Chemical Properties of Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C20H25F4NO3/c1-13(2)4-3-9-28-19(27)14-5-7-25(8-6-14)18(26)15-10-16(20(22,23)24)12-17(21)11-15/h10-14H,3-9H2,1-2H3

InChI Key

CYXBAMHXIXYGOC-UHFFFAOYSA-N

Formula

C20H25F4NO3

SMILES

CC(C)CCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1

Molecular Weight¹

403.41

• 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	0.8289		Relay (1.0) Calculated Property
ΔfG°	-799.09	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1419.38	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	92.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
log10WS	-5.55		Relay (1.0) Calculated Property
logPoct/wat	4.676		Crippen Calculated Property
McVol	284.110	ml/mol	McGowan Calculated Property
Pc	931.87	kPa	Relay (1.0-beta) Calculated Property
Inp	[2399.00; 2399.00]
Inp	2399.00		NIST
Inp	2399.00		NIST
Tboil	661.20	K	Relay (1.0) Calculated Property
Tc	869.73	K	Relay (1.0) Calculated Property
Tfus	363.13	K	Relay (1.0) Calculated Property
Vc	1.036	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, isohexyl 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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