Chemical Properties of D-Alanine, N-(2,4-difluorobenzoyl)-, butyl ester

InChI

InChI=1S/C14H17F2NO3/c1-3-4-7-20-14(19)9(2)17-13(18)11-6-5-10(15)8-12(11)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)

InChI Key

BWRIFFQTVGJBJD-UHFFFAOYSA-N

Formula

C14H17F2NO3

SMILES

CCCCOC(=O)C(C)NC(=O)c1ccc(F)cc1F

Molecular Weight¹

285.29

• 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°	-505.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-820.11	kJ/mol	Joback Calculated Property
ΔfusH°	37.40	kJ/mol	Joback Calculated Property
ΔvapH°	70.67	kJ/mol	Joback Calculated Property
log10WS	-3.97		Crippen Calculated Property
logPoct/wat	2.426		Crippen Calculated Property
McVol	206.890	ml/mol	McGowan Calculated Property
Pc	2027.23	kPa	Joback Calculated Property
Inp	[1876.00; 1876.00]
Inp	1876.00		NIST
Inp	1876.00		NIST
Tboil	734.79	K	Joback Calculated Property
Tc	932.26	K	Joback Calculated Property
Tfus	459.93	K	Joback Calculated Property
Vc	0.806	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[582.27; 648.75]	J/mol×K	[734.79; 932.26]
Cp,gas	582.27	J/mol×K	734.79	Joback Calculated Property
Cp,gas	595.40	J/mol×K	767.70	Joback Calculated Property
Cp,gas	607.68	J/mol×K	800.61	Joback Calculated Property
Cp,gas	619.14	J/mol×K	833.53	Joback Calculated Property
Cp,gas	629.80	J/mol×K	866.44	Joback Calculated Property
Cp,gas	639.66	J/mol×K	899.35	Joback Calculated Property
Cp,gas	648.75	J/mol×K	932.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,4-difluorobenzoyl)-, butyl ester.

Sources

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

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