Chemical Properties of Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl propyl ester

Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl propyl ester

InChI
InChI=1S/C21H26O4/c1-6-12-24-20(22)17-8-7-9-18(14-17)21(23)25-19(13-16(4)5)11-10-15(2)3/h7-9,14,16,19H,2,6,12-13H2,1,3-5H3
InChI Key
DSSCKIMHICUIQX-UHFFFAOYSA-N
Formula
C21H26O4
SMILES
C=C(C)C#CC(CC(C)C)OC(=O)c1cccc(C(=O)OCCC)c1
Molecular Weight1
342.43
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Physical Properties

Property Value Unit Source
ΔfusH° 46.02 kJ/mol Joback Calculated Property
log10WS -5.42 Relay (1.0) Calculated Property
logPoct/wat 4.404 Crippen Calculated Property
McVol 284.970 ml/mol McGowan Calculated Property
Pc 1387.11 kPa Joback Calculated Property
Inp [2410.00; 2410.00]   Show Hide
Inp 2410.00 NIST
Inp 2410.00 NIST
Tboil 629.53 K Relay (1.0) Calculated Property
Tfus 293.06 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, 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 [401.76; 908.56] 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 A2.65230e+01
Coefficient B1.59278e+00
Coefficient C-8.33020e-04
Coefficient D1.22280e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 401.76 J/mol×K 273.00 Calculated Property
Cp,gas 491.17 J/mol×K 353.78 Calculated Property
Cp,gas 571.40 J/mol×K 434.56 Calculated Property
Cp,gas 642.85 J/mol×K 515.33 Calculated Property
Cp,gas 705.89 J/mol×K 596.11 Calculated Property
Cp,gas 760.91 J/mol×K 676.89 Calculated Property
Cp,gas 808.30 J/mol×K 757.67 Calculated Property
Cp,gas 848.45 J/mol×K 838.44 Calculated Property
Cp,gas 881.74 J/mol×K 919.22 Calculated Property
Cp,gas 908.56 J/mol×K 1000.00 Calculated Property

Similar Compounds

Isophthalic acid, butyl 2,7-dimethyloct-7-en-5-yn-4-yl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ethyl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl pentyl 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 hexyl ester. Isophthalic acid, di(2,7-dimethyloct-7-en-5-yn-4-yl) ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl heptyl ester. Isophthalic acid, 2-methyloct-5-yn-4-yl propyl ester. Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, butyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, ethyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl pentyl ester. Isophthalic acid, butyl 2,6-dimethylnon-1-en-3-yn-5-yl ester. Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester.

Find more compounds similar to Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl propyl ester.

Sources

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