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

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

InChI
InChI=1S/C21H28O4/c1-6-7-11-19(12-15(2)3)25-21(23)18-10-8-9-17(13-18)20(22)24-14-16(4)5/h8-10,13,15-16,19H,6,12,14H2,1-5H3
InChI Key
VLKXVQOGIQYDEF-UHFFFAOYSA-N
Formula
C21H28O4
SMILES
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=O)OCC(C)C)c1
Molecular Weight1
344.45
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Physical Properties

Property Value Unit Source
ΔfusH° 41.92 kJ/mol Joback Calculated Property
log10WS -5.63 Relay (1.0) Calculated Property
logPoct/wat 4.484 Crippen Calculated Property
McVol 289.270 ml/mol McGowan Calculated Property
Inp [2414.00; 2414.00]   Show Hide
Inp 2414.00 NIST
Inp 2414.00 NIST
Tboil 626.30 K Relay (1.0) Calculated Property
Tfus 289.47 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [886.21; 962.85] J/mol×K [871.80; 1090.27] Show Hide
Cp,gas 886.21 J/mol×K 871.80 Joback Calculated Property
Cp,gas 902.20 J/mol×K 908.21 Joback Calculated Property
Cp,gas 916.87 J/mol×K 944.62 Joback Calculated Property
Cp,gas 930.24 J/mol×K 981.03 Joback Calculated Property
Cp,gas 942.35 J/mol×K 1017.45 Joback Calculated Property
Cp,gas 953.21 J/mol×K 1053.86 Joback Calculated Property
Cp,gas 962.85 J/mol×K 1090.27 Joback Calculated Property

Similar Compounds

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

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

Sources

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