Chemical Properties of 2,6-Pyridinedicarboxylic acid, neopentyl nonyl ester

InChI

InChI=1S/C21H33NO4/c1-5-6-7-8-9-10-11-15-25-19(23)17-13-12-14-18(22-17)20(24)26-16-21(2,3)4/h12-14H,5-11,15-16H2,1-4H3

InChI Key

LOHRXFIPFBWNLJ-UHFFFAOYSA-N

Formula

C21H33NO4

SMILES

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

Molecular Weight¹

363.49

• 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	1.0354		Relay (1.0) Calculated Property
ΔfH°gas	-857.42	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	96.88	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.14		Relay (1.0) Calculated Property
logPoct/wat	5.192		Crippen Calculated Property
McVol	307.850	ml/mol	McGowan Calculated Property
Pc	959.45	kPa	Relay (1.0-beta) Calculated Property
Inp	[2515.00; 2515.00]
Inp	2515.00		NIST
Inp	2515.00		NIST
Tboil	657.47	K	Relay (1.0) Calculated Property
Tc	852.26	K	Relay (1.0) Calculated Property
Tfus	317.09	K	Relay (1.0) Calculated Property
Vc	1.173	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, neopentyl nonyl 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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