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

InChI

InChI=1S/C14H16F3NO3/c1-2-9-21-12(19)7-8-18-13(20)10-3-5-11(6-4-10)14(15,16)17/h3-6H,2,7-9H2,1H3,(H,18,20)

InChI Key

FLZAOZKNARYWDO-UHFFFAOYSA-N

Formula

C14H16F3NO3

SMILES

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

Molecular Weight¹

303.28

• 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	0.7566		Relay (1.0) Calculated Property
ΔfG°	-685.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1186.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.98	kJ/mol	Joback Calculated Property
ΔvapH°	86.14	kJ/mol	Relay (1.0) Calculated Property
IE	9.56	eV	Relay (1.0) Calculated Property
log10WS	-3.77		Relay (1.0) Calculated Property
logPoct/wat	2.778		Crippen Calculated Property
McVol	208.660	ml/mol	McGowan Calculated Property
Pc	1992.98	kPa	Joback Calculated Property
Inp	[1921.00; 1921.00]
Inp	1921.00		NIST
Inp	1921.00		NIST
Tboil	595.65	K	Relay (1.0) Calculated Property
Tc	791.56	K	Relay (1.0) Calculated Property
Tfus	358.75	K	Relay (1.0) Calculated Property
Vc	0.758	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[593.07; 657.52]	J/mol×K	[726.29; 921.44]
Cp,gas	593.07	J/mol×K	726.29	Joback Calculated Property
Cp,gas	605.84	J/mol×K	758.82	Joback Calculated Property
Cp,gas	617.75	J/mol×K	791.34	Joback Calculated Property
Cp,gas	628.84	J/mol×K	823.87	Joback Calculated Property
Cp,gas	639.14	J/mol×K	856.39	Joback Calculated Property
Cp,gas	648.68	J/mol×K	888.92	Joback Calculated Property
Cp,gas	657.52	J/mol×K	921.44	Joback Calculated Property

Similar Compounds

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

Sources

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

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