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

InChI

InChI=1S/C27H43F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-27(32)22(2)30-26(31)24-21-23(28)18-19-25(24)29/h18-19,21-22H,3-17,20H2,1-2H3,(H,30,31)

InChI Key

CQBSOHSBHRFDAY-UHFFFAOYSA-N

Formula

C27H43F2NO3

SMILES

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

Molecular Weight¹

467.63

• 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	1.2204		Relay (1.0) Calculated Property
ΔfG°	-395.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-1166.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	71.07	kJ/mol	Joback Calculated Property
ΔvapH°	132.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-7.92		Relay (1.0) Calculated Property
logPoct/wat	7.498		Crippen Calculated Property
McVol	390.060	ml/mol	McGowan Calculated Property
Pc	830.98	kPa	Joback Calculated Property
Inp	[3216.00; 3216.00]
Inp	3216.00		NIST
Inp	3216.00		NIST
Tboil	675.72	K	Relay (1.0) Calculated Property
Tc	907.69	K	Relay (1.0) Calculated Property
Tfus	365.63	K	Relay (1.0) Calculated Property
Vc	1.457	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1351.41; 1434.95]	J/mol×K	[1032.23; 1272.86]
Cp,gas	1351.41	J/mol×K	1032.23	Joback Calculated Property
Cp,gas	1369.26	J/mol×K	1072.33	Joback Calculated Property
Cp,gas	1385.41	J/mol×K	1112.44	Joback Calculated Property
Cp,gas	1399.97	J/mol×K	1152.54	Joback Calculated Property
Cp,gas	1413.02	J/mol×K	1192.65	Joback Calculated Property
Cp,gas	1424.65	J/mol×K	1232.75	Joback Calculated Property
Cp,gas	1434.95	J/mol×K	1272.86	Joback Calculated Property

Similar Compounds

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

Sources

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

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