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

InChI

InChI=1S/C19H22F7NO3/c1-2-3-4-8-11-30-15(28)14(12-13-9-6-5-7-10-13)27-16(29)17(20,21)18(22,23)19(24,25)26/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,27,29)

InChI Key

HARPKTKZDXKYIP-UHFFFAOYSA-N

Formula

C19H22F7NO3

SMILES

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

Molecular Weight¹

445.37

• 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	0.8330		Relay (1.0) Calculated Property
ΔfG°	-1409.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-2057.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.29	kJ/mol	Joback Calculated Property
ΔvapH°	96.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-5.95		Relay (1.0) Calculated Property
logPoct/wat	4.670		Crippen Calculated Property
McVol	286.190	ml/mol	McGowan Calculated Property
Pc	1240.71	kPa	Joback Calculated Property
Inp	[1914.00; 1914.00]
Inp	1914.00		NIST
Inp	1914.00		NIST
Tboil	599.73	K	Relay (1.0) Calculated Property
Tc	757.06	K	Relay (1.0) Calculated Property
Tfus	312.63	K	Relay (1.0) Calculated Property
Vc	1.029	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[905.82; 973.67]	J/mol×K	[825.89; 1016.09]
Cp,gas	905.82	J/mol×K	825.89	Joback Calculated Property
Cp,gas	919.17	J/mol×K	857.59	Joback Calculated Property
Cp,gas	931.60	J/mol×K	889.29	Joback Calculated Property
Cp,gas	943.18	J/mol×K	920.99	Joback Calculated Property
Cp,gas	953.99	J/mol×K	952.69	Joback Calculated Property
Cp,gas	964.13	J/mol×K	984.39	Joback Calculated Property
Cp,gas	973.67	J/mol×K	1016.09	Joback Calculated Property

Similar Compounds

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

Sources

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

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