Chemical Properties of Diethylmalonic acid, heptyl 3-methylbenzyl ester

InChI

InChI=1S/C22H34O4/c1-5-8-9-10-11-15-25-20(23)22(6-2,7-3)21(24)26-17-19-14-12-13-18(4)16-19/h12-14,16H,5-11,15,17H2,1-4H3

InChI Key

XSSQZKKXHYVWHL-UHFFFAOYSA-N

Formula

C22H34O4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(C)c1

Molecular Weight¹

362.51

• 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).
• IE : Ionization energy (eV).
• 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 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	[448.69; 1050.45]	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			-1.03710e+01
Coefficient B			1.97168e+00
Coefficient C			-1.11976e-03
Coefficient D			2.08900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	448.69	J/mol×K	273.00	Calculated Property
Cp,gas	556.27	J/mol×K	353.78	Calculated Property
Cp,gas	652.12	J/mol×K	434.56	Calculated Property
Cp,gas	736.92	J/mol×K	515.33	Calculated Property
Cp,gas	811.32	J/mol×K	596.11	Calculated Property
Cp,gas	875.97	J/mol×K	676.89	Calculated Property
Cp,gas	931.56	J/mol×K	757.67	Calculated Property
Cp,gas	978.72	J/mol×K	838.44	Calculated Property
Cp,gas	1018.13	J/mol×K	919.22	Calculated Property
Cp,gas	1050.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006842; 0.0000465]	Pa×s	[463.72; 734.15]	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			-1.45849e+01
Coefficient B			3.38410e+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.			463.72
Temperature range, max.			734.15
η	0.0006842	Pa×s	463.72	Calculated Property
η	0.0004389	Pa×s	493.77	Calculated Property
η	0.0002962	Pa×s	523.81	Calculated Property
η	0.0002086	Pa×s	553.86	Calculated Property
η	0.0001523	Pa×s	583.91	Calculated Property
η	0.0001147	Pa×s	613.96	Calculated Property
η	0.0000887	Pa×s	644.00	Calculated Property
η	0.0000702	Pa×s	674.05	Calculated Property
η	0.0000566	Pa×s	704.10	Calculated Property
η	0.0000465	Pa×s	734.15	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptyl 3-methylbenzyl ester.

Sources

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

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