Chemical Properties of D-alanine, n-(3-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester

InChI

InChI=1S/C24H35F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-32-23(31)18(2)29-22(30)19-15-20(24(26,27)28)17-21(25)16-19/h15-18H,3-14H2,1-2H3,(H,29,30)

InChI Key

ZTEXQXRPDVHXAN-UHFFFAOYSA-N

Formula

C24H35F4NO3

SMILES

CCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

461.54

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	63.63	kJ/mol	Joback Calculated Property
logPoct/wat	6.817		Crippen Calculated Property
McVol	351.330	ml/mol	McGowan Calculated Property
Inp	[2632.00; 2632.00]
Inp	2632.00		NIST
Inp	2632.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[526.92; 1197.21]	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			5.53200e+00
Coefficient B			2.25824e+00
Coefficient C			-1.35482e-03
Coefficient D			2.88260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	526.92	J/mol×K	273.00	Calculated Property
Cp,gas	647.64	J/mol×K	353.78	Calculated Property
Cp,gas	754.68	J/mol×K	434.56	Calculated Property
Cp,gas	848.93	J/mol×K	515.33	Calculated Property
Cp,gas	931.32	J/mol×K	596.11	Calculated Property
Cp,gas	1002.76	J/mol×K	676.89	Calculated Property
Cp,gas	1064.16	J/mol×K	757.67	Calculated Property
Cp,gas	1116.42	J/mol×K	838.44	Calculated Property
Cp,gas	1160.47	J/mol×K	919.22	Calculated Property
Cp,gas	1197.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-alanine, n-(3-fluoro-5-trifluoromethylbenzoyl)-, 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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