Chemical Properties of «beta»-Alanine, N-(4-trifluoromethylbenzoyl)-, ethyl ester

InChI

InChI=1S/C13H14F3NO3/c1-2-20-11(18)7-8-17-12(19)9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,19)

InChI Key

BELQGTLEMRHCFH-UHFFFAOYSA-N

Formula

C13H14F3NO3

SMILES

CCOC(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

289.25

• 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	0.7086		Relay (1.0) Calculated Property
ΔfG°	-693.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-1164.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.39	kJ/mol	Joback Calculated Property
ΔvapH°	88.08	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-3.40		Relay (1.0) Calculated Property
logPoct/wat	2.388		Crippen Calculated Property
McVol	194.570	ml/mol	McGowan Calculated Property
Pc	2175.46	kPa	Joback Calculated Property
Inp	[1823.00; 1823.00]
Inp	1823.00		NIST
Inp	1823.00		NIST
Tboil	582.48	K	Relay (1.0) Calculated Property
Tc	785.22	K	Relay (1.0) Calculated Property
Tfus	366.90	K	Relay (1.0) Calculated Property
Vc	0.706	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[540.40; 602.60]	J/mol×K	[703.41; 900.12]
Cp,gas	540.40	J/mol×K	703.41	Joback Calculated Property
Cp,gas	552.76	J/mol×K	736.20	Joback Calculated Property
Cp,gas	564.27	J/mol×K	768.98	Joback Calculated Property
Cp,gas	574.97	J/mol×K	801.77	Joback Calculated Property
Cp,gas	584.91	J/mol×K	834.55	Joback Calculated Property
Cp,gas	594.10	J/mol×K	867.34	Joback Calculated Property
Cp,gas	602.60	J/mol×K	900.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-trifluoromethylbenzoyl)-, ethyl ester.

Sources

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

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