Chemical Properties of 2,6-Pyridinedicarboxylic acid, heptadecyl isobutyl ester

InChI

InChI=1S/C28H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-27(30)25-20-19-21-26(29-25)28(31)33-23-24(2)3/h19-21,24H,4-18,22-23H2,1-3H3

InChI Key

WGPRHQXQBMVJFG-UHFFFAOYSA-N

Formula

C28H47NO4

SMILES

CCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)C)n1

Molecular Weight¹

461.68

• 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	1.3164		Relay (1.0) Calculated Property
ΔfH°gas	-999.20	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	127.40	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.92		Relay (1.0) Calculated Property
logPoct/wat	7.923		Crippen Calculated Property
McVol	406.480	ml/mol	McGowan Calculated Property
Pc	498.11	kPa	Relay (1.0-beta) Calculated Property
Inp	[3197.00; 3197.00]
Inp	3197.00		NIST
Inp	3197.00		NIST
Tboil	706.42	K	Relay (1.0) Calculated Property
Tc	902.02	K	Relay (1.0) Calculated Property
Tfus	315.83	K	Relay (1.0) Calculated Property
Vc	1.555	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, heptadecyl isobutyl 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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