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

InChI

InChI=1S/C23H35F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-29-23(28)18(2)26-22(27)20-17-19(24)14-15-21(20)25/h14-15,17-18H,3-13,16H2,1-2H3,(H,26,27)

InChI Key

HANUNBRHPPYHGS-UHFFFAOYSA-N

Formula

C23H35F2NO3

SMILES

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

Molecular Weight¹

411.53

• 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°	-429.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-1005.87	kJ/mol	Joback Calculated Property
ΔfusH°	60.71	kJ/mol	Joback Calculated Property
ΔvapH°	90.71	kJ/mol	Joback Calculated Property
log10WS	-7.73		Crippen Calculated Property
logPoct/wat	5.937		Crippen Calculated Property
McVol	333.700	ml/mol	McGowan Calculated Property
Pc	1050.73	kPa	Joback Calculated Property
Inp	[2796.00; 2796.00]
Inp	2796.00		NIST
Inp	2796.00		NIST
Tboil	940.71	K	Joback Calculated Property
Tc	1151.69	K	Joback Calculated Property
Tfus	561.36	K	Joback Calculated Property
Vc	1.310	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1102.98; 1181.58]	J/mol×K	[940.71; 1151.69]
Cp,gas	1102.98	J/mol×K	940.71	Joback Calculated Property
Cp,gas	1119.10	J/mol×K	975.87	Joback Calculated Property
Cp,gas	1133.95	J/mol×K	1011.04	Joback Calculated Property
Cp,gas	1147.57	J/mol×K	1046.20	Joback Calculated Property
Cp,gas	1160.02	J/mol×K	1081.37	Joback Calculated Property
Cp,gas	1171.34	J/mol×K	1116.53	Joback Calculated Property
Cp,gas	1181.58	J/mol×K	1151.69	Joback Calculated Property

Similar Compounds

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

Sources

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

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