Chemical Properties of Diethylmalonic acid, 4-cyanophenyl ethyl ester

InChI

InChI=1S/C16H19NO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-13-9-7-12(11-17)8-10-13/h7-10H,4-6H2,1-3H3

InChI Key

SVAGHCHZBVMBNK-UHFFFAOYSA-N

Formula

C16H19NO4

SMILES

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

Molecular Weight¹

289.33

• 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

Property	Value	Unit	Source
ΔfusH°	33.68	kJ/mol	Joback Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
logPoct/wat	2.833		Crippen Calculated Property
McVol	228.800	ml/mol	McGowan Calculated Property
Inp	[2054.00; 2054.00]
Inp	2054.00		NIST
Inp	2054.00		NIST
Tboil	619.82	K	Relay (1.0) Calculated Property

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	[665.10; 723.43]	J/mol×K	[812.63; 1031.20]
Cp,gas	665.10	J/mol×K	812.63	Joback Calculated Property
Cp,gas	677.54	J/mol×K	849.06	Joback Calculated Property
Cp,gas	688.84	J/mol×K	885.49	Joback Calculated Property
Cp,gas	699.04	J/mol×K	921.92	Joback Calculated Property
Cp,gas	708.18	J/mol×K	958.34	Joback Calculated Property
Cp,gas	716.30	J/mol×K	994.77	Joback Calculated Property
Cp,gas	723.43	J/mol×K	1031.20	Joback Calculated Property

Similar Compounds

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