Chemical Properties of «beta»-Alanine, N-(3-methylbenzoyl)-, isobutyl ester

InChI

InChI=1S/C15H21NO3/c1-11(2)10-19-14(17)7-8-16-15(18)13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,18)

InChI Key

FOUDYOJQINQPBV-UHFFFAOYSA-N

Formula

C15H21NO3

SMILES

Cc1cccc(C(=O)NCCC(=O)OCC(C)C)c1

Molecular Weight¹

263.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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, 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	[302.11; 706.18]	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			-4.77000e-01
Coefficient B			1.28976e+00
Coefficient C			-6.94860e-04
Coefficient D			1.11760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	302.11	J/mol×K	273.00	Calculated Property
Cp,gas	373.79	J/mol×K	353.78	Calculated Property
Cp,gas	437.95	J/mol×K	434.56	Calculated Property
Cp,gas	494.94	J/mol×K	515.33	Calculated Property
Cp,gas	545.12	J/mol×K	596.11	Calculated Property
Cp,gas	588.84	J/mol×K	676.89	Calculated Property
Cp,gas	626.45	J/mol×K	757.67	Calculated Property
Cp,gas	658.31	J/mol×K	838.44	Calculated Property
Cp,gas	684.77	J/mol×K	919.22	Calculated Property
Cp,gas	706.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-methylbenzoyl)-, isobutyl 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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