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

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

InChI
InChI=1S/C22H30O4/c1-5-7-9-14-25-21(23)18-11-10-12-19(16-18)22(24)26-20(13-8-6-2)15-17(3)4/h10-12,16-17,20H,5-7,9,14-15H2,1-4H3
InChI Key
OKWYTSNPMYGYRL-UHFFFAOYSA-N
Formula
C22H30O4
SMILES
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=O)OCCCCC)c1
Molecular Weight1
358.47
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Physical Properties

Property Value Unit Source
ω 0.8676 Relay (1.0) Calculated Property
ΔfusH° 51.20 kJ/mol Joback Calculated Property
log10WS -5.97 Relay (1.0) Calculated Property
logPoct/wat 5.018 Crippen Calculated Property
McVol 303.360 ml/mol McGowan Calculated Property
Pc 1250.38 kPa Joback Calculated Property
Inp [2564.00; 2564.00]   Show Hide
Inp 2564.00 NIST
Inp 2564.00 NIST
Tboil 634.56 K Relay (1.0) Calculated Property
Tc 849.89 K Relay (1.0) Calculated Property
Tfus 273.32 K Relay (1.0) Calculated Property
Vc 1.088 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 [432.63; 988.94] 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 A2.82960e+01
Coefficient B1.70788e+00
Coefficient C-8.62220e-04
Coefficient D1.14980e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 432.63 J/mol×K 273.00 Calculated Property
Cp,gas 529.68 J/mol×K 353.78 Calculated Property
Cp,gas 617.08 J/mol×K 434.56 Calculated Property
Cp,gas 695.18 J/mol×K 515.33 Calculated Property
Cp,gas 764.35 J/mol×K 596.11 Calculated Property
Cp,gas 824.95 J/mol×K 676.89 Calculated Property
Cp,gas 877.34 J/mol×K 757.67 Calculated Property
Cp,gas 921.90 J/mol×K 838.44 Calculated Property
Cp,gas 958.97 J/mol×K 919.22 Calculated Property
Cp,gas 988.94 J/mol×K 1000.00 Calculated Property

Similar Compounds

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

Sources

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