Chemical Properties of «beta»-Alanine, N-(4-trifluoromethylbenzoyl)-, decyl ester

InChI

InChI=1S/C21H30F3NO3/c1-2-3-4-5-6-7-8-9-16-28-19(26)14-15-25-20(27)17-10-12-18(13-11-17)21(22,23)24/h10-13H,2-9,14-16H2,1H3,(H,25,27)

InChI Key

ODMUXELDHHUTSA-UHFFFAOYSA-N

Formula

C21H30F3NO3

SMILES

CCCCCCCCCCOC(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1

Molecular Weight¹

401.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• 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°	55.11	kJ/mol	Joback Calculated Property
ΔvapH°	111.33	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.14		Relay (1.0) Calculated Property
logPoct/wat	5.509		Crippen Calculated Property
McVol	307.290	ml/mol	McGowan Calculated Property
Pc	1179.28	kPa	Joback Calculated Property
Inp	[2614.00; 2614.00]
Inp	2614.00		NIST
Inp	2614.00		NIST
Tboil	658.82	K	Relay (1.0) Calculated Property
Tfus	356.86	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation 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	[989.91; 1066.37]	J/mol×K	[886.45; 1087.07]
Cp,gas	989.91	J/mol×K	886.45	Joback Calculated Property
Cp,gas	1005.08	J/mol×K	919.89	Joback Calculated Property
Cp,gas	1019.21	J/mol×K	953.32	Joback Calculated Property
Cp,gas	1032.34	J/mol×K	986.76	Joback Calculated Property
Cp,gas	1044.54	J/mol×K	1020.19	Joback Calculated Property
Cp,gas	1055.86	J/mol×K	1053.63	Joback Calculated Property
Cp,gas	1066.37	J/mol×K	1087.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-trifluoromethylbenzoyl)-, decyl ester.

Sources

• Cheméo Relay (1.0)
• 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.