Chemical Properties of Isonipecotic acid, N-(2,5-di(trifluoromethyl)benzoyl)-, hexyl ester

InChI

InChI=1S/C21H25F6NO3/c1-2-3-4-5-12-31-19(30)14-8-10-28(11-9-14)18(29)16-13-15(20(22,23)24)6-7-17(16)21(25,26)27/h6-7,13-14H,2-5,8-12H2,1H3

InChI Key

MFPYFAILRPHXBC-UHFFFAOYSA-N

Formula

C21H25F6NO3

SMILES

CCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1

Molecular Weight¹

453.42

• 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	0.9094		Relay (1.0) Calculated Property
ΔfG°	-1116.88	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1837.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.81	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-6.21		Relay (1.0) Calculated Property
logPoct/wat	5.700		Crippen Calculated Property
McVol	301.740	ml/mol	McGowan Calculated Property
Pc	690.43	kPa	Relay (1.0-beta) Calculated Property
Inp	[2374.00; 2374.00]
Inp	2374.00		NIST
Inp	2374.00		NIST
Tboil	664.99	K	Relay (1.0) Calculated Property
Tc	882.93	K	Relay (1.0) Calculated Property
Tfus	377.10	K	Relay (1.0) Calculated Property
Vc	1.125	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(2,5-di(trifluoromethyl)benzoyl)-, hexyl 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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