Chemical Properties of Diethylmalonic acid, 2-formylphenyl isobutyl ester

InChI

InChI=1S/C18H24O5/c1-5-18(6-2,16(20)22-12-13(3)4)17(21)23-15-10-8-7-9-14(15)11-19/h7-11,13H,5-6,12H2,1-4H3

InChI Key

PFLOSFYWGHNDIQ-UHFFFAOYSA-N

Formula

C18H24O5

SMILES

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

Molecular Weight¹

320.38

• 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_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.12	kJ/mol	Joback Calculated Property
log10WS	-3.73		Relay (1.0) Calculated Property
logPoct/wat	3.410		Crippen Calculated Property
McVol	257.170	ml/mol	McGowan Calculated Property
Inp	[2116.00; 2116.00]
Inp	2116.00		NIST
Inp	2116.00		NIST
Tboil	615.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[368.44; 835.40]	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			2.98300e+00
Coefficient B			1.57208e+00
Coefficient C			-8.98360e-04
Coefficient D			1.58700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	368.44	J/mol×K	273.00	Calculated Property
Cp,gas	453.74	J/mol×K	353.78	Calculated Property
Cp,gas	529.52	J/mol×K	434.56	Calculated Property
Cp,gas	596.27	J/mol×K	515.33	Calculated Property
Cp,gas	654.50	J/mol×K	596.11	Calculated Property
Cp,gas	704.72	J/mol×K	676.89	Calculated Property
Cp,gas	747.41	J/mol×K	757.67	Calculated Property
Cp,gas	783.09	J/mol×K	838.44	Calculated Property
Cp,gas	812.25	J/mol×K	919.22	Calculated Property
Cp,gas	835.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011423; 0.0000767]	Pa×s	[445.64; 709.22]	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			-1.40405e+01
Coefficient B			3.23791e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			445.64
Temperature range, max.			709.22
η	0.0011423	Pa×s	445.64	Calculated Property
η	0.0007298	Pa×s	474.93	Calculated Property
η	0.0004911	Pa×s	504.21	Calculated Property
η	0.0003452	Pa×s	533.50	Calculated Property
η	0.0002517	Pa×s	562.79	Calculated Property
η	0.0001894	Pa×s	592.08	Calculated Property
η	0.0001464	Pa×s	621.36	Calculated Property
η	0.0001158	Pa×s	650.65	Calculated Property
η	0.0000934	Pa×s	679.94	Calculated Property
η	0.0000767	Pa×s	709.22	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-formylphenyl isobutyl 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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