Chemical Properties of phenylalanine, trifluoroacetyl-isopropyl ester

InChI

InChI=1S/C14H16F3NO3/c1-9(2)21-12(19)11(18-13(20)14(15,16)17)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,18,20)

InChI Key

YULLKCJHWWNQEE-UHFFFAOYSA-N

Formula

C14H16F3NO3

SMILES

CC(C)OC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F

Molecular Weight¹

303.28

• 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	0.5842		Relay (1.0) Calculated Property
ΔfG°	-680.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-1155.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.32	kJ/mol	Joback Calculated Property
ΔvapH°	81.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-2.79		Relay (1.0) Calculated Property
logPoct/wat	2.228		Crippen Calculated Property
McVol	208.660	ml/mol	McGowan Calculated Property
Pc	2049.31	kPa	Joback Calculated Property
Inp	[1571.00; 1571.00]
Inp	1571.00		NIST
Inp	1571.00		NIST
Tboil	543.31	K	Relay (1.0) Calculated Property
Tc	736.13	K	Relay (1.0) Calculated Property
Tfus	343.19	K	Relay (1.0) Calculated Property
Vc	0.742	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[595.21; 661.70]	J/mol×K	[720.43; 920.58]
Cp,gas	595.21	J/mol×K	720.43	Joback Calculated Property
Cp,gas	608.53	J/mol×K	753.79	Joback Calculated Property
Cp,gas	620.90	J/mol×K	787.15	Joback Calculated Property
Cp,gas	632.35	J/mol×K	820.51	Joback Calculated Property
Cp,gas	642.93	J/mol×K	853.86	Joback Calculated Property
Cp,gas	652.70	J/mol×K	887.22	Joback Calculated Property
Cp,gas	661.70	J/mol×K	920.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to phenylalanine, trifluoroacetyl-isopropyl ester.

Sources

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

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