Chemical Properties of Diethylmalonic acid, 4-cyanophenyl pentyl ester

InChI

InChI=1S/C19H25NO4/c1-4-7-8-13-23-17(21)19(5-2,6-3)18(22)24-16-11-9-15(14-20)10-12-16/h9-12H,4-8,13H2,1-3H3

InChI Key

FLMWXYZUQMQDFN-UHFFFAOYSA-N

Formula

C19H25NO4

SMILES

CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(C#N)cc1

Molecular Weight¹

331.41

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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

Property	Value	Unit	Source
ΔfH°gas	-633.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.45	kJ/mol	Joback Calculated Property
ΔvapH°	103.32	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.003		Crippen Calculated Property
McVol	271.070	ml/mol	McGowan Calculated Property
Inp	[2316.00; 2316.00]
Inp	2316.00		NIST
Inp	2316.00		NIST
Tboil	642.48	K	Relay (1.0) Calculated Property
Tfus	317.37	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[833.71; 894.41]	J/mol×K	[881.27; 1096.03]
Cp,gas	833.71	J/mol×K	881.27	Joback Calculated Property
Cp,gas	846.66	J/mol×K	917.06	Joback Calculated Property
Cp,gas	858.42	J/mol×K	952.86	Joback Calculated Property
Cp,gas	869.02	J/mol×K	988.65	Joback Calculated Property
Cp,gas	878.53	J/mol×K	1024.44	Joback Calculated Property
Cp,gas	886.98	J/mol×K	1060.23	Joback Calculated Property
Cp,gas	894.41	J/mol×K	1096.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 4-cyanophenyl pentyl 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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