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

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

InChI
InChI=1S/C13H13BrO2/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
MSIMTXXJZSRXDM-UHFFFAOYSA-N
Formula
C13H13BrO2
SMILES
CC#CC(CC)OC(=O)c1ccccc1Br
Molecular Weight1
281.14
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Physical Properties

Property Value Unit Source
ΔfH°gas -109.90 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 32.33 kJ/mol Joback Calculated Property
ΔvapH° 82.23 kJ/mol Relay (1.0) Calculated Property
log10WS -4.52 Relay (1.0) Calculated Property
logPoct/wat 3.408 Crippen Calculated Property
McVol 186.610 ml/mol McGowan Calculated Property
Pc 2746.90 kPa Joback Calculated Property
Inp [1758.00; 1758.00]   Show Hide
Inp 1758.00 NIST
Inp 1758.00 NIST
Tboil 572.50 K Relay (1.0) Calculated Property
Tfus 306.38 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 [239.67; 525.04] 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 A2.09410e+01
Coefficient B9.39940e-01
Coefficient C-5.35420e-04
Coefficient D9.95800e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 239.67 J/mol×K 273.00 Calculated Property
Cp,gas 290.87 J/mol×K 353.78 Calculated Property
Cp,gas 336.46 J/mol×K 434.56 Calculated Property
Cp,gas 376.76 J/mol×K 515.33 Calculated Property
Cp,gas 412.08 J/mol×K 596.11 Calculated Property
Cp,gas 442.74 J/mol×K 676.89 Calculated Property
Cp,gas 469.05 J/mol×K 757.67 Calculated Property
Cp,gas 491.33 J/mol×K 838.44 Calculated Property
Cp,gas 509.89 J/mol×K 919.22 Calculated Property
Cp,gas 525.04 J/mol×K 1000.00 Calculated Property

Similar Compounds

3-Bromobenzoic acid, hex-4-yn-3-yl ester. 4-Bromobenzoic acid, hex-4-yn-3-yl ester. 4-Cyanobenzoic acid, hex-4-yn-3-yl ester. Isophthalic acid, di(hex-4-yn-3-yl) ester. 2-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, ethyl hex-4-yn-3-yl ester. 1-Naphthoic acid, hex-4-yn-3-yl ester. Isophthalic acid, hex-4-yn-3-yl propyl ester. 3-Fluorobenzoic acid, hex-4-yn-3-yl ester. p-Toluic acid, hex-4-yn-3-yl ester. p-Anisic acid, hex-4-yn-3-yl ester. 4-(Trifluoromethyl)benzoic acid, hex-4-yn-3-yl ester. 4-Fluorobenzoic acid, hex-4-yn-3-yl ester. Isophthalic acid, hex-4-yn-3-yl isobutyl ester. 4-Nitrobenzoic acid, hex-4-yn-3-yl ester.

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

Sources

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