Chemical Properties of Isonipecotic acid, N-(3-methoxybenzoyl)-, hexyl ester

InChI

InChI=1S/C20H29NO4/c1-3-4-5-6-14-25-20(23)16-10-12-21(13-11-16)19(22)17-8-7-9-18(15-17)24-2/h7-9,15-16H,3-6,10-14H2,1-2H3

InChI Key

HHMDRIKBJAIMJT-UHFFFAOYSA-N

Formula

C20H29NO4

SMILES

CCCCCCOC(=O)C1CCN(C(=O)c2cccc(OC)c2)CC1

Molecular Weight¹

347.45

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-674.28	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
logPoct/wat	3.671		Crippen Calculated Property
McVol	282.900	ml/mol	McGowan Calculated Property
Pc	1141.27	kPa	Relay (1.0-beta) Calculated Property
Inp	[2906.00; 2906.00]
Inp	2906.00		NIST
Inp	2906.00		NIST
Tboil	686.06	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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 Isonipecotic acid, N-(3-methoxybenzoyl)-, hexyl 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.
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