Chemical Properties of «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, tetradecyl ester

InChI

InChI=1S/C25H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-32-23(30)17-18-29-24(31)21-15-14-16-22(20-21)25(26,27)28/h14-16,20H,2-13,17-19H2,1H3,(H,29,31)

InChI Key

KGKPYYSKXZMVDE-UHFFFAOYSA-N

Formula

C25H38F3NO3

SMILES

CCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

457.57

• 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	1.1748		Relay (1.0) Calculated Property
ΔfG°	-592.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-1392.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.47	kJ/mol	Joback Calculated Property
ΔvapH°	125.79	kJ/mol	Relay (1.0) Calculated Property
IE	9.49	eV	Relay (1.0) Calculated Property
log10WS	-7.28		Relay (1.0) Calculated Property
logPoct/wat	7.070		Crippen Calculated Property
McVol	363.650	ml/mol	McGowan Calculated Property
Pc	920.50	kPa	Joback Calculated Property
Inp	[3187.00; 3187.00]
Inp	3187.00		NIST
Inp	3187.00		NIST
Tboil	687.27	K	Relay (1.0) Calculated Property
Tc	898.20	K	Relay (1.0) Calculated Property
Tfus	342.95	K	Relay (1.0) Calculated Property
Vc	1.348	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1233.38; 1317.76]	J/mol×K	[977.97; 1199.52]
Cp,gas	1233.38	J/mol×K	977.97	Joback Calculated Property
Cp,gas	1250.32	J/mol×K	1014.90	Joback Calculated Property
Cp,gas	1265.98	J/mol×K	1051.82	Joback Calculated Property
Cp,gas	1280.46	J/mol×K	1088.75	Joback Calculated Property
Cp,gas	1293.86	J/mol×K	1125.67	Joback Calculated Property
Cp,gas	1306.26	J/mol×K	1162.60	Joback Calculated Property
Cp,gas	1317.76	J/mol×K	1199.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, tetradecyl ester.

Sources

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

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