Chemical Properties of Diethylmalonic acid, 4-nitrophenyl octyl ester

InChI

InChI=1S/C21H31NO6/c1-4-7-8-9-10-11-16-27-19(23)21(5-2,6-3)20(24)28-18-14-12-17(13-15-18)22(25)26/h12-15H,4-11,16H2,1-3H3

InChI Key

XAXZXKIKPRBIDK-UHFFFAOYSA-N

Formula

C21H31NO6

SMILES

CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

393.47

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1036.95; 1095.13]	J/mol×K	[976.79; 1201.54]
Cp,gas	1036.95	J/mol×K	976.79	Joback Calculated Property
Cp,gas	1049.82	J/mol×K	1014.25	Joback Calculated Property
Cp,gas	1061.32	J/mol×K	1051.71	Joback Calculated Property
Cp,gas	1071.54	J/mol×K	1089.16	Joback Calculated Property
Cp,gas	1080.53	J/mol×K	1126.62	Joback Calculated Property
Cp,gas	1088.37	J/mol×K	1164.08	Joback Calculated Property
Cp,gas	1095.13	J/mol×K	1201.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-nitrophenyl octyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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