Chemical Properties of 2,6-Pyridinedicarboxylic acid, ethyl phenethyl ester

InChI

InChI=1S/C17H17NO4/c1-2-21-16(19)14-9-6-10-15(18-14)17(20)22-12-11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3

InChI Key

FZQSXFXHIOPKEI-UHFFFAOYSA-N

Formula

C17H17NO4

SMILES

CCOC(=O)c1cccc(C(=O)OCCc2ccccc2)n1

Molecular Weight¹

299.32

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8060		Relay (1.0) Calculated Property
ΔfH°gas	-506.72	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-3.95		Relay (1.0) Calculated Property
logPoct/wat	2.658		Crippen Calculated Property
McVol	227.730	ml/mol	McGowan Calculated Property
Pc	1861.24	kPa	Relay (1.0-beta) Calculated Property
Inp	[2399.00; 2399.00]
Inp	2399.00		NIST
Inp	2399.00		NIST
Tboil	659.47	K	Relay (1.0) Calculated Property
Tc	888.59	K	Relay (1.0) Calculated Property
Tfus	296.87	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.

Similar Compounds

Find more compounds similar to 2,6-Pyridinedicarboxylic acid, ethyl phenethyl 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
• McGowan Method
• NIST Webbook

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