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

InChI

InChI=1S/C24H31F6NO3/c1-2-3-4-5-6-7-8-15-34-22(33)17-11-13-31(14-12-17)21(32)19-16-18(23(25,26)27)9-10-20(19)24(28,29)30/h9-10,16-17H,2-8,11-15H2,1H3

InChI Key

GJDCGYNCHPQYJX-UHFFFAOYSA-N

Formula

C24H31F6NO3

SMILES

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

Molecular Weight¹

495.50

• 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	1.0257		Relay (1.0) Calculated Property
ΔfG°	-1083.42	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1895.47	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-7.13		Relay (1.0) Calculated Property
logPoct/wat	6.870		Crippen Calculated Property
McVol	344.010	ml/mol	McGowan Calculated Property
Pc	424.56	kPa	Relay (1.0-beta) Calculated Property
Inp	[2661.00; 2661.00]
Inp	2661.00		NIST
Inp	2661.00		NIST
Tboil	690.30	K	Relay (1.0) Calculated Property
Tc	907.79	K	Relay (1.0) Calculated Property
Tfus	377.69	K	Relay (1.0) Calculated Property
Vc	1.287	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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