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

InChI

InChI=1S/C23H34F3NO3/c1-2-3-4-5-6-7-8-9-10-11-17-30-21(28)15-16-27-22(29)19-13-12-14-20(18-19)23(24,25)26/h12-14,18H,2-11,15-17H2,1H3,(H,27,29)

InChI Key

IFQPWUYPEWAEOW-UHFFFAOYSA-N

Formula

C23H34F3NO3

SMILES

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

Molecular Weight¹

429.52

• 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	1.1022		Relay (1.0) Calculated Property
ΔfG°	-609.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-1354.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.29	kJ/mol	Joback Calculated Property
ΔvapH°	117.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.42	eV	Relay (1.0) Calculated Property
log10WS	-6.74		Relay (1.0) Calculated Property
logPoct/wat	6.289		Crippen Calculated Property
McVol	335.470	ml/mol	McGowan Calculated Property
Pc	1037.90	kPa	Joback Calculated Property
Inp	[2868.00; 2868.00]
Inp	2868.00		NIST
Inp	2868.00		NIST
Tboil	672.80	K	Relay (1.0) Calculated Property
Tc	882.87	K	Relay (1.0) Calculated Property
Tfus	339.65	K	Relay (1.0) Calculated Property
Vc	1.240	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1110.44; 1190.53]	J/mol×K	[932.21; 1141.29]
Cp,gas	1110.44	J/mol×K	932.21	Joback Calculated Property
Cp,gas	1126.42	J/mol×K	967.06	Joback Calculated Property
Cp,gas	1141.24	J/mol×K	1001.90	Joback Calculated Property
Cp,gas	1154.99	J/mol×K	1036.75	Joback Calculated Property
Cp,gas	1167.74	J/mol×K	1071.60	Joback Calculated Property
Cp,gas	1179.56	J/mol×K	1106.44	Joback Calculated Property
Cp,gas	1190.53	J/mol×K	1141.29	Joback Calculated Property

Similar Compounds

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

Sources

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

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