Chemical Properties of L-Proline, N-(5-fluoro-2-trifluoromethylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C19H23F4NO3/c1-12(2)5-4-10-27-18(26)16-6-3-9-24(16)17(25)14-11-13(20)7-8-15(14)19(21,22)23/h7-8,11-12,16H,3-6,9-10H2,1-2H3

InChI Key

AUCXGTNHMVSYRL-UHFFFAOYSA-N

Formula

C19H23F4NO3

SMILES

CC(C)CCCOC(=O)C1CCCN1C(=O)c1cc(F)ccc1C(F)(F)F

Molecular Weight¹

389.38

• 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	0.7994		Relay (1.0) Calculated Property
ΔfG°	-814.93	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1411.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	91.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-5.10		Relay (1.0) Calculated Property
logPoct/wat	4.428		Crippen Calculated Property
McVol	270.020	ml/mol	McGowan Calculated Property
Pc	1078.81	kPa	Relay (1.0-beta) Calculated Property
Inp	[2195.00; 2195.00]
Inp	2195.00		NIST
Inp	2195.00		NIST
Tboil	647.03	K	Relay (1.0) Calculated Property
Tc	848.83	K	Relay (1.0) Calculated Property
Tfus	339.98	K	Relay (1.0) Calculated Property
Vc	0.988	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to L-Proline, N-(5-fluoro-2-trifluoromethylbenzoyl)-, isohexyl 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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