Chemical Properties of Diethylmalonic acid, 4-acetylphenyl hexyl ester

InChI

InChI=1S/C21H30O5/c1-5-8-9-10-15-25-19(23)21(6-2,7-3)20(24)26-18-13-11-17(12-14-18)16(4)22/h11-14H,5-10,15H2,1-4H3

InChI Key

LWZUGQASLKTELZ-UHFFFAOYSA-N

Formula

C21H30O5

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(C(C)=O)cc1

Molecular Weight¹

362.46

• 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).
• Δ_vapH° : Enthalpy of vaporization 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

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation 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	[428.40; 987.88]	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			-2.10300e+00
Coefficient B			1.84868e+00
Coefficient C			-1.04666e-03
Coefficient D			1.87960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	428.40	J/mol×K	273.00	Calculated Property
Cp,gas	529.24	J/mol×K	353.78	Calculated Property
Cp,gas	619.03	J/mol×K	434.56	Calculated Property
Cp,gas	698.35	J/mol×K	515.33	Calculated Property
Cp,gas	767.80	J/mol×K	596.11	Calculated Property
Cp,gas	827.98	J/mol×K	676.89	Calculated Property
Cp,gas	879.49	J/mol×K	757.67	Calculated Property
Cp,gas	922.91	J/mol×K	838.44	Calculated Property
Cp,gas	958.84	J/mol×K	919.22	Calculated Property
Cp,gas	987.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005540; 0.0000507]	Pa×s	[502.38; 760.95]	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			-1.45371e+01
Coefficient B			3.53613e+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.			502.38
Temperature range, max.			760.95
η	0.0005540	Pa×s	502.38	Calculated Property
η	0.0003786	Pa×s	531.11	Calculated Property
η	0.0002690	Pa×s	559.84	Calculated Property
η	0.0001976	Pa×s	588.57	Calculated Property
η	0.0001494	Pa×s	617.30	Calculated Property
η	0.0001158	Pa×s	646.03	Calculated Property
η	0.0000917	Pa×s	674.76	Calculated Property
η	0.0000741	Pa×s	703.49	Calculated Property
η	0.0000608	Pa×s	732.22	Calculated Property
η	0.0000507	Pa×s	760.95	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-acetylphenyl hexyl ester.

Sources

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

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