Chemical Properties of D-Alanine, N-(2,5-difluorobenzoyl)-, octadecyl ester

InChI

InChI=1S/C28H45F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-28(33)23(2)31-27(32)25-22-24(29)19-20-26(25)30/h19-20,22-23H,3-18,21H2,1-2H3,(H,31,32)

InChI Key

LQTQLOJTHFRGRZ-UHFFFAOYSA-N

Formula

C28H45F2NO3

SMILES

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

Molecular Weight¹

481.66

• 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°	-387.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-1109.07	kJ/mol	Joback Calculated Property
ΔfusH°	73.66	kJ/mol	Joback Calculated Property
ΔvapH°	101.84	kJ/mol	Joback Calculated Property
log10WS	-9.83		Crippen Calculated Property
logPoct/wat	7.888		Crippen Calculated Property
McVol	404.150	ml/mol	McGowan Calculated Property
Pc	786.83	kPa	Joback Calculated Property
Inp	[3321.00; 3321.00]
Inp	3321.00		NIST
Inp	3321.00		NIST
Tboil	1055.11	K	Joback Calculated Property
Tc	1306.31	K	Joback Calculated Property
Tfus	617.71	K	Joback Calculated Property
Vc	1.591	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1414.55; 1499.48]	J/mol×K	[1055.11; 1306.31]
Cp,gas	1414.55	J/mol×K	1055.11	Joback Calculated Property
Cp,gas	1432.93	J/mol×K	1096.98	Joback Calculated Property
Cp,gas	1449.47	J/mol×K	1138.84	Joback Calculated Property
Cp,gas	1464.29	J/mol×K	1180.71	Joback Calculated Property
Cp,gas	1477.50	J/mol×K	1222.57	Joback Calculated Property
Cp,gas	1489.19	J/mol×K	1264.44	Joback Calculated Property
Cp,gas	1499.48	J/mol×K	1306.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,5-difluorobenzoyl)-, octadecyl ester.

Sources

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

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