Chemical Properties of 3-Trifluoromethylbenzoic acid, 2,2,2-trichloroethyl ester

3-Trifluoromethylbenzoic acid, 2,2,2-trichloroethyl ester

InChI
InChI=1S/C10H6Cl3F3O2/c11-9(12,13)5-18-8(17)6-2-1-3-7(4-6)10(14,15)16/h1-4H,5H2
InChI Key
JCHPKZAJAAOACB-UHFFFAOYSA-N
Formula
C10H6Cl3F3O2
SMILES
O=C(OCC(Cl)(Cl)Cl)c1cccc(C(F)(F)F)c1
Molecular Weight1
321.51
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° 26.68 kJ/mol Joback Calculated Property
IE 10.22 eV Relay (1.0) Calculated Property
logPoct/wat 4.232 Crippen Calculated Property
McVol 177.470 ml/mol McGowan Calculated Property
Inp [1539.00; 1539.00]   Show Hide
Inp 1539.00 NIST
Inp 1539.00 NIST
Tboil 538.90 K Relay (1.0) Calculated Property
Tfus 379.54 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, 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 [241.14; 470.74] 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 A7.60100e+00
Coefficient B1.06800e+00
Coefficient C-8.43760e-04
Coefficient D2.38900e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 241.14 J/mol×K 273.00 Calculated Property
Cp,gas 290.41 J/mol×K 353.78 Calculated Property
Cp,gas 331.98 J/mol×K 434.56 Calculated Property
Cp,gas 366.60 J/mol×K 515.33 Calculated Property
Cp,gas 395.02 J/mol×K 596.11 Calculated Property
Cp,gas 418.02 J/mol×K 676.89 Calculated Property
Cp,gas 436.33 J/mol×K 757.67 Calculated Property
Cp,gas 450.72 J/mol×K 838.44 Calculated Property
Cp,gas 461.94 J/mol×K 919.22 Calculated Property
Cp,gas 470.74 J/mol×K 1000.00 Calculated Property

Similar Compounds

Ethyl-3-trifluoromethyl benzoate. Methyl 3-trifluoromethylbenzoate. 2-Trifluoromethylbenzoic acid, 2,2,2-trichloroethyl ester. 3-Trifluoromethylbenzoic acid, 3-chloroprop-2-enyl ester. 3-Trifluoromethylbenzoic acid, 3-methylbut-2-enyl ester. 3-Trifluoromethylbenzoic acid, pent-2-en-4-ynyl ester. 3-Trifluoromethylbenzoic acid, but-3-yn-2-yl ester. Benzoic acid, 3-methyl-, 2,2,2-trichloroethyl ester. 4-Fluoro-3-trifluoromethylbenzoic acid, ethyl ester. Ethanol, 2,2,2-trichloro-, benzoate. 2,5-Di(trifluoromethyl)benzoic acid, 2-chloroethyl ester. 2-Fluoro-5-trifluoromethylbenzoic acid, ethyl ester. 2,5-Di(trifluoromethyl)benzoic acid, ethyl ester. 3-Fluoro-4-trifluoromethylbenzoic acid, 2,2,2-trichloroethyl ester. Isophthalic acid, di(2-chloroethyl) ester.

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 2,2,2-trichloroethyl 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.