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

InChI

InChI=1S/C13H13F4NO3/c1-3-21-12(20)7(2)18-11(19)9-6-8(13(15,16)17)4-5-10(9)14/h4-7H,3H2,1-2H3,(H,18,19)

InChI Key

BOOVSODMISPVBW-UHFFFAOYSA-N

Formula

C13H13F4NO3

SMILES

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

Molecular Weight¹

307.24

• 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	0.6598		Relay (1.0) Calculated Property
ΔfG°	-900.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-1365.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.56	kJ/mol	Joback Calculated Property
ΔvapH°	79.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-3.87		Relay (1.0) Calculated Property
logPoct/wat	2.526		Crippen Calculated Property
McVol	196.340	ml/mol	McGowan Calculated Property
Pc	2073.65	kPa	Joback Calculated Property
Inp	[1681.00; 1681.00]
Inp	1681.00		NIST
Inp	1681.00		NIST
Tboil	552.26	K	Relay (1.0) Calculated Property
Tc	774.34	K	Relay (1.0) Calculated Property
Tfus	373.56	K	Relay (1.0) Calculated Property
Vc	0.711	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[547.77; 607.87]	J/mol×K	[707.22; 900.82]
Cp,gas	547.77	J/mol×K	707.22	Joback Calculated Property
Cp,gas	559.70	J/mol×K	739.49	Joback Calculated Property
Cp,gas	570.82	J/mol×K	771.75	Joback Calculated Property
Cp,gas	581.17	J/mol×K	804.02	Joback Calculated Property
Cp,gas	590.78	J/mol×K	836.29	Joback Calculated Property
Cp,gas	599.67	J/mol×K	868.55	Joback Calculated Property
Cp,gas	607.87	J/mol×K	900.82	Joback Calculated Property

Similar Compounds

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

Sources

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

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