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

InChI

InChI=1S/C16H20F3NO3/c1-10(2)4-3-9-23-13(21)7-8-20-16(22)11-5-6-12(17)15(19)14(11)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,22)

InChI Key

YXHSSAQMISUBOH-UHFFFAOYSA-N

Formula

C16H20F3NO3

SMILES

CC(C)CCCOC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

331.33

• 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	0.8456		Relay (1.0) Calculated Property
ΔfG°	-692.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-1117.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.27	kJ/mol	Joback Calculated Property
ΔvapH°	93.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-4.96		Relay (1.0) Calculated Property
logPoct/wat	3.203		Crippen Calculated Property
McVol	236.840	ml/mol	McGowan Calculated Property
Pc	1635.13	kPa	Joback Calculated Property
Inp	[2108.00; 2108.00]
Inp	2108.00		NIST
Inp	2108.00		NIST
Tboil	611.18	K	Relay (1.0) Calculated Property
Tc	812.66	K	Relay (1.0) Calculated Property
Tfus	333.57	K	Relay (1.0) Calculated Property
Vc	0.857	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[698.49; 766.02]	J/mol×K	[784.80; 976.41]
Cp,gas	698.49	J/mol×K	784.80	Joback Calculated Property
Cp,gas	711.85	J/mol×K	816.73	Joback Calculated Property
Cp,gas	724.34	J/mol×K	848.67	Joback Calculated Property
Cp,gas	735.99	J/mol×K	880.60	Joback Calculated Property
Cp,gas	746.81	J/mol×K	912.54	Joback Calculated Property
Cp,gas	756.81	J/mol×K	944.47	Joback Calculated Property
Cp,gas	766.02	J/mol×K	976.41	Joback Calculated Property

Similar Compounds

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

Sources

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

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