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

InChI

InChI=1S/C28H40F7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-39-24(37)23(21-22-18-15-14-16-19-22)36-25(38)26(29,30)27(31,32)28(33,34)35/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,36,38)

InChI Key

QWZNASQTTVGIIH-UHFFFAOYSA-N

Formula

C28H40F7NO3

SMILES

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

Molecular Weight¹

571.61

• 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	1.1785		Relay (1.0) Calculated Property
ΔfG°	-1333.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-2236.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	67.60	kJ/mol	Joback Calculated Property
ΔvapH°	130.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	Relay (1.0) Calculated Property
log10WS	-8.53		Relay (1.0) Calculated Property
logPoct/wat	8.181		Crippen Calculated Property
McVol	413.000	ml/mol	McGowan Calculated Property
Pc	729.28	kPa	Joback Calculated Property
Inp	[2788.00; 2788.00]
Inp	2788.00		NIST
Inp	2788.00		NIST
Tboil	679.03	K	Relay (1.0) Calculated Property
Tc	838.14	K	Relay (1.0) Calculated Property
Tfus	329.41	K	Relay (1.0) Calculated Property
Vc	1.510	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1448.62; 1549.99]	J/mol×K	[1031.81; 1281.15]
Cp,gas	1448.62	J/mol×K	1031.81	Joback Calculated Property
Cp,gas	1467.56	J/mol×K	1073.37	Joback Calculated Property
Cp,gas	1485.38	J/mol×K	1114.92	Joback Calculated Property
Cp,gas	1502.29	J/mol×K	1156.48	Joback Calculated Property
Cp,gas	1518.55	J/mol×K	1198.04	Joback Calculated Property
Cp,gas	1534.37	J/mol×K	1239.59	Joback Calculated Property
Cp,gas	1549.99	J/mol×K	1281.15	Joback Calculated Property

Similar Compounds

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

Sources

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

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