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

InChI

InChI=1S/C25H39F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-25(30)20(2)28-24(29)21-16-17-22(26)23(27)19-21/h16-17,19-20H,3-15,18H2,1-2H3,(H,28,29)

InChI Key

KEYUFLIXDIBWST-UHFFFAOYSA-N

Formula

C25H39F2NO3

SMILES

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

Molecular Weight¹

439.58

• 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°	-412.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-1047.15	kJ/mol	Joback Calculated Property
ΔfusH°	65.89	kJ/mol	Joback Calculated Property
ΔvapH°	95.16	kJ/mol	Joback Calculated Property
log10WS	-8.57		Crippen Calculated Property
logPoct/wat	6.718		Crippen Calculated Property
McVol	361.880	ml/mol	McGowan Calculated Property
Pc	931.21	kPa	Joback Calculated Property
Inp	[3040.00; 3040.00]
Inp	3040.00		NIST
Inp	3040.00		NIST
Tboil	986.47	K	Joback Calculated Property
Tc	1209.93	K	Joback Calculated Property
Tfus	583.90	K	Joback Calculated Property
Vc	1.423	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1226.29; 1307.25]	J/mol×K	[986.47; 1209.93]
Cp,gas	1226.29	J/mol×K	986.47	Joback Calculated Property
Cp,gas	1243.20	J/mol×K	1023.71	Joback Calculated Property
Cp,gas	1258.65	J/mol×K	1060.96	Joback Calculated Property
Cp,gas	1272.72	J/mol×K	1098.20	Joback Calculated Property
Cp,gas	1285.46	J/mol×K	1135.45	Joback Calculated Property
Cp,gas	1296.95	J/mol×K	1172.69	Joback Calculated Property
Cp,gas	1307.25	J/mol×K	1209.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3,4-difluorobenzoyl)-, pentadecyl ester.

Sources

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

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