Chemical Properties of D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester

InChI

InChI=1S/C14H15F4NO3/c1-3-6-22-13(21)8(2)19-12(20)10-7-9(14(16,17)18)4-5-11(10)15/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)

InChI Key

ZPKWQZNGGMKCNQ-UHFFFAOYSA-N

Formula

C14H15F4NO3

SMILES

CCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

321.27

• 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°	-892.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-1221.08	kJ/mol	Joback Calculated Property
ΔfusH°	36.15	kJ/mol	Joback Calculated Property
ΔvapH°	67.74	kJ/mol	Joback Calculated Property
log10WS	-4.32		Crippen Calculated Property
logPoct/wat	2.916		Crippen Calculated Property
McVol	210.430	ml/mol	McGowan Calculated Property
Pc	1903.58	kPa	Joback Calculated Property
Inp	[1772.00; 1772.00]
Inp	1772.00		NIST
Inp	1772.00		NIST
Tboil	730.10	K	Joback Calculated Property
Tc	922.47	K	Joback Calculated Property
Tfus	463.53	K	Joback Calculated Property
Vc	0.832	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[600.40; 662.78]	J/mol×K	[730.10; 922.47]
Cp,gas	600.40	J/mol×K	730.10	Joback Calculated Property
Cp,gas	612.76	J/mol×K	762.16	Joback Calculated Property
Cp,gas	624.30	J/mol×K	794.22	Joback Calculated Property
Cp,gas	635.04	J/mol×K	826.29	Joback Calculated Property
Cp,gas	645.01	J/mol×K	858.35	Joback Calculated Property
Cp,gas	654.25	J/mol×K	890.41	Joback Calculated Property
Cp,gas	662.78	J/mol×K	922.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester.

Sources

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

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