Chemical Properties of D-Alanine, N-(4-ethylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C18H27NO3/c1-5-15-8-10-16(11-9-15)17(20)19-14(4)18(21)22-12-6-7-13(2)3/h8-11,13-14H,5-7,12H2,1-4H3,(H,19,20)

InChI Key

UFTBUEAUQACHEZ-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

CCc1ccc(C(=O)NC(C)C(=O)OCCCC(C)C)cc1

Molecular Weight¹

305.41

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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 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	[785.86; 864.26]	J/mol×K	[804.48; 1009.37]
Cp,gas	785.86	J/mol×K	804.48	Joback Calculated Property
Cp,gas	801.67	J/mol×K	838.63	Joback Calculated Property
Cp,gas	816.34	J/mol×K	872.78	Joback Calculated Property
Cp,gas	829.90	J/mol×K	906.93	Joback Calculated Property
Cp,gas	842.38	J/mol×K	941.08	Joback Calculated Property
Cp,gas	853.82	J/mol×K	975.22	Joback Calculated Property
Cp,gas	864.26	J/mol×K	1009.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(4-ethylbenzoyl)-, isohexyl 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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