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

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

InChI
InChI=1S/C14H13NO2/c1-3-5-13(4-2)17-14(16)12-8-6-11(10-15)7-9-12/h6-9,13H,4H2,1-2H3
InChI Key
GTIHYBGVDHCOHP-UHFFFAOYSA-N
Formula
C14H13NO2
SMILES
CC#CC(CC)OC(=O)c1ccc(C#N)cc1
Molecular Weight1
227.26
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Physical Properties

Property Value Unit Source
ΔfusH° 31.14 kJ/mol Joback Calculated Property
IE 9.60 eV Relay (1.0) Calculated Property
logPoct/wat 2.517 Crippen Calculated Property
McVol 184.580 ml/mol McGowan Calculated Property
Inp [1754.00; 1754.00]   Show Hide
Inp 1754.00 NIST
Inp 1754.00 NIST
Tboil 582.91 K Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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 [248.27; 544.04] 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 A2.88410e+01
Coefficient B9.31540e-01
Coefficient C-4.87420e-04
Coefficient D7.10800e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 248.27 J/mol×K 273.00 Calculated Property
Cp,gas 300.54 J/mol×K 353.78 Calculated Property
Cp,gas 347.44 J/mol×K 434.56 Calculated Property
Cp,gas 389.18 J/mol×K 515.33 Calculated Property
Cp,gas 426.00 J/mol×K 596.11 Calculated Property
Cp,gas 458.11 J/mol×K 676.89 Calculated Property
Cp,gas 485.75 J/mol×K 757.67 Calculated Property
Cp,gas 509.13 J/mol×K 838.44 Calculated Property
Cp,gas 528.49 J/mol×K 919.22 Calculated Property
Cp,gas 544.04 J/mol×K 1000.00 Calculated Property

Similar Compounds

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

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

Sources

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