Chemical Properties of D-Alanine, N-(2,4,5-trifluoro-3-methoxybenzoyl)-, ethyl ester

InChI

InChI=1S/C13H14F3NO4/c1-4-21-13(19)6(2)17-12(18)7-5-8(14)10(16)11(20-3)9(7)15/h5-6H,4H2,1-3H3,(H,17,18)

InChI Key

AVEFJQGYAPMVDP-UHFFFAOYSA-N

Formula

C13H14F3NO4

SMILES

CCOC(=O)C(C)NC(=O)c1cc(F)c(F)c(OC)c1F

Molecular Weight¹

305.25

• 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).
• 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
ΔfG°	-832.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-1150.74	kJ/mol	Joback Calculated Property
ΔfusH°	38.30	kJ/mol	Joback Calculated Property
ΔvapH°	71.36	kJ/mol	Joback Calculated Property
log10WS	-3.58		Crippen Calculated Property
logPoct/wat	1.794		Crippen Calculated Property
McVol	200.440	ml/mol	McGowan Calculated Property
Pc	2034.55	kPa	Joback Calculated Property
Inp	[1890.00; 1890.00]
Inp	1890.00		NIST
Inp	1890.00		NIST
Tboil	743.56	K	Joback Calculated Property
Tc	937.11	K	Joback Calculated Property
Tfus	496.52	K	Joback Calculated Property
Vc	0.786	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[560.54; 619.77]	J/mol×K	[743.56; 937.11]
Cp,gas	560.54	J/mol×K	743.56	Joback Calculated Property
Cp,gas	572.31	J/mol×K	775.82	Joback Calculated Property
Cp,gas	583.33	J/mol×K	808.08	Joback Calculated Property
Cp,gas	593.60	J/mol×K	840.34	Joback Calculated Property
Cp,gas	603.09	J/mol×K	872.60	Joback Calculated Property
Cp,gas	611.82	J/mol×K	904.85	Joback Calculated Property
Cp,gas	619.77	J/mol×K	937.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,4,5-trifluoro-3-methoxybenzoyl)-, ethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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