Chemical Properties of Isonipecotic acid, N-(3-fluoro-6-trifluoromethylbenzoyl)-, undecyl ester

InChI

InChI=1S/C25H35F4NO3/c1-2-3-4-5-6-7-8-9-10-17-33-24(32)19-13-15-30(16-14-19)23(31)21-18-20(26)11-12-22(21)25(27,28)29/h11-12,18-19H,2-10,13-17H2,1H3

InChI Key

NWJRHEKKPKSGBF-UHFFFAOYSA-N

Formula

C25H35F4NO3

SMILES

CCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1

Molecular Weight¹

473.54

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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	1.0589		Relay (1.0) Calculated Property
ΔfG°	-735.39	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1495.79	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	113.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-6.95		Relay (1.0) Calculated Property
logPoct/wat	6.771		Crippen Calculated Property
McVol	354.560	ml/mol	McGowan Calculated Property
Pc	526.36	kPa	Relay (1.0-beta) Calculated Property
Inp	[3010.00; 3010.00]
Inp	3010.00		NIST
Inp	3010.00		NIST
Tboil	704.46	K	Relay (1.0) Calculated Property
Tc	905.96	K	Relay (1.0) Calculated Property
Tfus	347.17	K	Relay (1.0) Calculated Property
Vc	1.312	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(3-fluoro-6-trifluoromethylbenzoyl)-, undecyl 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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