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

InChI

InChI=1S/C26H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-33-24(31)18-19-30-25(32)22-16-15-17-23(21-22)26(27,28)29/h15-17,21H,2-14,18-20H2,1H3,(H,30,32)

InChI Key

UZSRVXIDJBYBOZ-UHFFFAOYSA-N

Formula

C26H40F3NO3

SMILES

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

Molecular Weight¹

471.60

• 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	1.2109		Relay (1.0) Calculated Property
ΔfG°	-584.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-1412.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.06	kJ/mol	Joback Calculated Property
ΔvapH°	129.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-7.55		Relay (1.0) Calculated Property
logPoct/wat	7.460		Crippen Calculated Property
McVol	377.740	ml/mol	McGowan Calculated Property
Pc	869.14	kPa	Joback Calculated Property
Inp	[3393.00; 3393.00]
Inp	3393.00		NIST
Inp	3393.00		NIST
Tboil	694.41	K	Relay (1.0) Calculated Property
Tc	905.51	K	Relay (1.0) Calculated Property
Tfus	345.00	K	Relay (1.0) Calculated Property
Vc	1.402	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1295.64; 1382.53]	J/mol×K	[1000.85; 1230.34]
Cp,gas	1295.64	J/mol×K	1000.85	Joback Calculated Property
Cp,gas	1313.14	J/mol×K	1039.10	Joback Calculated Property
Cp,gas	1329.29	J/mol×K	1077.35	Joback Calculated Property
Cp,gas	1344.19	J/mol×K	1115.59	Joback Calculated Property
Cp,gas	1357.96	J/mol×K	1153.84	Joback Calculated Property
Cp,gas	1370.71	J/mol×K	1192.09	Joback Calculated Property
Cp,gas	1382.53	J/mol×K	1230.34	Joback Calculated Property

Similar Compounds

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

Sources

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

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