Chemical Properties of 4-Methylvaleric acid, picolinyl ester

InChI

InChI=1S/C12H17NO2/c1-10(2)5-6-12(14)15-9-11-4-3-7-13-8-11/h3-4,7-8,10H,5-6,9H2,1-2H3

InChI Key

BTZVIEPPMAHNOJ-UHFFFAOYSA-N

Formula

C12H17NO2

SMILES

CC(C)CCC(=O)OCc1cccnc1

Molecular Weight¹

207.27

• ω : Acentric Factor.
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5990		Relay (1.0) Calculated Property
log10WS	-1.99		Relay (1.0) Calculated Property
logPoct/wat	2.561		Crippen Calculated Property
McVol	173.600	ml/mol	McGowan Calculated Property
Pc	2289.24	kPa	Relay (1.0-beta) Calculated Property
Inp	[1603.40; 1603.40]
Inp	1603.40		NIST
Inp	1603.40		NIST
Tboil	539.81	K	Relay (1.0) Calculated Property
Tc	765.82	K	Relay (1.0) Calculated Property
Tfus	252.51	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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 4-Methylvaleric acid, picolinyl 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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