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

InChI

InChI=1S/C16H20F3NO3/c1-2-3-4-11-23-14(21)9-10-20-15(22)12-5-7-13(8-6-12)16(17,18)19/h5-8H,2-4,9-11H2,1H3,(H,20,22)

InChI Key

LJHPPHUARPLNDP-UHFFFAOYSA-N

Formula

C16H20F3NO3

SMILES

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

Molecular Weight¹

331.33

• 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	0.8402		Relay (1.0) Calculated Property
ΔfG°	-668.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-1225.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.16	kJ/mol	Joback Calculated Property
ΔvapH°	92.50	kJ/mol	Relay (1.0) Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
log10WS	-4.46		Relay (1.0) Calculated Property
logPoct/wat	3.559		Crippen Calculated Property
McVol	236.840	ml/mol	McGowan Calculated Property
Pc	1690.72	kPa	Joback Calculated Property
Inp	[2115.00; 2115.00]
Inp	2115.00		NIST
Inp	2115.00		NIST
Tboil	615.01	K	Relay (1.0) Calculated Property
Tc	815.22	K	Relay (1.0) Calculated Property
Tfus	353.09	K	Relay (1.0) Calculated Property
Vc	0.863	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[701.76; 770.07]	J/mol×K	[772.05; 965.59]
Cp,gas	701.76	J/mol×K	772.05	Joback Calculated Property
Cp,gas	715.27	J/mol×K	804.31	Joback Calculated Property
Cp,gas	727.87	J/mol×K	836.56	Joback Calculated Property
Cp,gas	739.61	J/mol×K	868.82	Joback Calculated Property
Cp,gas	750.53	J/mol×K	901.07	Joback Calculated Property
Cp,gas	760.67	J/mol×K	933.33	Joback Calculated Property
Cp,gas	770.07	J/mol×K	965.59	Joback Calculated Property

Similar Compounds

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

Sources

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

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