

InChI

InChI=1S/C27H43ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-20-31-25(29)27(6-2,7-3)26(30)32-24-21-22(4)18-19-23(24)28/h18-19,21H,5-17,20H2,1-4H3

InChI Key

SIHDQJBQOOFFTB-UHFFFAOYSA-N

Formula

C27H43ClO4

SMILES

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

Molecular Weight¹

467.09

• 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°	64.47	kJ/mol	Joback Calculated Property
logPoct/wat	8.214		Crippen Calculated Property
McVol	394.650	ml/mol	McGowan Calculated Property
Inp	[3048.00; 3048.00]
Inp	3048.00		NIST
Inp	3048.00		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	[570.72; 1313.63]	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			1.22740e+01
Coefficient B			2.39398e+00
Coefficient C			-1.34512e-03
Coefficient D			2.52500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	570.72	J/mol×K	273.00	Calculated Property
Cp,gas	702.04	J/mol×K	353.78	Calculated Property
Cp,gas	819.30	J/mol×K	434.56	Calculated Property
Cp,gas	923.31	J/mol×K	515.33	Calculated Property
Cp,gas	1014.85	J/mol×K	596.11	Calculated Property
Cp,gas	1094.74	J/mol×K	676.89	Calculated Property
Cp,gas	1163.76	J/mol×K	757.67	Calculated Property
Cp,gas	1222.72	J/mol×K	838.44	Calculated Property
Cp,gas	1272.41	J/mol×K	919.22	Calculated Property
Cp,gas	1313.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002118; 0.0000182]	Pa×s	[562.51; 861.37]	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			-1.55265e+01
Coefficient B			3.97496e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			562.51
Temperature range, max.			861.37
η	0.0002118	Pa×s	562.51	Calculated Property
η	0.0001428	Pa×s	595.72	Calculated Property
η	0.0001004	Pa×s	628.92	Calculated Property
η	0.0000731	Pa×s	662.13	Calculated Property
η	0.0000549	Pa×s	695.34	Calculated Property
η	0.0000423	Pa×s	728.54	Calculated Property
η	0.0000334	Pa×s	761.75	Calculated Property
η	0.0000268	Pa×s	794.96	Calculated Property
η	0.0000219	Pa×s	828.16	Calculated Property
η	0.0000182	Pa×s	861.37	Calculated Property

Similar Compounds

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