Chemical Properties of 2,6-Pyridinedicarboxylic acid, butyl 3-(2-methoxyethyl)heptyl ester

InChI

InChI=1S/C21H33NO5/c1-4-6-9-17(12-15-25-3)13-16-27-21(24)19-11-8-10-18(22-19)20(23)26-14-7-5-2/h8,10-11,17H,4-7,9,12-16H2,1-3H3

InChI Key

KTWISGPAFRWNIE-UHFFFAOYSA-N

Formula

C21H33NO5

SMILES

CCCCOC(=O)c1cccc(C(=O)OCCC(CCCC)CCOC)n1

Molecular Weight¹

379.50

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.0567		Relay (1.0) Calculated Property
ΔfH°gas	-936.66	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.75	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.79		Relay (1.0) Calculated Property
logPoct/wat	4.428		Crippen Calculated Property
McVol	313.720	ml/mol	McGowan Calculated Property
Pc	1237.49	kPa	Relay (1.0-beta) Calculated Property
Inp	[2668.00; 2668.00]
Inp	2668.00		NIST
Inp	2668.00		NIST
Tboil	674.72	K	Relay (1.0) Calculated Property
Tc	863.88	K	Relay (1.0) Calculated Property
Tfus	268.51	K	Relay (1.0) Calculated Property
Vc	1.143	m3/kmol	Relay (1.0) Calculated Property

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

Similar Compounds

Find more compounds similar to 2,6-Pyridinedicarboxylic acid, butyl 3-(2-methoxyethyl)heptyl 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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