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

InChI

InChI=1S/C30H49F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-36-30(35)25(2)33-29(34)26-21-22-27(31)28(32)24-26/h21-22,24-25H,3-20,23H2,1-2H3,(H,33,34)

InChI Key

FORQBRQKFMWJJF-UHFFFAOYSA-N

Formula

C30H49F2NO3

SMILES

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

Molecular Weight¹

509.71

• 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	1.3303		Relay (1.0) Calculated Property
ΔfG°	-370.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-1226.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	78.84	kJ/mol	Joback Calculated Property
ΔvapH°	146.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-8.77		Relay (1.0) Calculated Property
logPoct/wat	8.668		Crippen Calculated Property
McVol	432.330	ml/mol	McGowan Calculated Property
Pc	708.46	kPa	Joback Calculated Property
Inp	[3556.00; 3556.00]
Inp	3556.00		NIST
Inp	3556.00		NIST
Tboil	696.17	K	Relay (1.0) Calculated Property
Tc	919.83	K	Relay (1.0) Calculated Property
Tfus	358.01	K	Relay (1.0) Calculated Property
Vc	1.617	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1541.79; 1629.79]	J/mol×K	[1100.87; 1377.70]
Cp,gas	1541.79	J/mol×K	1100.87	Joback Calculated Property
Cp,gas	1561.38	J/mol×K	1147.01	Joback Calculated Property
Cp,gas	1578.80	J/mol×K	1193.15	Joback Calculated Property
Cp,gas	1594.19	J/mol×K	1239.28	Joback Calculated Property
Cp,gas	1607.71	J/mol×K	1285.42	Joback Calculated Property
Cp,gas	1619.52	J/mol×K	1331.56	Joback Calculated Property
Cp,gas	1629.79	J/mol×K	1377.70	Joback Calculated Property

Similar Compounds

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

Sources

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

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