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

Fumaric acid, 4-bromophenyl hex-4-yn-3-yl ester

InChI
InChI=1S/C16H15BrO4/c1-3-5-13(4-2)20-15(18)10-11-16(19)21-14-8-6-12(17)7-9-14/h6-11,13H,4H2,1-2H3/b11-10+
InChI Key
QBCNXANJJMVLJA-ZHACJKMWSA-N
Formula
C16H15BrO4
SMILES
CC#CC(CC)OC(=O)C=CC(=O)Oc1ccc(Br)cc1
Molecular Weight1
351.19
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Physical Properties

Property Value Unit Source
ΔfusH° 44.67 kJ/mol Joback Calculated Property
IE 8.72 eV Relay (1.0) Calculated Property
logPoct/wat 3.256 Crippen Calculated Property
McVol 232.020 ml/mol McGowan Calculated Property
Inp [2331.00; 2331.00]   Show Hide
Inp 2331.00 NIST
Inp 2331.00 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, 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 [305.64; 657.34] 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 A2.94410e+01
Coefficient B1.19014e+00
Coefficient C-6.87820e-04
Coefficient D1.25580e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 305.64 J/mol×K 273.00 Calculated Property
Cp,gas 369.96 J/mol×K 353.78 Calculated Property
Cp,gas 427.04 J/mol×K 434.56 Calculated Property
Cp,gas 477.28 J/mol×K 515.33 Calculated Property
Cp,gas 521.08 J/mol×K 596.11 Calculated Property
Cp,gas 558.84 J/mol×K 676.89 Calculated Property
Cp,gas 590.94 J/mol×K 757.67 Calculated Property
Cp,gas 617.80 J/mol×K 838.44 Calculated Property
Cp,gas 639.80 J/mol×K 919.22 Calculated Property
Cp,gas 657.34 J/mol×K 1000.00 Calculated Property

Similar Compounds

Fumaric acid, naphth-2-yl hex-4-yn-3-yl ester. Fumaric acid, naphth-1-yl hex-4-yn-3-yl ester. Fumaric acid, 2,6-dimethoxyphenyl hex-4-yn-3-yl ester. Fumaric acid, 2,4-dichlorophenyl hex-4-yn-3-yl ester. Fumaric acid, 2,5-dichlorophenyl hex-4-yn-3-yl ester. Fumaric acid, 4-bromophenyl 3-methylbut-2-yl ester. Fumaric acid, 4-bromophenyl 2-methylpent-3-yl ester. Fumaric acid, 4-bromophenyl hept-2-yl ester. Fumaric acid, 2,4,6-trichlorophenyl hex-4-yn-3-yl ester. Succinic acid, hex-4-yn-3-yl 4-bromophenyl ester. Glutaric acid, hex-4-yn-3-yl 4-bromophenyl ester. Fumaric acid, naphth-2-yl 2-methylpent-3-yl ester. Fumaric acid, naphth-2-yl 3-methylbut-2-yl ester. Fumaric acid, 4-methoxyphenyl 2-methylpent-3-yl ester. Fumaric acid, 2-methoxyphenyl 2-methylpent-3-yl ester.

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

Sources

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