Chemical Properties of .beta.-Alanine, N-(2,3,4-trifluorobenzoyl)-, butyl ester

InChI

InChI=1S/C14H16F3NO3/c1-2-3-8-21-11(19)6-7-18-14(20)9-4-5-10(15)13(17)12(9)16/h4-5H,2-3,6-8H2,1H3,(H,18,20)

InChI Key

VUAYIYCGPHNIKY-UHFFFAOYSA-N

Formula

C14H16F3NO3

SMILES

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

Molecular Weight¹

303.28

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1060.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.20	kJ/mol	Joback Calculated Property
ΔvapH°	89.64	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.34		Relay (1.0) Calculated Property
logPoct/wat	2.567		Crippen Calculated Property
McVol	208.660	ml/mol	McGowan Calculated Property
Pc	1841.99	kPa	Joback Calculated Property
Inp	[1959.00; 1959.00]
Inp	1959.00		NIST
Inp	1959.00		NIST
Tboil	591.30	K	Relay (1.0) Calculated Property
Tc	795.66	K	Relay (1.0) Calculated Property
Tfus	312.67	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[584.20; 647.79]	J/mol×K	[721.61; 908.96]
Cp,gas	584.20	J/mol×K	721.61	Joback Calculated Property
Cp,gas	596.71	J/mol×K	752.84	Joback Calculated Property
Cp,gas	608.44	J/mol×K	784.06	Joback Calculated Property
Cp,gas	619.40	J/mol×K	815.29	Joback Calculated Property
Cp,gas	629.60	J/mol×K	846.51	Joback Calculated Property
Cp,gas	639.06	J/mol×K	877.74	Joback Calculated Property
Cp,gas	647.79	J/mol×K	908.96	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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