Chemical Properties of D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, isobutyl ester

InChI

InChI=1S/C15H17F4NO3/c1-8(2)7-23-14(22)9(3)20-13(21)10-5-4-6-11(12(10)16)15(17,18)19/h4-6,8-9H,7H2,1-3H3,(H,20,21)

InChI Key

CPTACUVKBQHOBY-UHFFFAOYSA-N

Formula

C15H17F4NO3

SMILES

CC(C)COC(=O)C(C)NC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

335.29

• 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°	-886.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-1247.00	kJ/mol	Joback Calculated Property
ΔfusH°	35.21	kJ/mol	Joback Calculated Property
ΔvapH°	69.58	kJ/mol	Joback Calculated Property
log10WS	-4.50		Crippen Calculated Property
logPoct/wat	3.162		Crippen Calculated Property
McVol	224.520	ml/mol	McGowan Calculated Property
Pc	1765.41	kPa	Joback Calculated Property
Inp	[1841.00; 1841.00]
Inp	1841.00		NIST
Inp	1841.00		NIST
Tboil	752.54	K	Joback Calculated Property
Tc	946.57	K	Joback Calculated Property
Tfus	459.80	K	Joback Calculated Property
Vc	0.881	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[654.74; 719.75]	J/mol×K	[752.54; 946.57]
Cp,gas	654.74	J/mol×K	752.54	Joback Calculated Property
Cp,gas	667.67	J/mol×K	784.88	Joback Calculated Property
Cp,gas	679.72	J/mol×K	817.22	Joback Calculated Property
Cp,gas	690.91	J/mol×K	849.55	Joback Calculated Property
Cp,gas	701.29	J/mol×K	881.89	Joback Calculated Property
Cp,gas	710.89	J/mol×K	914.23	Joback Calculated Property
Cp,gas	719.75	J/mol×K	946.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, isobutyl ester.

Sources

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

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