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

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

InChI
InChI=1S/C13H13ClO2/c1-3-7-10(4-2)16-13(15)11-8-5-6-9-12(11)14/h5-6,8-10H,4H2,1-2H3
InChI Key
KNDBMTMCFPSMSH-UHFFFAOYSA-N
Formula
C13H13ClO2
SMILES
CC#CC(CC)OC(=O)c1ccccc1Cl
Molecular Weight1
236.69
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Physical Properties

Property Value Unit Source
ΔfH°gas -155.21 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 31.24 kJ/mol Joback Calculated Property
ΔvapH° 79.63 kJ/mol Relay (1.0) Calculated Property
log10WS -4.17 Relay (1.0) Calculated Property
logPoct/wat 3.299 Crippen Calculated Property
McVol 181.350 ml/mol McGowan Calculated Property
Pc 2465.36 kPa Joback Calculated Property
Inp [1684.00; 1684.00]   Show Hide
Inp 1684.00 NIST
Inp 1684.00 NIST
Tboil 551.56 K Relay (1.0) Calculated Property
Tfus 295.73 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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 [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

4-Chlorobenzoic acid, hex-4-yn-3-yl ester. 2-Chlorobenzoic acid, 2-methyloct-5-yn-4-yl ester. Benzoic acid, 2-chloro, 1-methylpropyl ester. 3-Fluorobenzoic acid, hex-4-yn-3-yl ester. Isophthalic acid, di(hex-4-yn-3-yl) ester. 2-Chlorobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 4-Cyanobenzoic acid, hex-4-yn-3-yl ester. Isophthalic acid, ethyl hex-4-yn-3-yl ester. 4-Fluorobenzoic acid, hex-4-yn-3-yl ester. 1-Naphthoic acid, hex-4-yn-3-yl ester. Isophthalic acid, hex-4-yn-3-yl propyl ester. m-Anisic acid, hex-4-yn-3-yl ester. 3-Bromobenzoic acid, hex-4-yn-3-yl ester. 2-Chlorobenzoic acid, 2-pentyl ester. 2-chlorobenzoic acid, cyclobutyl ester.

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

Sources

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