Chemical Properties of 2-Trifluoromethylbenzoic acid, hex-4-yn-3-yl ester

2-Trifluoromethylbenzoic acid, hex-4-yn-3-yl ester

InChI
InChI=1S/C14H13F3O2/c1-3-7-10(4-2)19-13(18)11-8-5-6-9-12(11)14(15,16)17/h5-6,8-10H,4H2,1-2H3
InChI Key
VTPKBXHSYNVGMH-UHFFFAOYSA-N
Formula
C14H13F3O2
SMILES
CC#CC(CC)OC(=O)c1ccccc1C(F)(F)F
Molecular Weight1
270.25
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Physical Properties

Property Value Unit Source
ΔfusH° 31.46 kJ/mol Joback Calculated Property
log10WS -4.09 Relay (1.0) Calculated Property
logPoct/wat 3.664 Crippen Calculated Property
McVol 188.510 ml/mol McGowan Calculated Property
Inp [1516.00; 1516.00]   Show Hide
Inp 1516.00 NIST
Inp 1516.00 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 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 [270.03; 590.24] 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 A5.64100e+00
Coefficient B1.15794e+00
Coefficient C-7.39420e-04
Coefficient D1.66080e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 270.03 J/mol×K 273.00 Calculated Property
Cp,gas 330.10 J/mol×K 353.78 Calculated Property
Cp,gas 382.83 J/mol×K 434.56 Calculated Property
Cp,gas 428.73 J/mol×K 515.33 Calculated Property
Cp,gas 468.33 J/mol×K 596.11 Calculated Property
Cp,gas 502.16 J/mol×K 676.89 Calculated Property
Cp,gas 530.74 J/mol×K 757.67 Calculated Property
Cp,gas 554.60 J/mol×K 838.44 Calculated Property
Cp,gas 574.25 J/mol×K 919.22 Calculated Property
Cp,gas 590.24 J/mol×K 1000.00 Calculated Property

Similar Compounds

3-Trifluoromethylbenzoic acid, hex-4-yn-3-yl ester. 2-Trifluoromethylbenzoic acid, 2-methyloct-5-yn-4-yl ester. o-Toluic acid, hex-4-yn-3-yl ester. 4-(Trifluoromethyl)benzoic acid, hex-4-yn-3-yl ester. 2-Trifluoromethylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 2-Trifluoromethylbenzoic acid, 3-methylbut-2-yl ester. 2-Trifluoromethylbenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Isophthalic acid, di(hex-4-yn-3-yl) ester. Isophthalic acid, hex-4-yn-3-yl isobutyl ester. Isophthalic acid, ethyl hex-4-yn-3-yl ester. 2,5-Di(trifluoromethyl)benzoic acid, 2-pentyl ester. m-Toluic acid, hex-4-yn-3-yl ester. Isophthalic acid, hex-4-yn-3-yl propyl ester. 2,5-Di(trifluoromethyl)benzoic acid, 3-hexadecyl ester. 2,5-Di(trifluoromethyl)benzoic acid, 3-tridecyl ester.

Find more compounds similar to 2-Trifluoromethylbenzoic acid, hex-4-yn-3-yl ester.

Sources

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