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

Isophthalic acid, butyl 2,6-dimethylnon-1-en-3-yn-5-yl ester

InChI
InChI=1S/C23H30O4/c1-6-8-15-26-22(24)19-11-9-12-20(16-19)23(25)27-21(14-13-17(3)4)18(5)10-7-2/h9,11-12,16,18,21H,3,6-8,10,15H2,1-2,4-5H3
InChI Key
GRBFCFIPCYCOPK-UHFFFAOYSA-N
Formula
C23H30O4
SMILES
C=C(C)C#CC(OC(=O)c1cccc(C(=O)OCCCC)c1)C(C)CCC
Molecular Weight1
370.49
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Physical Properties

Property Value Unit Source
ω 0.8612 Relay (1.0) Calculated Property
ΔfusH° 51.20 kJ/mol Joback Calculated Property
log10WS -5.94 Relay (1.0) Calculated Property
logPoct/wat 5.185 Crippen Calculated Property
McVol 313.150 ml/mol McGowan Calculated Property
Pc 1208.15 kPa Joback Calculated Property
Inp [2584.00; 2584.00]   Show Hide
Inp 2584.00 NIST
Inp 2584.00 NIST
Tboil 645.39 K Relay (1.0) Calculated Property
Tc 854.53 K Relay (1.0) Calculated Property
Tfus 281.70 K Relay (1.0) Calculated Property
Vc 1.108 m3/kmol Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy 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 [444.18; 1011.75] 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 A2.47050e+01
Coefficient B1.78278e+00
Coefficient C-9.41820e-04
Coefficient D1.46080e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 444.18 J/mol×K 273.00 Calculated Property
Cp,gas 544.00 J/mol×K 353.78 Calculated Property
Cp,gas 633.56 J/mol×K 434.56 Calculated Property
Cp,gas 713.31 J/mol×K 515.33 Calculated Property
Cp,gas 783.71 J/mol×K 596.11 Calculated Property
Cp,gas 845.23 J/mol×K 676.89 Calculated Property
Cp,gas 898.33 J/mol×K 757.67 Calculated Property
Cp,gas 943.48 J/mol×K 838.44 Calculated Property
Cp,gas 981.13 J/mol×K 919.22 Calculated Property
Cp,gas 1011.74 J/mol×K 1000.00 Calculated Property

Similar Compounds

Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl pentyl ester. Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester. Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ethyl ester. Isophthalic acid, di(2,6-dimethylnon-1-en-3-yn-5-yl) ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl hexyl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isohexyl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl heptyl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl pentyl ester. m-Toluic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 4-Chlorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 3-Trifluoromethylbenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 4-Cyanobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 2-Chlorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. p-Toluic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 4-Fluorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.

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

Sources

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