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

InChI

InChI=1S/C19H25F4NO3/c1-3-4-5-6-7-8-11-27-18(26)13(2)24-17(25)15-12-14(20)9-10-16(15)19(21,22)23/h9-10,12-13H,3-8,11H2,1-2H3,(H,24,25)

InChI Key

JQELIGNFXYFSAP-UHFFFAOYSA-N

Formula

C19H25F4NO3

SMILES

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

Molecular Weight¹

391.40

• 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	0.9150		Relay (1.0) Calculated Property
ΔfG°	-850.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-1474.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.10	kJ/mol	Joback Calculated Property
ΔvapH°	94.46	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	4.867		Crippen Calculated Property
McVol	280.880	ml/mol	McGowan Calculated Property
Pc	1301.41	kPa	Joback Calculated Property
Inp	[2241.00; 2241.00]
Inp	2241.00		NIST
Inp	2241.00		NIST
Tboil	616.69	K	Relay (1.0) Calculated Property
Tc	827.21	K	Relay (1.0) Calculated Property
Tfus	351.00	K	Relay (1.0) Calculated Property
Vc	1.030	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[879.24; 950.55]	J/mol×K	[844.50; 1039.23]
Cp,gas	879.24	J/mol×K	844.50	Joback Calculated Property
Cp,gas	893.41	J/mol×K	876.96	Joback Calculated Property
Cp,gas	906.61	J/mol×K	909.41	Joback Calculated Property
Cp,gas	918.88	J/mol×K	941.87	Joback Calculated Property
Cp,gas	930.26	J/mol×K	974.32	Joback Calculated Property
Cp,gas	940.80	J/mol×K	1006.78	Joback Calculated Property
Cp,gas	950.55	J/mol×K	1039.23	Joback Calculated Property

Similar Compounds

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

Sources

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

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