Chemical Properties of Diethylmalonic acid, 2,3-dimethylphenyl hexyl ester

InChI

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

InChI Key

OVKXSMJZARHDMM-UHFFFAOYSA-N

Formula

C21H32O4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C)c1C

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	[430.03; 995.82]	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			4.83700e+00
Coefficient B			1.81720e+00
Coefficient C			-9.98320e-04
Coefficient D			1.72100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	430.03	J/mol×K	273.00	Calculated Property
Cp,gas	530.39	J/mol×K	353.78	Calculated Property
Cp,gas	620.11	J/mol×K	434.56	Calculated Property
Cp,gas	699.73	J/mol×K	515.33	Calculated Property
Cp,gas	769.79	J/mol×K	596.11	Calculated Property
Cp,gas	830.85	J/mol×K	676.89	Calculated Property
Cp,gas	883.43	J/mol×K	757.67	Calculated Property
Cp,gas	928.09	J/mol×K	838.44	Calculated Property
Cp,gas	965.37	J/mol×K	919.22	Calculated Property
Cp,gas	995.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006324; 0.0000530]	Pa×s	[464.97; 721.80]	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			-1.43314e+01
Coefficient B			3.23868e+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.			464.97
Temperature range, max.			721.80
η	0.0006324	Pa×s	464.97	Calculated Property
η	0.0004227	Pa×s	493.51	Calculated Property
η	0.0002953	Pa×s	522.04	Calculated Property
η	0.0002141	Pa×s	550.58	Calculated Property
η	0.0001602	Pa×s	579.12	Calculated Property
η	0.0001232	Pa×s	607.66	Calculated Property
η	0.0000970	Pa×s	636.19	Calculated Property
η	0.0000780	Pa×s	664.73	Calculated Property
η	0.0000638	Pa×s	693.27	Calculated Property
η	0.0000530	Pa×s	721.80	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2,3-dimethylphenyl hexyl ester.

Sources

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

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