Chemical Properties of D-alanine, n-(2,4-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)27-22-21-26(31)24-28(27)32/h21-22,24-25H,3-20,23H2,1-2H3,(H,33,34)

InChI Key

FKTOCJQWSMNQOB-UHFFFAOYSA-N

Formula

C30H49F2NO3

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)cc1F

Molecular Weight¹

509.72

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	78.84	kJ/mol	Joback Calculated Property
log10WS	-8.83		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	[3499.00; 3499.00]
Inp	3499.00		NIST
Inp	3499.00		NIST
Tboil	696.06	K	Relay (1.0) Calculated Property
Tfus	370.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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-(2,4-difluorobenzoyl)-, 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.