Chemical Properties of D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, eicosyl ester

InChI

InChI=1S/C31H49F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39-30(38)25(2)36-29(37)26-22-21-23-27(28(26)32)31(33,34)35/h21-23,25H,3-20,24H2,1-2H3,(H,36,37)

InChI Key

YEDDXGBOBYUCLD-UHFFFAOYSA-N

Formula

C31H49F4NO3

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

559.72

• 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	1.3555		Relay (1.0) Calculated Property
ΔfG°	-749.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1692.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	80.18	kJ/mol	Joback Calculated Property
ΔvapH°	141.81	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	Relay (1.0) Calculated Property
log10WS	-9.12		Relay (1.0) Calculated Property
logPoct/wat	9.548		Crippen Calculated Property
McVol	449.960	ml/mol	McGowan Calculated Property
Pc	649.44	kPa	Joback Calculated Property
Inp	[3468.00; 3468.00]
Inp	3468.00		NIST
Inp	3468.00		NIST
Tboil	709.98	K	Relay (1.0) Calculated Property
Tc	920.86	K	Relay (1.0) Calculated Property
Tfus	367.95	K	Relay (1.0) Calculated Property
Vc	1.672	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1618.87; 1720.42]	J/mol×K	[1119.06; 1415.58]
Cp,gas	1618.87	J/mol×K	1119.06	Joback Calculated Property
Cp,gas	1640.06	J/mol×K	1168.48	Joback Calculated Property
Cp,gas	1659.20	J/mol×K	1217.90	Joback Calculated Property
Cp,gas	1676.53	J/mol×K	1267.32	Joback Calculated Property
Cp,gas	1692.34	J/mol×K	1316.74	Joback Calculated Property
Cp,gas	1706.88	J/mol×K	1366.16	Joback Calculated Property
Cp,gas	1720.42	J/mol×K	1415.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, eicosyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.