Chemical Properties of Diethylmalonic acid, heptyl 5-methoxy-3-methylpentyl ester

InChI

InChI=1S/C21H40O5/c1-6-9-10-11-12-15-25-19(22)21(7-2,8-3)20(23)26-17-14-18(4)13-16-24-5/h18H,6-17H2,1-5H3

InChI Key

UJNURMSCZMKUMR-UHFFFAOYSA-N

Formula

C21H40O5

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OCCC(C)CCOC

Molecular Weight¹

372.54

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• 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 Pressure, Critical Volume, 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	[497.28; 1139.46]	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			3.39620e+01
Coefficient B			1.95780e+00
Coefficient C			-9.93400e-04
Coefficient D			1.41100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	497.28	J/mol×K	273.00	Calculated Property
Cp,gas	608.50	J/mol×K	353.78	Calculated Property
Cp,gas	708.72	J/mol×K	434.56	Calculated Property
Cp,gas	798.38	J/mol×K	515.33	Calculated Property
Cp,gas	877.91	J/mol×K	596.11	Calculated Property
Cp,gas	947.78	J/mol×K	676.89	Calculated Property
Cp,gas	1008.42	J/mol×K	757.67	Calculated Property
Cp,gas	1060.29	J/mol×K	838.44	Calculated Property
Cp,gas	1103.82	J/mol×K	919.22	Calculated Property
Cp,gas	1139.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010629; 0.0000395]	Pa×s	[420.74; 700.75]	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			-1.50886e+01
Coefficient B			3.46769e+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.			420.74
Temperature range, max.			700.75
η	0.0010629	Pa×s	420.74	Calculated Property
η	0.0006026	Pa×s	451.85	Calculated Property
η	0.0003676	Pa×s	482.96	Calculated Property
η	0.0002380	Pa×s	514.08	Calculated Property
η	0.0001620	Pa×s	545.19	Calculated Property
η	0.0001149	Pa×s	576.30	Calculated Property
η	0.0000844	Pa×s	607.41	Calculated Property
η	0.0000639	Pa×s	638.53	Calculated Property
η	0.0000497	Pa×s	669.64	Calculated Property
η	0.0000395	Pa×s	700.75	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptyl 5-methoxy-3-methylpentyl 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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