Chemical Properties of «beta»-Alanine, N-(4-butylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C20H31NO3/c1-4-5-8-17-9-11-18(12-10-17)20(23)21-14-13-19(22)24-15-6-7-16(2)3/h9-12,16H,4-8,13-15H2,1-3H3,(H,21,23)

InChI Key

REGBGZOAQLTASJ-UHFFFAOYSA-N

Formula

C20H31NO3

SMILES

CCCCc1ccc(C(=O)NCCC(=O)OCCCC(C)C)cc1

Molecular Weight¹

333.46

• 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.
• 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

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, 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	[901.98; 981.24]	J/mol×K	[850.68; 1053.26]
Cp,gas	901.98	J/mol×K	850.68	Joback Calculated Property
Cp,gas	917.98	J/mol×K	884.44	Joback Calculated Property
Cp,gas	932.81	J/mol×K	918.21	Joback Calculated Property
Cp,gas	946.51	J/mol×K	951.97	Joback Calculated Property
Cp,gas	959.12	J/mol×K	985.73	Joback Calculated Property
Cp,gas	970.69	J/mol×K	1019.49	Joback Calculated Property
Cp,gas	981.24	J/mol×K	1053.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-butylbenzoyl)-, 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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