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

InChI

InChI=1S/C31H46F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-42-27(40)26(24-25-21-18-17-19-22-25)39-28(41)29(32,33)30(34,35)31(36,37)38/h17-19,21-22,26H,2-16,20,23-24H2,1H3,(H,39,41)

InChI Key

TXNIOWFWTPLLHT-UHFFFAOYSA-N

Formula

C31H46F7NO3

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

613.69

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	1.2878		Relay (1.0) Calculated Property
ΔfG°	-1308.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-2295.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	75.37	kJ/mol	Joback Calculated Property
ΔvapH°	142.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-9.31		Relay (1.0) Calculated Property
logPoct/wat	9.352		Crippen Calculated Property
McVol	455.270	ml/mol	McGowan Calculated Property
Pc	627.82	kPa	Joback Calculated Property
Inp	[3241.00; 3241.00]
Inp	3241.00		NIST
Inp	3241.00		NIST
Tboil	701.45	K	Relay (1.0) Calculated Property
Tc	862.17	K	Relay (1.0) Calculated Property
Tfus	334.63	K	Relay (1.0) Calculated Property
Vc	1.669	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1640.13; 1766.89]	J/mol×K	[1100.45; 1392.90]
Cp,gas	1640.13	J/mol×K	1100.45	Joback Calculated Property
Cp,gas	1662.83	J/mol×K	1149.19	Joback Calculated Property
Cp,gas	1684.36	J/mol×K	1197.93	Joback Calculated Property
Cp,gas	1705.14	J/mol×K	1246.68	Joback Calculated Property
Cp,gas	1725.55	J/mol×K	1295.42	Joback Calculated Property
Cp,gas	1746.00	J/mol×K	1344.16	Joback Calculated Property
Cp,gas	1766.89	J/mol×K	1392.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, n-heptafluorobutyryl-, octadecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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