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

InChI

InChI=1S/C17H21F4NO3/c1-3-4-5-6-9-25-16(24)11(2)22-15(23)13-10-12(18)7-8-14(13)17(19,20)21/h7-8,10-11H,3-6,9H2,1-2H3,(H,22,23)

InChI Key

UWVCZOXDQXZNBC-UHFFFAOYSA-N

Formula

C17H21F4NO3

SMILES

CCCCCCOC(=O)C(C)NC(=O)c1cc(F)ccc1C(F)(F)F

Molecular Weight¹

363.35

• 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°	-866.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-1283.00	kJ/mol	Joback Calculated Property
ΔfusH°	43.92	kJ/mol	Joback Calculated Property
ΔvapH°	74.42	kJ/mol	Joback Calculated Property
log10WS	-5.57		Crippen Calculated Property
logPoct/wat	4.086		Crippen Calculated Property
McVol	252.700	ml/mol	McGowan Calculated Property
Pc	1502.31	kPa	Joback Calculated Property
Inp	[2050.00; 2050.00]
Inp	2050.00		NIST
Inp	2050.00		NIST
Tboil	798.74	K	Joback Calculated Property
Tc	990.62	K	Joback Calculated Property
Tfus	497.34	K	Joback Calculated Property
Vc	1.000	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[764.85; 832.89]	J/mol×K	[798.74; 990.62]
Cp,gas	764.85	J/mol×K	798.74	Joback Calculated Property
Cp,gas	778.33	J/mol×K	830.72	Joback Calculated Property
Cp,gas	790.91	J/mol×K	862.70	Joback Calculated Property
Cp,gas	802.61	J/mol×K	894.68	Joback Calculated Property
Cp,gas	813.49	J/mol×K	926.66	Joback Calculated Property
Cp,gas	823.56	J/mol×K	958.64	Joback Calculated Property
Cp,gas	832.89	J/mol×K	990.62	Joback Calculated Property

Similar Compounds

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

Sources

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

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