Chemical Properties of D-Alanine, N-(3,4-difluorobenzoyl)-, butyl ester

InChI

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

InChI Key

FFLNHWFGOKXGFF-UHFFFAOYSA-N

Formula

C14H17F2NO3

SMILES

CCCCOC(=O)C(C)NC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

285.29

• 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	0.7303		Relay (1.0) Calculated Property
ΔfG°	-505.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-903.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.40	kJ/mol	Joback Calculated Property
ΔvapH°	86.41	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-3.98		Relay (1.0) 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	[1953.00; 1953.00]
Inp	1953.00		NIST
Inp	1953.00		NIST
Tboil	575.57	K	Relay (1.0) Calculated Property
Tc	788.63	K	Relay (1.0) Calculated Property
Tfus	324.15	K	Relay (1.0) Calculated Property
Vc	0.752	m3/kmol	Relay (1.0) 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-(3,4-difluorobenzoyl)-, butyl ester.

Sources

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

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