Chemical Properties of L-Phenylalanine, N-pentafluoropropionyl-, butyl ester

InChI

InChI=1S/C16H18F5NO3/c1-2-3-9-25-13(23)12(10-11-7-5-4-6-8-11)22-14(24)15(17,18)16(19,20)21/h4-8,12H,2-3,9-10H2,1H3,(H,22,24)

InChI Key

AYCLHSDTIGUZDL-UHFFFAOYSA-N

Formula

C16H18F5NO3

SMILES

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

Molecular Weight¹

367.31

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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	0.7092		Relay (1.0) Calculated Property
ΔfusH°	39.35	kJ/mol	Joback Calculated Property
log10WS	-4.59		Relay (1.0) Calculated Property
logPoct/wat	3.255		Crippen Calculated Property
McVol	240.380	ml/mol	McGowan Calculated Property
Pc	1573.45	kPa	Joback Calculated Property
Inp	[1709.00; 1709.00]
Inp	1709.00		NIST
Inp	1709.00		NIST
Tboil	567.21	K	Relay (1.0) Calculated Property
Tc	735.23	K	Relay (1.0) Calculated Property
Tfus	311.50	K	Relay (1.0) Calculated Property
Vc	0.855	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[358.85; 799.10]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.41760e+01
Coefficient B			1.75482e+00
Coefficient C			-1.24190e-03
Coefficient D			3.20360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.85	J/mol×K	273.00	Calculated Property
Cp,gas	445.39	J/mol×K	353.78	Calculated Property
Cp,gas	520.16	J/mol×K	434.56	Calculated Property
Cp,gas	584.18	J/mol×K	515.33	Calculated Property
Cp,gas	638.45	J/mol×K	596.11	Calculated Property
Cp,gas	683.99	J/mol×K	676.89	Calculated Property
Cp,gas	721.81	J/mol×K	757.67	Calculated Property
Cp,gas	752.93	J/mol×K	838.44	Calculated Property
Cp,gas	778.35	J/mol×K	919.22	Calculated Property
Cp,gas	799.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Phenylalanine, N-pentafluoropropionyl-, butyl ester.

Sources

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

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