Chemical Properties of Diethylmalonic acid, monochloride, 2-isopropylphenyl ester

InChI

InChI=1S/C16H21ClO3/c1-5-16(6-2,14(17)18)15(19)20-13-10-8-7-9-12(13)11(3)4/h7-11H,5-6H2,1-4H3

InChI Key

NTKDZOOGHVEBRW-UHFFFAOYSA-N

Formula

C16H21ClO3

SMILES

CCC(CC)(C(=O)Cl)C(=O)Oc1ccccc1C(C)C

Molecular Weight¹

296.79

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.08	kJ/mol	Joback Calculated Property
log10WS	-4.56		Relay (1.0) Calculated Property
logPoct/wat	4.287		Crippen Calculated Property
McVol	233.790	ml/mol	McGowan Calculated Property
Inp	[1827.00; 1827.00]
Inp	1827.00		NIST
Inp	1827.00		NIST
Tfus	325.91	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[319.09; 730.62]	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			-1.17580e+01
Coefficient B			1.44118e+00
Coefficient C			-8.92860e-04
Coefficient D			1.94060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	319.09	J/mol×K	273.00	Calculated Property
Cp,gas	394.94	J/mol×K	353.78	Calculated Property
Cp,gas	461.83	J/mol×K	434.56	Calculated Property
Cp,gas	520.37	J/mol×K	515.33	Calculated Property
Cp,gas	571.18	J/mol×K	596.11	Calculated Property
Cp,gas	614.86	J/mol×K	676.89	Calculated Property
Cp,gas	652.03	J/mol×K	757.67	Calculated Property
Cp,gas	683.30	J/mol×K	838.44	Calculated Property
Cp,gas	709.30	J/mol×K	919.22	Calculated Property
Cp,gas	730.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014857; 0.0001104]	Pa×s	[418.62; 672.24]	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			-1.34030e+01
Coefficient B			2.88475e+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.			418.62
Temperature range, max.			672.24
η	0.0014857	Pa×s	418.62	Calculated Property
η	0.0009620	Pa×s	446.80	Calculated Property
η	0.0006559	Pa×s	474.98	Calculated Property
η	0.0004668	Pa×s	503.16	Calculated Property
η	0.0003444	Pa×s	531.34	Calculated Property
η	0.0002620	Pa×s	559.52	Calculated Property
η	0.0002046	Pa×s	587.70	Calculated Property
η	0.0001634	Pa×s	615.88	Calculated Property
η	0.0001332	Pa×s	644.06	Calculated Property
η	0.0001104	Pa×s	672.24	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, monochloride, 2-isopropylphenyl 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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