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

InChI

InChI=1S/C24H33F4NO3/c1-2-3-4-5-6-7-8-9-14-32-23(31)18-10-12-29(13-11-18)22(30)19-15-20(24(26,27)28)17-21(25)16-19/h15-18H,2-14H2,1H3

InChI Key

FZDMIECWVOZHMT-UHFFFAOYSA-N

Formula

C24H33F4NO3

SMILES

CCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1

Molecular Weight¹

459.52

• 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	1.0218		Relay (1.0) Calculated Property
ΔfG°	-751.86	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1475.31	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	109.41	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-6.92		Relay (1.0) Calculated Property
logPoct/wat	6.381		Crippen Calculated Property
McVol	340.470	ml/mol	McGowan Calculated Property
Pc	593.14	kPa	Relay (1.0-beta) Calculated Property
Inp	[2825.00; 2825.00]
Inp	2825.00		NIST
Inp	2825.00		NIST
Tboil	694.04	K	Relay (1.0) Calculated Property
Tc	903.32	K	Relay (1.0) Calculated Property
Tfus	349.66	K	Relay (1.0) Calculated Property
Vc	1.259	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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