Chemical Properties of 4-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester

4-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester

InChI
InChI=1S/C16H19BrO2/c1-4-5-6-15(11-12(2)3)19-16(18)13-7-9-14(17)10-8-13/h7-10,12,15H,4,11H2,1-3H3
InChI Key
KOBPOANEYWMGMK-UHFFFAOYSA-N
Formula
C16H19BrO2
SMILES
CCC#CC(CC(C)C)OC(=O)c1ccc(Br)cc1
Molecular Weight1
323.23
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 36.58 kJ/mol Joback Calculated Property
IE 9.00 eV Relay (1.0) Calculated Property
logPoct/wat 4.434 Crippen Calculated Property
McVol 228.880 ml/mol McGowan Calculated Property
Inp [1967.00; 1967.00]   Show Hide
Inp 1967.00 NIST
Inp 1967.00 NIST
Tfus 302.89 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 [302.99; 680.35] 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 A1.65320e+01
Coefficient B1.23086e+00
Coefficient C-7.01820e-04
Coefficient D1.34780e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 302.99 J/mol×K 273.00 Calculated Property
Cp,gas 370.11 J/mol×K 353.78 Calculated Property
Cp,gas 429.94 J/mol×K 434.56 Calculated Property
Cp,gas 482.90 J/mol×K 515.33 Calculated Property
Cp,gas 529.42 J/mol×K 596.11 Calculated Property
Cp,gas 569.93 J/mol×K 676.89 Calculated Property
Cp,gas 604.85 J/mol×K 757.67 Calculated Property
Cp,gas 634.61 J/mol×K 838.44 Calculated Property
Cp,gas 659.63 J/mol×K 919.22 Calculated Property
Cp,gas 680.35 J/mol×K 1000.00 Calculated Property

Similar Compounds

3-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester. 4-Bromobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 4-Cyanobenzoic acid, 2-methyloct-5-yn-4-yl ester. 2-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, di(2-methyloct-5-yn-4-yl) ester. p-Toluic acid, 2-methyloct-5-yn-4-yl ester. 4-Fluorobenzoic acid, 2-methyloct-5-yn-4-yl ester. 4-(Trifluoromethyl)benzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, ethyl 2-methyloct-5-yn-4-yl ester. 4-Chlorobenzoic acid, 2-methyloct-5-yn-4-yl ester. 3-Bromobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 4-Nitrobenzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, 2-methyloct-5-yn-4-yl propyl ester. m-Toluic acid, 2-methyloct-5-yn-4-yl ester.

Find more compounds similar to 4-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester.

Sources

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.