Chemical Properties of «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, undecyl ester

InChI

InChI=1S/C22H32F3NO3/c1-2-3-4-5-6-7-8-9-10-16-29-20(27)14-15-26-21(28)18-12-11-13-19(17-18)22(23,24)25/h11-13,17H,2-10,14-16H2,1H3,(H,26,28)

InChI Key

YVHOANIZTZSQHA-UHFFFAOYSA-N

Formula

C22H32F3NO3

SMILES

CCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

415.49

• 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	1.0658		Relay (1.0) Calculated Property
ΔfG°	-617.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-1334.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.70	kJ/mol	Joback Calculated Property
ΔvapH°	113.93	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-6.47		Relay (1.0) Calculated Property
logPoct/wat	5.899		Crippen Calculated Property
McVol	321.380	ml/mol	McGowan Calculated Property
Pc	1105.21	kPa	Joback Calculated Property
Inp	[2743.00; 2743.00]
Inp	2743.00		NIST
Inp	2743.00		NIST
Tboil	665.45	K	Relay (1.0) Calculated Property
Tc	875.02	K	Relay (1.0) Calculated Property
Tfus	338.32	K	Relay (1.0) Calculated Property
Vc	1.186	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1049.85; 1128.06]	J/mol×K	[909.33; 1113.71]
Cp,gas	1049.85	J/mol×K	909.33	Joback Calculated Property
Cp,gas	1065.41	J/mol×K	943.39	Joback Calculated Property
Cp,gas	1079.87	J/mol×K	977.46	Joback Calculated Property
Cp,gas	1093.30	J/mol×K	1011.52	Joback Calculated Property
Cp,gas	1105.77	J/mol×K	1045.58	Joback Calculated Property
Cp,gas	1117.33	J/mol×K	1079.65	Joback Calculated Property
Cp,gas	1128.06	J/mol×K	1113.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, undecyl ester.

Sources

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

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