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

Butyric acid, 4-phenyl-, 2-methyloct-5-yn-4-yl ester

InChI
InChI=1S/C19H26O2/c1-4-5-13-18(15-16(2)3)21-19(20)14-9-12-17-10-7-6-8-11-17/h6-8,10-11,16,18H,4,9,12,14-15H2,1-3H3
InChI Key
RBVDGQJDPPXOLD-UHFFFAOYSA-N
Formula
C19H26O2
SMILES
CCC#CC(CC(C)C)OC(=O)CCCc1ccccc1
Molecular Weight1
286.41
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° 39.45 kJ/mol Joback Calculated Property
IE 8.67 eV Relay (1.0) Calculated Property
log10WS -4.95 Relay (1.0) Calculated Property
logPoct/wat 4.381 Crippen Calculated Property
McVol 253.650 ml/mol McGowan Calculated Property
Pc 1562.28 kPa Joback Calculated Property
Inp [2026.00; 2026.00]   Show Hide
Inp 2026.00 NIST
Inp 2026.00 NIST
Tboil 587.72 K Relay (1.0) Calculated Property
Tfus 268.70 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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 [350.10; 829.10] 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-8.68500e+00
Coefficient B1.53716e+00
Coefficient C-8.60660e-04
Coefficient D1.61280e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 350.10 J/mol×K 273.00 Calculated Property
Cp,gas 434.55 J/mol×K 353.78 Calculated Property
Cp,gas 510.01 J/mol×K 434.56 Calculated Property
Cp,gas 576.97 J/mol×K 515.33 Calculated Property
Cp,gas 635.96 J/mol×K 596.11 Calculated Property
Cp,gas 687.48 J/mol×K 676.89 Calculated Property
Cp,gas 732.05 J/mol×K 757.67 Calculated Property
Cp,gas 770.16 J/mol×K 838.44 Calculated Property
Cp,gas 802.34 J/mol×K 919.22 Calculated Property
Cp,gas 829.10 J/mol×K 1000.00 Calculated Property

Similar Compounds

Butyric acid, 4-phenyl-, 2,7-dimethyloct-1-en-3-yn-5-yl ester. Butyric acid, 4-phenyl-, 4-methyl-2-pentyl ester. 3-Phenylpropionic acid, 2-methyloct-5-yn-4-yl ester. Butyric acid, 4-phenyl-, hex-4-yn-3-yl ester. 4-Oxo-4-phenylbutyric acid, 2-methyloct-5-yn-4-yl ester. 5-Phenylvaleric acid, 4-methyl-2-pentyl ester. Butyric acid, 2-phenyl-, 2-methyloct-5-yn-4-yl ester. 3-Phenylpropionic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 2-Pentanol, 4-methyl-1-phenyl, acetate. Cyclopropanecarboxylic acid, trans-2-phenyl-, 2-methyloct-5-en-4-yl ester. 4-butylbenzoic acid, 2-methyloct-5-yn-4-yl ester. Hydratropic acid, 2-methyloct-5-yn-4-yl ester. 5-Phenylvaleric acid, pent-2-yl ester. Butyric acid, 4-phenyl-, tridec-2-yn-1-yl ester. Butyric acid, 2-phenyl-, 2,7-dimethyloct-1-en-3-yn-5-yl ester.

Find more compounds similar to Butyric acid, 4-phenyl-, 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.