Chemical Properties of Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, isobutyl ester

InChI

InChI=1S/C18H21F4NO3/c1-11(2)10-26-17(25)12-5-7-23(8-6-12)16(24)13-3-4-14(15(19)9-13)18(20,21)22/h3-4,9,11-12H,5-8,10H2,1-2H3

InChI Key

VQGDKKPNRPEXSS-UHFFFAOYSA-N

Formula

C18H21F4NO3

SMILES

CC(C)COC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1

Molecular Weight¹

375.36

• 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	0.7570		Relay (1.0) Calculated Property
ΔfG°	-822.12	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1383.69	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-4.56		Relay (1.0) Calculated Property
logPoct/wat	3.896		Crippen Calculated Property
McVol	255.930	ml/mol	McGowan Calculated Property
Pc	1112.27	kPa	Relay (1.0-beta) Calculated Property
Inp	[2287.00; 2287.00]
Inp	2287.00		NIST
Inp	2287.00		NIST
Tboil	647.39	K	Relay (1.0) Calculated Property
Tc	838.22	K	Relay (1.0) Calculated Property
Tfus	368.33	K	Relay (1.0) Calculated Property
Vc	0.936	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, isobutyl 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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