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

4-Chlorobenzoic acid, hex-4-yn-3-yl ester

InChI
InChI=1S/C13H13ClO2/c1-3-5-12(4-2)16-13(15)10-6-8-11(14)9-7-10/h6-9,12H,4H2,1-2H3
InChI Key
AZSLZDAEKLKXKB-UHFFFAOYSA-N
Formula
C13H13ClO2
SMILES
CC#CC(CC)OC(=O)c1ccc(Cl)cc1
Molecular Weight1
236.70
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Physical Properties

Property Value Unit Source
ΔfH°gas -158.56 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 31.24 kJ/mol Joback Calculated Property
ΔvapH° 83.54 kJ/mol Relay (1.0) Calculated Property
IE 9.13 eV Relay (1.0) Calculated Property
logPoct/wat 3.299 Crippen Calculated Property
McVol 181.350 ml/mol McGowan Calculated Property
Inp 1679.00 NIST
Tboil 560.50 K Relay (1.0) Calculated Property
Tfus 314.46 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 [239.08; 524.24] 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 A2.56410e+01
Coefficient B9.08540e-01
Coefficient C-4.84420e-04
Coefficient D7.44800e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 239.08 J/mol×K 273.00 Calculated Property
Cp,gas 289.73 J/mol×K 353.78 Calculated Property
Cp,gas 335.09 J/mol×K 434.56 Calculated Property
Cp,gas 375.39 J/mol×K 515.33 Calculated Property
Cp,gas 410.87 J/mol×K 596.11 Calculated Property
Cp,gas 441.77 J/mol×K 676.89 Calculated Property
Cp,gas 468.32 J/mol×K 757.67 Calculated Property
Cp,gas 490.76 J/mol×K 838.44 Calculated Property
Cp,gas 509.32 J/mol×K 919.22 Calculated Property
Cp,gas 524.24 J/mol×K 1000.00 Calculated Property

Similar Compounds

2-Chlorobenzoic acid, hex-4-yn-3-yl ester. 4-Fluorobenzoic acid, hex-4-yn-3-yl ester. 4-Cyanobenzoic acid, hex-4-yn-3-yl ester. 4-Bromobenzoic acid, hex-4-yn-3-yl ester. Isophthalic acid, di(hex-4-yn-3-yl) ester. Isophthalic acid, hex-4-yn-3-yl propyl ester. Isophthalic acid, ethyl hex-4-yn-3-yl ester. p-Toluic acid, hex-4-yn-3-yl ester. 4-(Trifluoromethyl)benzoic acid, hex-4-yn-3-yl ester. p-Anisic acid, hex-4-yn-3-yl ester. 3-Fluorobenzoic acid, hex-4-yn-3-yl ester. 3-Bromobenzoic acid, hex-4-yn-3-yl ester. Isophthalic acid, hex-4-yn-3-yl isobutyl ester. 1-Naphthoic acid, hex-4-yn-3-yl ester. 4-Nitrobenzoic acid, hex-4-yn-3-yl ester.

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

Sources

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