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

InChI

InChI=1S/C25H39F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-31-25(30)20(3)28-24(29)22-21(26)17-16-19(2)23(22)27/h16-17,20H,4-15,18H2,1-3H3,(H,28,29)

InChI Key

DVUCLMCSYZFBOY-UHFFFAOYSA-N

Formula

C25H39F2NO3

SMILES

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

Molecular Weight¹

439.58

• 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°	67.08	kJ/mol	Joback Calculated Property
log10WS	-7.32		Relay (1.0) Calculated Property
logPoct/wat	6.636		Crippen Calculated Property
McVol	361.880	ml/mol	McGowan Calculated Property
Inp	[3097.00; 3097.00]
Inp	3097.00		NIST
Inp	3097.00		NIST
Tboil	660.36	K	Relay (1.0) Calculated Property
Tfus	356.04	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	[1217.98; 1296.79]	J/mol×K	[973.58; 1193.56]
Cp,gas	1217.98	J/mol×K	973.58	Joback Calculated Property
Cp,gas	1234.66	J/mol×K	1010.24	Joback Calculated Property
Cp,gas	1249.84	J/mol×K	1046.91	Joback Calculated Property
Cp,gas	1263.59	J/mol×K	1083.57	Joback Calculated Property
Cp,gas	1275.96	J/mol×K	1120.23	Joback Calculated Property
Cp,gas	1287.01	J/mol×K	1156.89	Joback Calculated Property
Cp,gas	1296.79	J/mol×K	1193.56	Joback Calculated Property

Similar Compounds

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