Chemical Properties of D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, ethyl ester

InChI

InChI=1S/C14H13F6NO3/c1-3-24-12(23)7(2)21-11(22)9-6-8(13(15,16)17)4-5-10(9)14(18,19)20/h4-7H,3H2,1-2H3,(H,21,22)

InChI Key

HCESQNKXWSKSND-UHFFFAOYSA-N

Formula

C14H13F6NO3

SMILES

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

Molecular Weight¹

357.25

• 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	0.7088		Relay (1.0) Calculated Property
ΔfG°	-1278.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-1803.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.89	kJ/mol	Joback Calculated Property
ΔvapH°	82.04	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-4.68		Relay (1.0) Calculated Property
logPoct/wat	3.406		Crippen Calculated Property
McVol	213.970	ml/mol	McGowan Calculated Property
Pc	1790.91	kPa	Joback Calculated Property
Inp	[1517.00; 1517.00]
Inp	1517.00		NIST
Inp	1517.00		NIST
Tboil	552.06	K	Relay (1.0) Calculated Property
Tc	786.64	K	Relay (1.0) Calculated Property
Tfus	384.52	K	Relay (1.0) Calculated Property
Vc	0.796	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[618.66; 677.13]	J/mol×K	[725.41; 912.99]
Cp,gas	618.66	J/mol×K	725.41	Joback Calculated Property
Cp,gas	630.32	J/mol×K	756.67	Joback Calculated Property
Cp,gas	641.16	J/mol×K	787.94	Joback Calculated Property
Cp,gas	651.21	J/mol×K	819.20	Joback Calculated Property
Cp,gas	660.53	J/mol×K	850.46	Joback Calculated Property
Cp,gas	669.15	J/mol×K	881.72	Joback Calculated Property
Cp,gas	677.13	J/mol×K	912.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, ethyl ester.

Sources

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

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