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

InChI

InChI=1S/C19H22F7NO3/c1-12(2)7-6-10-30-15(28)14(11-13-8-4-3-5-9-13)27-16(29)17(20,21)18(22,23)19(24,25)26/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,27,29)

InChI Key

UMLTWDDGQUGIAN-UHFFFAOYSA-N

Formula

C19H22F7NO3

SMILES

CC(C)CCCOC(=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	0.7983		Relay (1.0) Calculated Property
ΔfG°	-1411.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-2078.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.76	kJ/mol	Joback Calculated Property
ΔvapH°	95.04	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-5.92		Relay (1.0) Calculated Property
logPoct/wat	4.526		Crippen Calculated Property
McVol	286.190	ml/mol	McGowan Calculated Property
Pc	1247.73	kPa	Joback Calculated Property
Inp	[1860.00; 1860.00]
Inp	1860.00		NIST
Inp	1860.00		NIST
Tboil	598.56	K	Relay (1.0) Calculated Property
Tc	759.27	K	Relay (1.0) Calculated Property
Tfus	322.02	K	Relay (1.0) Calculated Property
Vc	1.023	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[906.37; 974.37]	J/mol×K	[825.45; 1016.77]
Cp,gas	906.37	J/mol×K	825.45	Joback Calculated Property
Cp,gas	919.80	J/mol×K	857.34	Joback Calculated Property
Cp,gas	932.27	J/mol×K	889.22	Joback Calculated Property
Cp,gas	943.89	J/mol×K	921.11	Joback Calculated Property
Cp,gas	954.72	J/mol×K	953.00	Joback Calculated Property
Cp,gas	964.85	J/mol×K	984.88	Joback Calculated Property
Cp,gas	974.37	J/mol×K	1016.77	Joback Calculated Property

Similar Compounds

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

Sources

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

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