Chemical Properties of Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, nonyl ester

InChI

InChI=1S/C23H32F3NO3/c1-2-3-4-5-6-7-10-17-30-22(29)18-13-15-27(16-14-18)21(28)19-11-8-9-12-20(19)23(24,25)26/h8-9,11-12,18H,2-7,10,13-17H2,1H3

InChI Key

SNEFKJRDGMGQBX-UHFFFAOYSA-N

Formula

C23H32F3NO3

SMILES

CCCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1

Molecular Weight¹

427.50

• 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	0.9641		Relay (1.0) Calculated Property
ΔfG°	-594.72	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1256.48	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	104.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	5.851		Crippen Calculated Property
McVol	324.610	ml/mol	McGowan Calculated Property
Pc	703.23	kPa	Relay (1.0-beta) Calculated Property
Inp	[2889.00; 2889.00]
Inp	2889.00		NIST
Inp	2889.00		NIST
Tboil	689.08	K	Relay (1.0) Calculated Property
Tc	897.19	K	Relay (1.0) Calculated Property
Tfus	340.34	K	Relay (1.0) Calculated Property
Vc	1.195	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, nonyl 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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