Chemical Properties of L-Proline, N-(3-fluoro-5-trifluoromethylbenzoyl)-, undecyl ester

InChI

InChI=1S/C24H33F4NO3/c1-2-3-4-5-6-7-8-9-10-14-32-23(31)21-12-11-13-29(21)22(30)18-15-19(24(26,27)28)17-20(25)16-18/h15-17,21H,2-14H2,1H3

InChI Key

JBFDRYVSFGWNII-UHFFFAOYSA-N

Formula

C24H33F4NO3

SMILES

CCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

459.52

• 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	1.0331		Relay (1.0) Calculated Property
ΔfG°	-761.47	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1487.82	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	113.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-7.02		Relay (1.0) Calculated Property
logPoct/wat	6.523		Crippen Calculated Property
McVol	340.470	ml/mol	McGowan Calculated Property
Pc	629.70	kPa	Relay (1.0-beta) Calculated Property
Inp	[2732.00; 2732.00]
Inp	2732.00		NIST
Inp	2732.00		NIST
Tboil	684.61	K	Relay (1.0) Calculated Property
Tc	895.91	K	Relay (1.0) Calculated Property
Tfus	337.19	K	Relay (1.0) Calculated Property
Vc	1.266	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to L-Proline, N-(3-fluoro-5-trifluoromethylbenzoyl)-, undecyl 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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