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

Isophthalic acid, 2-methyloct-5-yn-4-yl octyl ester

InChI
InChI=1S/C25H36O4/c1-5-7-9-10-11-12-17-28-24(26)21-14-13-15-22(19-21)25(27)29-23(16-8-6-2)18-20(3)4/h13-15,19-20,23H,5-7,9-12,17-18H2,1-4H3
InChI Key
RYSNLKMTXDTVRL-UHFFFAOYSA-N
Formula
C25H36O4
SMILES
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=O)OCCCCCCCC)c1
Molecular Weight1
400.55
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Physical Properties

Property Value Unit Source
ω 0.9872 Relay (1.0) Calculated Property
ΔfusH° 58.97 kJ/mol Joback Calculated Property
log10WS -6.91 Relay (1.0) Calculated Property
logPoct/wat 6.189 Crippen Calculated Property
McVol 345.630 ml/mol McGowan Calculated Property
Pc 1029.92 kPa Joback Calculated Property
Inp [2857.00; 2857.00]   Show Hide
Inp 2857.00 NIST
Inp 2857.00 NIST
Tboil 657.31 K Relay (1.0) Calculated Property
Tc 874.07 K Relay (1.0) Calculated Property
Tfus 276.82 K Relay (1.0) Calculated Property
Vc 1.249 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 [496.27; 1143.71] 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 A2.55690e+01
Coefficient B1.99288e+00
Coefficient C-1.02542e-03
Coefficient D1.50680e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 496.27 J/mol×K 273.00 Calculated Property
Cp,gas 608.94 J/mol×K 353.78 Calculated Property
Cp,gas 710.31 J/mol×K 434.56 Calculated Property
Cp,gas 800.87 J/mol×K 515.33 Calculated Property
Cp,gas 881.08 J/mol×K 596.11 Calculated Property
Cp,gas 951.43 J/mol×K 676.89 Calculated Property
Cp,gas 1012.39 J/mol×K 757.67 Calculated Property
Cp,gas 1064.44 J/mol×K 838.44 Calculated Property
Cp,gas 1108.06 J/mol×K 919.22 Calculated Property
Cp,gas 1143.71 J/mol×K 1000.00 Calculated Property

Similar Compounds

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

Find more compounds similar to Isophthalic acid, 2-methyloct-5-yn-4-yl octyl ester.

Sources

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