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

InChI

InChI=1S/C16H16F7NO3/c1-2-8-27-12(25)11(9-10-6-4-3-5-7-10)24-13(26)14(17,18)15(19,20)16(21,22)23/h3-7,11H,2,8-9H2,1H3,(H,24,26)

InChI Key

BENJCXJHHRAYLJ-UHFFFAOYSA-N

Formula

C16H16F7NO3

SMILES

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

Molecular Weight¹

403.29

• 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	0.7074		Relay (1.0) Calculated Property
ΔfG°	-1434.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-1995.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.52	kJ/mol	Joback Calculated Property
ΔvapH°	86.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-5.02		Relay (1.0) Calculated Property
logPoct/wat	3.500		Crippen Calculated Property
McVol	243.920	ml/mol	McGowan Calculated Property
Pc	1536.66	kPa	Joback Calculated Property
Inp	[1647.00; 1647.00]
Inp	1647.00		NIST
Inp	1647.00		NIST
Tboil	567.01	K	Relay (1.0) Calculated Property
Tc	723.69	K	Relay (1.0) Calculated Property
Tfus	307.83	K	Relay (1.0) Calculated Property
Vc	0.872	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[738.32; 800.11]	J/mol×K	[757.25; 943.70]
Cp,gas	738.32	J/mol×K	757.25	Joback Calculated Property
Cp,gas	750.67	J/mol×K	788.32	Joback Calculated Property
Cp,gas	762.10	J/mol×K	819.40	Joback Calculated Property
Cp,gas	772.68	J/mol×K	850.47	Joback Calculated Property
Cp,gas	782.50	J/mol×K	881.55	Joback Calculated Property
Cp,gas	791.62	J/mol×K	912.62	Joback Calculated Property
Cp,gas	800.11	J/mol×K	943.70	Joback Calculated Property

Similar Compounds

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

Sources

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

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