Chemical Properties of Isonipecotic acid, N-(4-fluoro-2-trifluoromethylbenzoyl)-, tetradecyl ester

InChI

InChI=1S/C28H41F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-36-27(35)22-16-18-33(19-17-22)26(34)24-15-14-23(29)21-25(24)28(30,31)32/h14-15,21-22H,2-13,16-20H2,1H3

InChI Key

MQZAGJYVFLKJNK-UHFFFAOYSA-N

Formula

C28H41F4NO3

SMILES

CCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1

Molecular Weight¹

515.62

• 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	1.1715		Relay (1.0) Calculated Property
ΔfG°	-705.40	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1554.96	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	125.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
log10WS	-7.75		Relay (1.0) Calculated Property
logPoct/wat	7.941		Crippen Calculated Property
McVol	396.830	ml/mol	McGowan Calculated Property
Pc	277.22	kPa	Relay (1.0-beta) Calculated Property
Inp	[3317.00; 3317.00]
Inp	3317.00		NIST
Inp	3317.00		NIST
Tboil	725.54	K	Relay (1.0) Calculated Property
Tc	929.31	K	Relay (1.0) Calculated Property
Tfus	351.42	K	Relay (1.0) Calculated Property
Vc	1.473	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(4-fluoro-2-trifluoromethylbenzoyl)-, tetradecyl 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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