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

InChI

InChI=1S/C16H21ClO4/c1-5-16(6-2,14(17)18)15(19)21-13-10-8-7-9-12(13)20-11(3)4/h7-11H,5-6H2,1-4H3

InChI Key

ASUNEVXLSQBBSM-UHFFFAOYSA-N

Formula

C16H21ClO4

SMILES

CCC(CC)(C(=O)Cl)C(=O)Oc1ccccc1OC(C)C

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.26	kJ/mol	Joback Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.951		Crippen Calculated Property
McVol	239.660	ml/mol	McGowan Calculated Property
Inp	[1938.00; 1938.00]
Inp	1938.00		NIST
Inp	1938.00		NIST
Tfus	335.81	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	[334.49; 749.12]	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			1.37420e+01
Coefficient B			1.37798e+00
Coefficient C			-7.81860e-04
Coefficient D			1.39260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	334.49	J/mol×K	273.00	Calculated Property
Cp,gas	409.55	J/mol×K	353.78	Calculated Property
Cp,gas	476.33	J/mol×K	434.56	Calculated Property
Cp,gas	535.28	J/mol×K	515.33	Calculated Property
Cp,gas	586.84	J/mol×K	596.11	Calculated Property
Cp,gas	631.44	J/mol×K	676.89	Calculated Property
Cp,gas	669.53	J/mol×K	757.67	Calculated Property
Cp,gas	701.54	J/mol×K	838.44	Calculated Property
Cp,gas	727.93	J/mol×K	919.22	Calculated Property
Cp,gas	749.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009919; 0.0000863]	Pa×s	[440.85; 686.60]	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			-1.37365e+01
Coefficient B			3.00684e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			440.85
Temperature range, max.			686.60
η	0.0009919	Pa×s	440.85	Calculated Property
η	0.0006663	Pa×s	468.16	Calculated Property
η	0.0004677	Pa×s	495.46	Calculated Property
η	0.0003406	Pa×s	522.77	Calculated Property
η	0.0002560	Pa×s	550.07	Calculated Property
η	0.0001977	Pa×s	577.38	Calculated Property
η	0.0001563	Pa×s	604.68	Calculated Property
η	0.0001261	Pa×s	631.99	Calculated Property
η	0.0001035	Pa×s	659.29	Calculated Property
η	0.0000863	Pa×s	686.60	Calculated Property

Similar Compounds

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