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

InChI

InChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-35-26(34)24-15-14-18-32(24)25(33)22-20-21(27(29,30)31)16-17-23(22)28/h16-17,20,24H,2-15,18-19H2,1H3

InChI Key

IOHLAHIUGLYPQD-UHFFFAOYSA-N

Formula

C27H39F4NO3

SMILES

CCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

501.60

• 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	1.1430		Relay (1.0) Calculated Property
ΔfG°	-722.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1550.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	125.62	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-7.60		Relay (1.0) Calculated Property
logPoct/wat	7.693		Crippen Calculated Property
McVol	382.740	ml/mol	McGowan Calculated Property
Pc	361.80	kPa	Relay (1.0-beta) Calculated Property
Inp	[3088.00; 3088.00]
Inp	3088.00		NIST
Inp	3088.00		NIST
Tboil	706.29	K	Relay (1.0) Calculated Property
Tc	920.18	K	Relay (1.0) Calculated Property
Tfus	357.53	K	Relay (1.0) Calculated Property
Vc	1.424	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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