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

«beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, isohexyl ester

InChI
InChI=1S/C17H22F3NO3/c1-12(2)5-4-10-24-15(22)8-9-21-16(23)13-6-3-7-14(11-13)17(18,19)20/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,21,23)
InChI Key
BTJASVJUORKKEC-UHFFFAOYSA-N
Formula
C17H22F3NO3
SMILES
CC(C)CCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
Molecular Weight1
345.36
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 42.81 kJ/mol Joback Calculated Property
logPoct/wat 3.805 Crippen Calculated Property
McVol 250.930 ml/mol McGowan Calculated Property
Inp 2174.00 NIST
Tboil 623.81 K Relay (1.0) Calculated Property

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, 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 [367.68; 832.05] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-8.49500e+00
Coefficient B1.64094e+00
Coefficient C-1.02466e-03
Coefficient D2.24260e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 367.68 J/mol×K 273.00 Calculated Property
Cp,gas 453.72 J/mol×K 353.78 Calculated Property
Cp,gas 529.49 J/mol×K 434.56 Calculated Property
Cp,gas 595.71 J/mol×K 515.33 Calculated Property
Cp,gas 653.08 J/mol×K 596.11 Calculated Property
Cp,gas 702.31 J/mol×K 676.89 Calculated Property
Cp,gas 744.12 J/mol×K 757.67 Calculated Property
Cp,gas 779.20 J/mol×K 838.44 Calculated Property
Cp,gas 808.27 J/mol×K 919.22 Calculated Property
Cp,gas 832.05 J/mol×K 1000.00 Calculated Property

Similar Compounds

«beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, hexyl ester. «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, pentyl ester. «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, undecyl ester. .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, tetradecyl ester. «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, decyl ester. .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, pentadecyl ester. «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, octyl ester. .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, hexadecyl ester. .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, dodecyl ester. .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, heptyl ester. «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, nonyl ester. «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, butyl ester. «beta»-Alanine, N-(3-methylbenzoyl)-, isohexyl ester. «beta»-Alanine, N-(3-methylbenzoyl)-, hexyl ester. «beta»-Alanine, N-(2-methylbenzoyl)-, isohexyl ester.

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

Sources

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.
These property values are available through the Cheméo API. A free account gives you an access key.