Chemical Properties of Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, dodecyl ester

InChI

InChI=1S/C26H37F4NO3/c1-2-3-4-5-6-7-8-9-10-11-18-34-25(33)20-14-16-31(17-15-20)24(32)22-19-21(26(28,29)30)12-13-23(22)27/h12-13,19-20H,2-11,14-18H2,1H3

InChI Key

FTOXHOGCBJNYBX-UHFFFAOYSA-N

Formula

C26H37F4NO3

SMILES

CCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1

Molecular Weight¹

487.57

• 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	1.0941		Relay (1.0) Calculated Property
ΔfG°	-724.23	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1516.63	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	117.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-7.26		Relay (1.0) Calculated Property
logPoct/wat	7.161		Crippen Calculated Property
McVol	368.650	ml/mol	McGowan Calculated Property
Pc	411.82	kPa	Relay (1.0-beta) Calculated Property
Inp	[3101.00; 3101.00]
Inp	3101.00		NIST
Inp	3101.00		NIST
Tboil	708.73	K	Relay (1.0) Calculated Property
Tc	919.62	K	Relay (1.0) Calculated Property
Tfus	369.94	K	Relay (1.0) Calculated Property
Vc	1.364	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, dodecyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.