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

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

InChI
InChI=1S/C18H24O2/c1-5-6-12-17(13-14(2)3)20-18(19)15(4)16-10-8-7-9-11-16/h7-11,14-15,17H,5,13H2,1-4H3
InChI Key
HXVNSFXUARBLNQ-UHFFFAOYSA-N
Formula
C18H24O2
SMILES
CCC#CC(CC(C)C)OC(=O)C(C)c1ccccc1
Molecular Weight1
272.39
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° 33.34 kJ/mol Joback Calculated Property
ΔvapH° 80.49 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 4.161 Crippen Calculated Property
McVol 239.560 ml/mol McGowan Calculated Property
Inp [1793.00; 1793.00]   Show Hide
Inp 1793.00 NIST
Inp 1793.00 NIST
Tboil 558.32 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, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 [328.57; 778.04] 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 A-9.45800e+00
Coefficient B1.44808e+00
Coefficient C-8.09460e-04
Coefficient D1.48880e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 328.57 J/mol×K 273.00 Calculated Property
Cp,gas 408.12 J/mol×K 353.78 Calculated Property
Cp,gas 479.17 J/mol×K 434.56 Calculated Property
Cp,gas 542.19 J/mol×K 515.33 Calculated Property
Cp,gas 597.66 J/mol×K 596.11 Calculated Property
Cp,gas 646.03 J/mol×K 676.89 Calculated Property
Cp,gas 687.78 J/mol×K 757.67 Calculated Property
Cp,gas 723.39 J/mol×K 838.44 Calculated Property
Cp,gas 753.32 J/mol×K 919.22 Calculated Property
Cp,gas 778.04 J/mol×K 1000.00 Calculated Property

Similar Compounds

Hydratropic acid, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Butyric acid, 2-phenyl-, 2-methyloct-5-yn-4-yl ester. Butyric acid, 2-phenyl-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Hydratropic acid, hex-4-yn-3-yl ester. Butyric acid, 2-phenyl-, 4-methyl-2-pentyl ester. Phenylacetic acid, 2-methyloct-5-yn-4-yl ester. Butyric acid, 2-phenyl-, hex-4-yn-3-yl ester. Butyric acid, 2-phenyl-, 2-methylpent-3-yl ester. Benzeneacetic acid, 4-chloro-, 2-methyloct-5-yn-4-yl ester. Butyric acid, 2-phenyl-, pent-2-yl ester. Butyric acid, 2-phenyl-, hept-2-yl ester. Butyric acid, 2-phenyl-, dec-2-yl ester. Butyric acid, 2-phenyl-, 2-ethylhexyl ester. phenylacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. Di-(2-ethylbutyl)-2,5-diphenyl adipate.

Find more compounds similar to Hydratropic 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.