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

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

InChI
InChI=1S/C17H22O2/c1-4-5-11-16(12-14(2)3)19-17(18)13-15-9-7-6-8-10-15/h6-10,14,16H,4,12-13H2,1-3H3
InChI Key
OPDLFTTWEXFJKN-UHFFFAOYSA-N
Formula
C17H22O2
SMILES
CCC#CC(CC(C)C)OC(=O)Cc1ccccc1
Molecular Weight1
258.36
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° 34.27 kJ/mol Joback Calculated Property
ΔvapH° 81.87 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 3.600 Crippen Calculated Property
McVol 225.470 ml/mol McGowan Calculated Property
Inp [1780.40; 1780.40]   Show Hide
Inp 1780.40 NIST
Inp 1780.40 NIST
Tboil 561.48 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 [307.67; 725.91] 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-6.86700e+00
Coefficient B1.34716e+00
Coefficient C-7.51860e-04
Coefficient D1.37480e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 307.67 J/mol×K 273.00 Calculated Property
Cp,gas 381.71 J/mol×K 353.78 Calculated Property
Cp,gas 447.85 J/mol×K 434.56 Calculated Property
Cp,gas 506.51 J/mol×K 515.33 Calculated Property
Cp,gas 558.14 J/mol×K 596.11 Calculated Property
Cp,gas 603.16 J/mol×K 676.89 Calculated Property
Cp,gas 642.02 J/mol×K 757.67 Calculated Property
Cp,gas 675.14 J/mol×K 838.44 Calculated Property
Cp,gas 702.96 J/mol×K 919.22 Calculated Property
Cp,gas 725.91 J/mol×K 1000.00 Calculated Property

Similar Compounds

Benzeneacetic acid, 4-chloro-, 2-methyloct-5-yn-4-yl ester. phenylacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. Benzeneacetic acid, 4-nitro-, 2-methyloct-5-yn-4-yl ester. Benzeneacetic acid, 4-chloro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Hydratropic acid, 2-methyloct-5-yn-4-yl ester. phenylacetic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Benzeneacetic acid, 4-nitro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Hydratropic acid, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Butyric acid, 2-phenyl-, 2-methyloct-5-yn-4-yl ester. Phenylacetic acid, hex-4-yn-3-yl ester. 3-Phenylpropionic acid, 2-methyloct-5-yn-4-yl ester. Butyric acid, 4-phenyl-, 2-methyloct-5-yn-4-yl ester. Butyric acid, 2-phenyl-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. 2-Thiopheneacetic acid, 2-methyloct-5-yn-4-yl ester. 4-Ethylbenzoic acid, 2-methyloct-5-yn-4-yl ester.

Find more compounds similar to Phenylacetic 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.