Chemical Properties of Isonipecotinoylisonipecotic acid, N'-(3-fluoro-6-trifluoromethylbenzoyl)-, butyl ester

InChI

InChI=1S/C24H30F4N2O4/c1-2-3-14-34-23(33)17-8-12-29(13-9-17)21(31)16-6-10-30(11-7-16)22(32)19-15-18(25)4-5-20(19)24(26,27)28/h4-5,15-17H,2-3,6-14H2,1H3

InChI Key

FZXBCLRWAWKJFM-UHFFFAOYSA-N

Formula

C24H30F4N2O4

SMILES

CCCCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)CC1

Molecular Weight¹

486.50

• 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	0.9538		Relay (1.0) Calculated Property
ΔfG°	-760.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1550.01	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	111.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-4.67		Relay (1.0) Calculated Property
logPoct/wat	4.279		Crippen Calculated Property
McVol	341.160	ml/mol	McGowan Calculated Property
Pc	364.16	kPa	Relay (1.0-beta) Calculated Property
Inp	[3447.00; 3447.00]
Inp	3447.00		NIST
Inp	3447.00		NIST
Tboil	725.87	K	Relay (1.0) Calculated Property
Tc	965.06	K	Relay (1.0) Calculated Property
Tfus	373.80	K	Relay (1.0) Calculated Property
Vc	1.241	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotinoylisonipecotic acid, N'-(3-fluoro-6-trifluoromethylbenzoyl)-, butyl 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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