Chemical Properties of Diethylmalonic acid, 2-formylphenyl hexyl ester

InChI

InChI=1S/C20H28O5/c1-4-7-8-11-14-24-18(22)20(5-2,6-3)19(23)25-17-13-10-9-12-16(17)15-21/h9-10,12-13,15H,4-8,11,14H2,1-3H3

InChI Key

CJUYXHVVLBNZTD-UHFFFAOYSA-N

Formula

C20H28O5

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1C=O

Molecular Weight¹

348.43

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	44.82	kJ/mol	Joback Calculated Property
log10WS	-4.48		Relay (1.0) Calculated Property
logPoct/wat	4.334		Crippen Calculated Property
McVol	285.350	ml/mol	McGowan Calculated Property
Pc	1352.64	kPa	Joback Calculated Property
Inp	[2350.00; 2350.00]
Inp	2350.00		NIST
Inp	2350.00		NIST
Tboil	629.85	K	Relay (1.0) Calculated Property
Tfus	299.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[411.18; 938.05]	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			2.84700e+00
Coefficient B			1.75616e+00
Coefficient C			-1.00396e-03
Coefficient D			1.83000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	411.18	J/mol×K	273.00	Calculated Property
Cp,gas	506.59	J/mol×K	353.78	Calculated Property
Cp,gas	591.43	J/mol×K	434.56	Calculated Property
Cp,gas	666.28	J/mol×K	515.33	Calculated Property
Cp,gas	731.72	J/mol×K	596.11	Calculated Property
Cp,gas	788.33	J/mol×K	676.89	Calculated Property
Cp,gas	836.69	J/mol×K	757.67	Calculated Property
Cp,gas	877.38	J/mol×K	838.44	Calculated Property
Cp,gas	910.97	J/mol×K	919.22	Calculated Property
Cp,gas	938.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007408; 0.0000653]	Pa×s	[483.18; 739.18]	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			-1.42205e+01
Coefficient B			3.38841e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			483.18
Temperature range, max.			739.18
η	0.0007408	Pa×s	483.18	Calculated Property
η	0.0005016	Pa×s	511.62	Calculated Property
η	0.0003539	Pa×s	540.07	Calculated Property
η	0.0002585	Pa×s	568.51	Calculated Property
η	0.0001946	Pa×s	596.96	Calculated Property
η	0.0001503	Pa×s	625.40	Calculated Property
η	0.0001188	Pa×s	653.85	Calculated Property
η	0.0000957	Pa×s	682.29	Calculated Property
η	0.0000784	Pa×s	710.74	Calculated Property
η	0.0000653	Pa×s	739.18	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-formylphenyl hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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