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

InChI

InChI=1S/C28H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-38-26(37)21-15-17-35(18-16-21)25(36)23-20-22(27(29,30)31)13-14-24(23)28(32,33)34/h13-14,20-21H,2-12,15-19H2,1H3

InChI Key

ICUZSKIKZLWAML-UHFFFAOYSA-N

Formula

C28H39F6NO3

SMILES

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

Molecular Weight¹

551.60

• 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	1.1774		Relay (1.0) Calculated Property
ΔfG°	-1040.98	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1972.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	123.27	kJ/mol	Relay (1.0) Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
log10WS	-8.21		Relay (1.0) Calculated Property
logPoct/wat	8.431		Crippen Calculated Property
McVol	400.370	ml/mol	McGowan Calculated Property
Pc	87.56	kPa	Relay (1.0-beta) Calculated Property
Inp	[3067.00; 3067.00]
Inp	3067.00		NIST
Inp	3067.00		NIST
Tboil	721.15	K	Relay (1.0) Calculated Property
Tc	938.43	K	Relay (1.0) Calculated Property
Tfus	380.44	K	Relay (1.0) Calculated Property
Vc	1.501	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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