Chemical Properties of 4-(Trifluoromethyl)benzoic acid, but-3-yn-2-yl ester

4-(Trifluoromethyl)benzoic acid, but-3-yn-2-yl ester

InChI
InChI=1S/C12H9F3O2/c1-3-8(2)17-11(16)9-4-6-10(7-5-9)12(13,14)15/h1,4-8H,2H3
InChI Key
BAVOMQHSSVKTEP-UHFFFAOYSA-N
Formula
C12H9F3O2
SMILES
C#CC(C)OC(=O)c1ccc(C(F)(F)F)cc1
Molecular Weight1
242.19
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° 26.14 kJ/mol Joback Calculated Property
logPoct/wat 2.884 Crippen Calculated Property
McVol 160.330 ml/mol McGowan Calculated Property
Inp [1250.00; 1250.00]   Show Hide
Inp 1250.00 NIST
Inp 1250.00 NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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 [233.32; 490.50] 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 A3.68000e+00
Coefficient B1.02382e+00
Coefficient C-7.18690e-04
Coefficient D1.81690e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 233.32 J/mol×K 273.00 Calculated Property
Cp,gas 283.98 J/mol×K 353.78 Calculated Property
Cp,gas 327.78 J/mol×K 434.56 Calculated Property
Cp,gas 365.29 J/mol×K 515.33 Calculated Property
Cp,gas 397.09 J/mol×K 596.11 Calculated Property
Cp,gas 423.75 J/mol×K 676.89 Calculated Property
Cp,gas 445.85 J/mol×K 757.67 Calculated Property
Cp,gas 463.96 J/mol×K 838.44 Calculated Property
Cp,gas 478.65 J/mol×K 919.22 Calculated Property
Cp,gas 490.50 J/mol×K 1000.00 Calculated Property

Similar Compounds

3-Trifluoromethylbenzoic acid, but-3-yn-2-yl ester. p-Toluic acid, but-3-yn-2-yl ester. 4-Fluorobenzoic acid, but-3-yn-2-yl ester. 4-Bromobenzoic acid, but-3-yn-2-yl ester. Isophthalic acid, di(but-3-yn-2-yl) ester. Ethyl 4-(trifluoromethyl)benzoate. 4-Chlorobenzoic acid, but-3-yn-2-yl ester. 4-(Trifluoromethyl)benzoic acid, hex-4-yn-3-yl ester. 3-Bromobenzoic acid, but-3-yn-2-yl ester. 3-Fluorobenzoic acid, but-3-yn-2-yl ester. 4-Nitrobenzoic acid, but-3-yn-2-yl ester. m-Toluic acid, but-3-yn-2-yl ester. 2-Fluorobenzoic acid, but-3-yn-2-yl ester. 3-Fluoro-4-trifluoromethylbenzoic acid, isopropyl ester. 4-Ethylbenzoic acid, but-3-yn-2-yl ester.

Find more compounds similar to 4-(Trifluoromethyl)benzoic acid, but-3-yn-2-yl 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.