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

InChI

InChI=1S/C15H17F4NO3/c1-3-4-7-23-14(22)9(2)20-13(21)11-8-10(15(17,18)19)5-6-12(11)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)

InChI Key

LNTAWAYTFDIJMF-UHFFFAOYSA-N

Formula

C15H17F4NO3

SMILES

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

Molecular Weight¹

335.29

• 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	0.7504		Relay (1.0) Calculated Property
ΔfG°	-883.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-1401.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.74	kJ/mol	Joback Calculated Property
ΔvapH°	81.41	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-4.54		Relay (1.0) Calculated Property
logPoct/wat	3.306		Crippen Calculated Property
McVol	224.520	ml/mol	McGowan Calculated Property
Pc	1753.60	kPa	Joback Calculated Property
Inp	[1862.00; 1862.00]
Inp	1862.00		NIST
Inp	1862.00		NIST
Tboil	574.23	K	Relay (1.0) Calculated Property
Tc	792.44	K	Relay (1.0) Calculated Property
Tfus	358.95	K	Relay (1.0) Calculated Property
Vc	0.814	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[654.17; 718.60]	J/mol×K	[752.98; 944.62]
Cp,gas	654.17	J/mol×K	752.98	Joback Calculated Property
Cp,gas	666.93	J/mol×K	784.92	Joback Calculated Property
Cp,gas	678.84	J/mol×K	816.86	Joback Calculated Property
Cp,gas	689.93	J/mol×K	848.80	Joback Calculated Property
Cp,gas	700.23	J/mol×K	880.74	Joback Calculated Property
Cp,gas	709.78	J/mol×K	912.68	Joback Calculated Property
Cp,gas	718.60	J/mol×K	944.62	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.