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

InChI

InChI=1S/C30H45F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-38-29(37)27-18-17-19-35(27)28(36)24-21-25(30(32,33)34)23-26(31)22-24/h21-23,27H,2-20H2,1H3

InChI Key

QETBLTDRPOHGIA-UHFFFAOYSA-N

Formula

C30H45F4NO3

SMILES

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

Molecular Weight¹

543.68

• 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	1.2548		Relay (1.0) Calculated Property
ΔfG°	-696.14	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1603.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	137.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-8.62		Relay (1.0) Calculated Property
logPoct/wat	8.864		Crippen Calculated Property
McVol	425.010	ml/mol	McGowan Calculated Property
Pc	124.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[3376.00; 3376.00]
Inp	3376.00		NIST
Inp	3376.00		NIST
Tboil	727.13	K	Relay (1.0) Calculated Property
Tc	940.84	K	Relay (1.0) Calculated Property
Tfus	345.24	K	Relay (1.0) Calculated Property
Vc	1.586	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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