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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8340		Relay (1.0) Calculated Property
ΔfG°	-866.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-1435.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.92	kJ/mol	Joback Calculated Property
ΔvapH°	87.19	kJ/mol	Relay (1.0) Calculated Property
IE	9.05	eV	Relay (1.0) Calculated Property
log10WS	-5.14		Relay (1.0) 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	597.36	K	Relay (1.0) Calculated Property
Tc	807.58	K	Relay (1.0) Calculated Property
Tfus	346.73	K	Relay (1.0) Calculated Property
Vc	0.921	m3/kmol	Relay (1.0) 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

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

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