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

InChI

InChI=1S/C21H30F3NO3/c1-2-3-4-5-6-7-8-9-16-28-19(26)14-15-25-20(27)17-10-12-18(13-11-17)21(22,23)24/h10-13H,2-9,14-16H2,1H3,(H,25,27)

InChI Key

ODMUXELDHHUTSA-UHFFFAOYSA-N

Formula

C21H30F3NO3

SMILES

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

Molecular Weight¹

401.46

• 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	1.0326		Relay (1.0) Calculated Property
ΔfG°	-626.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-1322.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.11	kJ/mol	Joback Calculated Property
ΔvapH°	111.33	kJ/mol	Relay (1.0) Calculated Property
IE	9.43	eV	Relay (1.0) Calculated Property
log10WS	-6.14		Relay (1.0) Calculated Property
logPoct/wat	5.509		Crippen Calculated Property
McVol	307.290	ml/mol	McGowan Calculated Property
Pc	1179.28	kPa	Joback Calculated Property
Inp	[2614.00; 2614.00]
Inp	2614.00		NIST
Inp	2614.00		NIST
Tboil	658.82	K	Relay (1.0) Calculated Property
Tc	861.87	K	Relay (1.0) Calculated Property
Tfus	356.86	K	Relay (1.0) Calculated Property
Vc	1.134	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[989.91; 1066.37]	J/mol×K	[886.45; 1087.07]
Cp,gas	989.91	J/mol×K	886.45	Joback Calculated Property
Cp,gas	1005.08	J/mol×K	919.89	Joback Calculated Property
Cp,gas	1019.21	J/mol×K	953.32	Joback Calculated Property
Cp,gas	1032.34	J/mol×K	986.76	Joback Calculated Property
Cp,gas	1044.54	J/mol×K	1020.19	Joback Calculated Property
Cp,gas	1055.86	J/mol×K	1053.63	Joback Calculated Property
Cp,gas	1066.37	J/mol×K	1087.07	Joback Calculated Property

Similar Compounds

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

Sources

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

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