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

InChI

InChI=1S/C22H27NO5/c1-4-5-6-9-15-26-21(24)17-11-10-12-18(23-17)22(25)28-20-14-8-7-13-19(20)27-16(2)3/h7-8,10-14,16H,4-6,9,15H2,1-3H3

InChI Key

MXWKOSJPINXSHB-UHFFFAOYSA-N

Formula

C22H27NO5

SMILES

CCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2OC(C)C)n1

Molecular Weight¹

385.45

• 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	1.0459		Relay (1.0) Calculated Property
ΔfH°gas	-754.98	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.57	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.15		Relay (1.0) Calculated Property
logPoct/wat	4.825		Crippen Calculated Property
McVol	304.050	ml/mol	McGowan Calculated Property
Pc	1108.71	kPa	Relay (1.0-beta) Calculated Property
Inp	[2793.00; 2793.00]
Inp	2793.00		NIST
Inp	2793.00		NIST
Tboil	680.91	K	Relay (1.0) Calculated Property
Tc	927.68	K	Relay (1.0) Calculated Property
Tfus	328.73	K	Relay (1.0) Calculated Property
Vc	1.141	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-isopropoxyphenyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.