Chemical Properties of D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, tridecyl ester

InChI

InChI=1S/C24H37F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-17-30-24(29)19(3)27-23(28)21-20(25)16-15-18(2)22(21)26/h15-16,19H,4-14,17H2,1-3H3,(H,27,28)

InChI Key

VDJDYVZUNYWMEF-UHFFFAOYSA-N

Formula

C24H37F2NO3

SMILES

CCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

425.55

• 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).
• 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°	64.49	kJ/mol	Joback Calculated Property
log10WS	-7.05		Relay (1.0) Calculated Property
logPoct/wat	6.246		Crippen Calculated Property
McVol	347.790	ml/mol	McGowan Calculated Property
Inp	[2996.00; 2996.00]
Inp	2996.00		NIST
Inp	2996.00		NIST
Tboil	653.56	K	Relay (1.0) Calculated Property
Tfus	354.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[1156.33; 1234.33]	J/mol×K	[950.70; 1164.22]
Cp,gas	1156.33	J/mol×K	950.70	Joback Calculated Property
Cp,gas	1172.65	J/mol×K	986.29	Joback Calculated Property
Cp,gas	1187.57	J/mol×K	1021.87	Joback Calculated Property
Cp,gas	1201.16	J/mol×K	1057.46	Joback Calculated Property
Cp,gas	1213.44	J/mol×K	1093.05	Joback Calculated Property
Cp,gas	1224.48	J/mol×K	1128.63	Joback Calculated Property
Cp,gas	1234.33	J/mol×K	1164.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, tridecyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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