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

InChI

InChI=1S/C13H14F3NO3/c1-2-7-20-10(18)5-6-17-13(19)8-3-4-9(14)12(16)11(8)15/h3-4H,2,5-7H2,1H3,(H,17,19)

InChI Key

NQMCWLSODNIJLE-UHFFFAOYSA-N

Formula

C13H14F3NO3

SMILES

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

Molecular Weight¹

289.25

• 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).
• 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
ΔfG°	-715.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-1001.77	kJ/mol	Joback Calculated Property
ΔfusH°	41.02	kJ/mol	Joback Calculated Property
ΔvapH°	68.68	kJ/mol	Joback Calculated Property
log10WS	-3.77		Crippen Calculated Property
logPoct/wat	2.177		Crippen Calculated Property
McVol	194.570	ml/mol	McGowan Calculated Property
Pc	2079.33	kPa	Joback Calculated Property
Inp	[1855.00; 1855.00]
Inp	1855.00		NIST
Inp	1855.00		NIST
Tboil	716.60	K	Joback Calculated Property
Tc	907.04	K	Joback Calculated Property
Tfus	476.77	K	Joback Calculated Property
Vc	0.774	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[535.42; 596.17]	J/mol×K	[716.60; 907.04]
Cp,gas	535.42	J/mol×K	716.60	Joback Calculated Property
Cp,gas	547.29	J/mol×K	748.34	Joback Calculated Property
Cp,gas	558.45	J/mol×K	780.08	Joback Calculated Property
Cp,gas	568.92	J/mol×K	811.82	Joback Calculated Property
Cp,gas	578.68	J/mol×K	843.56	Joback Calculated Property
Cp,gas	587.77	J/mol×K	875.30	Joback Calculated Property
Cp,gas	596.17	J/mol×K	907.04	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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