Chemical Properties of Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl isobutyl ester

Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl isobutyl ester

InChI
InChI=1S/C25H42O4/c1-7-14-22(6)23(18-17-20(2)3)29-25(27)16-13-11-9-8-10-12-15-24(26)28-19-21(4)5/h21-23H,2,7-16,19H2,1,3-6H3
InChI Key
SFXYSQLVMVLFIT-UHFFFAOYSA-N
Formula
C25H42O4
SMILES
C=C(C)C#CC(OC(=O)CCCCCCCCC(=O)OCC(C)C)C(C)CCC
Molecular Weight1
406.61
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Physical Properties

Property Value Unit Source
ΔfH°gas -808.69 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 59.21 kJ/mol Joback Calculated Property
ΔvapH° 106.22 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 6.234 Crippen Calculated Property
McVol 365.090 ml/mol McGowan Calculated Property
Pc 876.88 kPa Joback Calculated Property
Inp [2585.00; 2585.00]   Show Hide
Inp 2585.00 NIST
Inp 2585.00 NIST
Tboil 632.30 K Relay (1.0) Calculated Property
Tc 813.46 K Relay (1.0) Calculated Property
Tfus 281.20 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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 [541.00; 1237.03] 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 A4.08110e+01
Coefficient B2.11710e+00
Coefficient C-1.08966e-03
Coefficient D1.68780e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 541.00 J/mol×K 273.00 Calculated Property
Cp,gas 660.89 J/mol×K 353.78 Calculated Property
Cp,gas 768.89 J/mol×K 434.56 Calculated Property
Cp,gas 865.54 J/mol×K 515.33 Calculated Property
Cp,gas 951.38 J/mol×K 596.11 Calculated Property
Cp,gas 1026.94 J/mol×K 676.89 Calculated Property
Cp,gas 1092.75 J/mol×K 757.67 Calculated Property
Cp,gas 1149.34 J/mol×K 838.44 Calculated Property
Cp,gas 1197.26 J/mol×K 919.22 Calculated Property
Cp,gas 1237.03 J/mol×K 1000.00 Calculated Property

Similar Compounds

Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester. Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl pentyl ester. Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl octyl ester. Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl hexyl ester. Sebacic acid, butyl 2,6-dimethylnon-1-en-3-yn-5-yl ester. Sebacic acid, decyl 2,6-dimethylnon-1-en-3-yn-5-yl ester. Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl heptyl ester. Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl nonyl ester. Glutaric acid, 2,6-dimethylnon-1-en-3-yn-5-yl isobutyl ester. Glutaric acid, cyclohexylmethyl 2,6-dimethylnon-1-en-3-yn-5-yl ester. Glutaric acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester. Octanoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Sebacic acid, di(2,6-dimethylnon-1-en-3-yn-5-yl) ester. Glutaric acid, 2,6-dimethylnon-1-en-3-yn-5-yl undecyl ester. Glutaric acid, 2,6-dimethylnon-1-en-3-yn-5-yl dodecyl ester.

Find more compounds similar to Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl isobutyl ester.

Sources

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