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

InChI

InChI=1S/C18H20F7NO3/c1-2-3-7-10-29-14(27)13(11-12-8-5-4-6-9-12)26-15(28)16(19,20)17(21,22)18(23,24)25/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,26,28)

InChI Key

IWPULFBBUCUDMG-UHFFFAOYSA-N

Formula

C18H20F7NO3

SMILES

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

Molecular Weight¹

431.35

• 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).
• 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
ΔfG°	-1417.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-1886.53	kJ/mol	Joback Calculated Property
ΔfusH°	41.70	kJ/mol	Joback Calculated Property
ΔvapH°	70.28	kJ/mol	Joback Calculated Property
log10WS	-5.69		Crippen Calculated Property
logPoct/wat	4.280		Crippen Calculated Property
McVol	272.100	ml/mol	McGowan Calculated Property
Pc	1329.07	kPa	Joback Calculated Property
Inp	[1818.00; 1818.00]
Inp	1818.00		NIST
Inp	1818.00		NIST
Tboil	803.01	K	Joback Calculated Property
Tc	991.29	K	Joback Calculated Property
Tfus	490.18	K	Joback Calculated Property
Vc	1.087	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[849.10; 914.86]	J/mol×K	[803.01; 991.29]
Cp,gas	849.10	J/mol×K	803.01	Joback Calculated Property
Cp,gas	862.10	J/mol×K	834.39	Joback Calculated Property
Cp,gas	874.18	J/mol×K	865.77	Joback Calculated Property
Cp,gas	885.42	J/mol×K	897.15	Joback Calculated Property
Cp,gas	895.89	J/mol×K	928.53	Joback Calculated Property
Cp,gas	905.68	J/mol×K	959.91	Joback Calculated Property
Cp,gas	914.86	J/mol×K	991.29	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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