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

• 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	[1953.00; 1953.00]
Inp	1953.00		NIST
Inp	1953.00		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-(3,4-difluorobenzoyl)-, butyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.