Chemical Properties of D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, heptadecyl ester

InChI

InChI=1S/C28H43F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-27(35)22(2)33-26(34)23-19-24(28(30,31)32)21-25(29)20-23/h19-22H,3-18H2,1-2H3,(H,33,34)

InChI Key

QWGUZCURFYNUCJ-UHFFFAOYSA-N

Formula

C28H43F4NO3

SMILES

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

Molecular Weight¹

517.65

• 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°	72.41	kJ/mol	Joback Calculated Property
logPoct/wat	8.377		Crippen Calculated Property
McVol	407.690	ml/mol	McGowan Calculated Property
Inp	[3002.00; 3002.00]
Inp	3002.00		NIST
Inp	3002.00		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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1427.57; 1517.76]	J/mol×K	[1050.42; 1303.74]
Cp,gas	1427.57	J/mol×K	1050.42	Joback Calculated Property
Cp,gas	1446.20	J/mol×K	1092.64	Joback Calculated Property
Cp,gas	1463.18	J/mol×K	1134.86	Joback Calculated Property
Cp,gas	1478.69	J/mol×K	1177.08	Joback Calculated Property
Cp,gas	1492.85	J/mol×K	1219.30	Joback Calculated Property
Cp,gas	1505.83	J/mol×K	1261.52	Joback Calculated Property
Cp,gas	1517.76	J/mol×K	1303.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, heptadecyl 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.