Chemical Properties of l-Phenylalanine, n-heptafluorobutyryl-, hexadecyl ester

InChI

InChI=1S/C29H42F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-40-25(38)24(22-23-19-16-15-17-20-23)37-26(39)27(30,31)28(32,33)29(34,35)36/h15-17,19-20,24H,2-14,18,21-22H2,1H3,(H,37,39)

InChI Key

GPYLMDHCDSFFLE-UHFFFAOYSA-N

Formula

C29H42F7NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)N=C(O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

585.64

• 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	1.3046		Relay (1.0) Calculated Property
ΔfG°	-1385.35	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-2251.81	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	147.17	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-8.71		Relay (1.0) Calculated Property
logPoct/wat	9.412		Crippen Calculated Property
McVol	427.090	ml/mol	McGowan Calculated Property
Pc	663.23	kPa	Joback Calculated Property
Inp	[2915.00; 2915.00]
Inp	2915.00		NIST
Inp	2915.00		NIST
Tboil	702.07	K	Relay (1.0) Calculated Property
Tc	846.08	K	Relay (1.0) Calculated Property
Tfus	355.70	K	Relay (1.0) Calculated Property
Vc	1.557	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, n-heptafluorobutyryl-, hexadecyl 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
• Joback Method
• McGowan Method
• NIST Webbook

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