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

InChI

InChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-15-27-18(25)13-14-24-19(26)16-9-11-17(12-10-16)20(21,22)23/h9-12H,2-8,13-15H2,1H3,(H,24,26)

InChI Key

GRFHPRRDMSMPEX-UHFFFAOYSA-N

Formula

C20H28F3NO3

SMILES

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

Molecular Weight¹

387.44

• 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	0.9954		Relay (1.0) Calculated Property
ΔfG°	-634.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-1302.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.52	kJ/mol	Joback Calculated Property
ΔvapH°	107.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.41	eV	Relay (1.0) Calculated Property
log10WS	-5.84		Relay (1.0) Calculated Property
logPoct/wat	5.119		Crippen Calculated Property
McVol	293.200	ml/mol	McGowan Calculated Property
Pc	1261.06	kPa	Joback Calculated Property
Inp	[2513.00; 2513.00]
Inp	2513.00		NIST
Inp	2513.00		NIST
Tboil	650.89	K	Relay (1.0) Calculated Property
Tc	853.23	K	Relay (1.0) Calculated Property
Tfus	356.00	K	Relay (1.0) Calculated Property
Vc	1.080	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[930.66; 1005.47]	J/mol×K	[863.57; 1061.28]
Cp,gas	930.66	J/mol×K	863.57	Joback Calculated Property
Cp,gas	945.48	J/mol×K	896.52	Joback Calculated Property
Cp,gas	959.29	J/mol×K	929.47	Joback Calculated Property
Cp,gas	972.14	J/mol×K	962.43	Joback Calculated Property
Cp,gas	984.08	J/mol×K	995.38	Joback Calculated Property
Cp,gas	995.18	J/mol×K	1028.33	Joback Calculated Property
Cp,gas	1005.47	J/mol×K	1061.28	Joback Calculated Property

Similar Compounds

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

Sources

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

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