Chemical Properties of 2,6-Pyridinedicarboxylic acid, hexyl 2-methylbutyl ester

InChI

InChI=1S/C18H27NO4/c1-4-6-7-8-12-22-17(20)15-10-9-11-16(19-15)18(21)23-13-14(3)5-2/h9-11,14H,4-8,12-13H2,1-3H3

InChI Key

LWZRCWNFLJIVAS-UHFFFAOYSA-N

Formula

C18H27NO4

SMILES

CCCCCCOC(=O)c1cccc(C(=O)OCC(C)CC)n1

Molecular Weight¹

321.41

• 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	0.9387		Relay (1.0) Calculated Property
ΔfH°gas	-795.45	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	90.05	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.94		Relay (1.0) Calculated Property
logPoct/wat	4.022		Crippen Calculated Property
McVol	265.580	ml/mol	McGowan Calculated Property
Pc	1487.54	kPa	Relay (1.0-beta) Calculated Property
Inp	[2311.00; 2311.00]
Inp	2311.00		NIST
Inp	2311.00		NIST
Tboil	638.95	K	Relay (1.0) Calculated Property
Tc	834.57	K	Relay (1.0) Calculated Property
Tfus	266.67	K	Relay (1.0) Calculated Property
Vc	0.994	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, hexyl 2-methylbutyl 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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