Chemical Properties of «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, octyl ester

InChI

InChI=1S/C18H24F3NO3/c1-2-3-4-5-6-7-12-25-15(23)10-11-22-18(24)13-8-9-14(19)17(21)16(13)20/h8-9H,2-7,10-12H2,1H3,(H,22,24)

InChI Key

NGRMXYWTAFLVNS-UHFFFAOYSA-N

Formula

C18H24F3NO3

SMILES

CCCCCCCCOC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

359.38

• 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	0.9609		Relay (1.0) Calculated Property
ΔfG°	-673.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-1137.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.97	kJ/mol	Joback Calculated Property
ΔvapH°	101.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	4.128		Crippen Calculated Property
McVol	265.020	ml/mol	McGowan Calculated Property
Pc	1399.59	kPa	Joback Calculated Property
Inp	[2353.00; 2353.00]
Inp	2353.00		NIST
Inp	2353.00		NIST
Tboil	628.96	K	Relay (1.0) Calculated Property
Tc	832.66	K	Relay (1.0) Calculated Property
Tfus	331.52	K	Relay (1.0) Calculated Property
Vc	0.979	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[811.39; 881.83]	J/mol×K	[831.00; 1023.36]
Cp,gas	811.39	J/mol×K	831.00	Joback Calculated Property
Cp,gas	825.40	J/mol×K	863.06	Joback Calculated Property
Cp,gas	838.47	J/mol×K	895.12	Joback Calculated Property
Cp,gas	850.62	J/mol×K	927.18	Joback Calculated Property
Cp,gas	861.89	J/mol×K	959.24	Joback Calculated Property
Cp,gas	872.29	J/mol×K	991.30	Joback Calculated Property
Cp,gas	881.83	J/mol×K	1023.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, octyl ester.

Sources

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

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