Chemical Properties of l-Phenylalanine, n-pentafluoropropionyl-, octyl ester

InChI

InChI=1S/C20H26F5NO3/c1-2-3-4-5-6-10-13-29-17(27)16(14-15-11-8-7-9-12-15)26-18(28)19(21,22)20(23,24)25/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,26,28)

InChI Key

PHECSIOHURIUHP-UHFFFAOYSA-N

Formula

C20H26F5NO3

SMILES

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

Molecular Weight¹

423.42

• 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	0.8753		Relay (1.0) Calculated Property
ΔfG°	-1014.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-1686.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.13	kJ/mol	Joback Calculated Property
ΔvapH°	100.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-5.93		Relay (1.0) Calculated Property
logPoct/wat	4.815		Crippen Calculated Property
McVol	296.740	ml/mol	McGowan Calculated Property
Pc	1219.14	kPa	Joback Calculated Property
Inp	[2087.00; 2087.00]
Inp	2087.00		NIST
Inp	2087.00		NIST
Tboil	610.60	K	Relay (1.0) Calculated Property
Tc	776.58	K	Relay (1.0) Calculated Property
Tfus	325.07	K	Relay (1.0) Calculated Property
Vc	1.069	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[947.59; 1020.33]	J/mol×K	[853.46; 1048.66]
Cp,gas	947.59	J/mol×K	853.46	Joback Calculated Property
Cp,gas	961.92	J/mol×K	885.99	Joback Calculated Property
Cp,gas	975.27	J/mol×K	918.53	Joback Calculated Property
Cp,gas	987.71	J/mol×K	951.06	Joback Calculated Property
Cp,gas	999.32	J/mol×K	983.59	Joback Calculated Property
Cp,gas	1010.17	J/mol×K	1016.13	Joback Calculated Property
Cp,gas	1020.33	J/mol×K	1048.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Phenylalanine, n-pentafluoropropionyl-, octyl ester.

Sources

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

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