Chemical Properties of «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, ethyl ester

InChI

InChI=1S/C13H14F3NO3/c1-2-20-11(18)6-7-17-12(19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3,(H,17,19)

InChI Key

NIJZVCCXQUNHIU-UHFFFAOYSA-N

Formula

C13H14F3NO3

SMILES

CCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

289.25

• 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

Property	Value	Unit	Source
ΔfusH°	35.97	kJ/mol	Joback Calculated Property
logPoct/wat	2.388		Crippen Calculated Property
McVol	194.570	ml/mol	McGowan Calculated Property
Inp	[1832.00; 1832.00]
Inp	1832.00		NIST
Inp	1832.00		NIST
Tboil	581.71	K	Relay (1.0) Calculated Property
Tfus	338.04	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[283.14; 625.14]	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			-3.17700e+00
Coefficient B			1.25502e+00
Coefficient C			-8.03860e-04
Coefficient D			1.77160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	283.14	J/mol×K	273.00	Calculated Property
Cp,gas	348.06	J/mol×K	353.78	Calculated Property
Cp,gas	404.94	J/mol×K	434.56	Calculated Property
Cp,gas	454.34	J/mol×K	515.33	Calculated Property
Cp,gas	496.83	J/mol×K	596.11	Calculated Property
Cp,gas	532.96	J/mol×K	676.89	Calculated Property
Cp,gas	563.30	J/mol×K	757.67	Calculated Property
Cp,gas	588.40	J/mol×K	838.44	Calculated Property
Cp,gas	608.83	J/mol×K	919.22	Calculated Property
Cp,gas	625.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, ethyl 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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