Chemical Properties of Diethylmalonic acid, 3-ethylphenyl hexyl ester

InChI

InChI=1S/C21H32O4/c1-5-9-10-11-15-24-19(22)21(7-3,8-4)20(23)25-18-14-12-13-17(6-2)16-18/h12-14,16H,5-11,15H2,1-4H3

InChI Key

XGQYQTCLFLINMV-UHFFFAOYSA-N

Formula

C21H32O4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(CC)c1

Molecular Weight¹

348.48

• 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

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	[427.48; 998.86]	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			-9.46200e+00
Coefficient B			1.87668e+00
Coefficient C			-1.06536e-03
Coefficient D			1.97000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	427.48	J/mol×K	273.00	Calculated Property
Cp,gas	529.85	J/mol×K	353.78	Calculated Property
Cp,gas	621.04	J/mol×K	434.56	Calculated Property
Cp,gas	701.69	J/mol×K	515.33	Calculated Property
Cp,gas	772.40	J/mol×K	596.11	Calculated Property
Cp,gas	833.81	J/mol×K	676.89	Calculated Property
Cp,gas	886.54	J/mol×K	757.67	Calculated Property
Cp,gas	931.21	J/mol×K	838.44	Calculated Property
Cp,gas	968.44	J/mol×K	919.22	Calculated Property
Cp,gas	998.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007817; 0.0000532]	Pa×s	[452.45; 717.73]	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			-1.44254e+01
Coefficient B			3.28994e+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.			452.45
Temperature range, max.			717.73
η	0.0007817	Pa×s	452.45	Calculated Property
η	0.0005011	Pa×s	481.93	Calculated Property
η	0.0003381	Pa×s	511.40	Calculated Property
η	0.0002381	Pa×s	540.88	Calculated Property
η	0.0001739	Pa×s	570.35	Calculated Property
η	0.0001310	Pa×s	599.83	Calculated Property
η	0.0001013	Pa×s	629.30	Calculated Property
η	0.0000802	Pa×s	658.78	Calculated Property
η	0.0000647	Pa×s	688.25	Calculated Property
η	0.0000532	Pa×s	717.73	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3-ethylphenyl hexyl ester.

Sources

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

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