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

Benzeneacetic acid, 4-nitro-, hex-4-yn-3-yl ester

InChI
InChI=1S/C14H15NO4/c1-3-5-13(4-2)19-14(16)10-11-6-8-12(9-7-11)15(17)18/h6-9,13H,4,10H2,1-2H3
InChI Key
CWTZQCPCVHRDLA-UHFFFAOYSA-N
Formula
C14H15NO4
SMILES
CC#CC(CC)OC(=O)Cc1ccc([N+](=O)[O-])cc1
Molecular Weight1
261.27
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Physical Properties

Property Value Unit Source
ΔfusH° 41.00 kJ/mol Joback Calculated Property
IE 9.03 eV Relay (1.0) Calculated Property
logPoct/wat 2.482 Crippen Calculated Property
McVol 200.620 ml/mol McGowan Calculated Property
Inp [2061.00; 2061.00]   Show Hide
Inp 2061.00 NIST
Inp 2061.00 NIST
Tboil 588.71 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 [274.06; 613.79] 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 A1.73320e+01
Coefficient B1.09610e+00
Coefficient C-5.96820e-04
Coefficient D9.71800e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 274.06 J/mol×K 273.00 Calculated Property
Cp,gas 334.71 J/mol×K 353.78 Calculated Property
Cp,gas 388.92 J/mol×K 434.56 Calculated Property
Cp,gas 436.99 J/mol×K 515.33 Calculated Property
Cp,gas 479.24 J/mol×K 596.11 Calculated Property
Cp,gas 515.96 J/mol×K 676.89 Calculated Property
Cp,gas 547.47 J/mol×K 757.67 Calculated Property
Cp,gas 574.07 J/mol×K 838.44 Calculated Property
Cp,gas 596.08 J/mol×K 919.22 Calculated Property
Cp,gas 613.79 J/mol×K 1000.00 Calculated Property

Similar Compounds

Benzeneacetic acid, 4-nitro-, 2-methyloct-5-yn-4-yl ester. Phenylacetic acid, hex-4-yn-3-yl ester. Benzeneacetic acid, 4-nitro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Benzeneacetic acid, 4-chloro-, hex-4-yn-3-yl ester. Benzeneacetic acid, 4-nitro-, but-3-yn-2-yl ester. Phenylacetic acid, 2-methyloct-5-yn-4-yl ester. Benzeneacetic acid, 4-chloro-, 2-methyloct-5-yn-4-yl ester. Hydratropic acid, hex-4-yn-3-yl ester. phenylacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. phenylacetic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Benzeneacetic acid, 4-nitro-, oct-3-en-2-yl ester. Benzeneacetic acid, 4-chloro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Succinic acid, 2-methylhex-3-yl 2-(3-nitrophenyl)ethyl ester. Hydratropic acid, 2-methyloct-5-yn-4-yl ester. Succinic acid, 2-methylhex-3-yl 2-nitrophenethyl ester.

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

Sources

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