Chemical Properties of «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, hexadecyl ester

InChI

InChI=1S/C26H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-33-23(31)18-19-30-26(32)21-16-17-22(27)25(29)24(21)28/h16-17H,2-15,18-20H2,1H3,(H,30,32)

InChI Key

UWHRJZOHRBFUBE-UHFFFAOYSA-N

Formula

C26H40F3NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

471.60

• 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	1.2517		Relay (1.0) Calculated Property
ΔfG°	-606.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-1292.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	74.70	kJ/mol	Joback Calculated Property
ΔvapH°	133.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.41	eV	Relay (1.0) Calculated Property
log10WS	-8.03		Relay (1.0) Calculated Property
logPoct/wat	7.248		Crippen Calculated Property
McVol	377.740	ml/mol	McGowan Calculated Property
Pc	844.56	kPa	Joback Calculated Property
Inp	[3483.00; 3483.00]
Inp	3483.00		NIST
Inp	3483.00		NIST
Tboil	687.45	K	Relay (1.0) Calculated Property
Tc	894.77	K	Relay (1.0) Calculated Property
Tfus	350.84	K	Relay (1.0) Calculated Property
Vc	1.412	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1294.30; 1376.03]	J/mol×K	[1014.04; 1251.80]
Cp,gas	1294.30	J/mol×K	1014.04	Joback Calculated Property
Cp,gas	1311.81	J/mol×K	1053.67	Joback Calculated Property
Cp,gas	1327.66	J/mol×K	1093.29	Joback Calculated Property
Cp,gas	1341.93	J/mol×K	1132.92	Joback Calculated Property
Cp,gas	1354.70	J/mol×K	1172.55	Joback Calculated Property
Cp,gas	1366.04	J/mol×K	1212.17	Joback Calculated Property
Cp,gas	1376.03	J/mol×K	1251.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, hexadecyl ester.

Sources

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

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