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

• 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°	80.42	kJ/mol	Joback 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	693.25	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
Tfus	350.82	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[639.27; 1491.15]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.23690e+01
Coefficient B			2.67884e+00
Coefficient C			-1.47662e-03
Coefficient D			2.76560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	639.27	J/mol×K	273.00	Calculated Property
Cp,gas	787.52	J/mol×K	353.78	Calculated Property
Cp,gas	920.33	J/mol×K	434.56	Calculated Property
Cp,gas	1038.57	J/mol×K	515.33	Calculated Property
Cp,gas	1143.12	J/mol×K	596.11	Calculated Property
Cp,gas	1234.86	J/mol×K	676.89	Calculated Property
Cp,gas	1314.66	J/mol×K	757.67	Calculated Property
Cp,gas	1383.39	J/mol×K	838.44	Calculated Property
Cp,gas	1441.93	J/mol×K	919.22	Calculated Property
Cp,gas	1491.15	J/mol×K	1000.00	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

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.
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