Chemical Properties of o-Toluic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester

o-Toluic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester

InChI
InChI=1S/C18H22O2/c1-13(2)10-11-16(12-14(3)4)20-18(19)17-9-7-6-8-15(17)5/h6-9,14,16H,1,12H2,2-5H3
InChI Key
FJIDCSVODBXXTA-UHFFFAOYSA-N
Formula
C18H22O2
SMILES
C=C(C)C#CC(CC(C)C)OC(=O)c1ccccc1C
Molecular Weight1
270.37
Other Names
  • o-toluylic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
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Physical Properties

Property Value Unit Source
ΔfusH° 33.88 kJ/mol Joback Calculated Property
IE 8.57 eV Relay (1.0) Calculated Property
logPoct/wat 4.146 Crippen Calculated Property
McVol 235.260 ml/mol McGowan Calculated Property
Inp 1857.70 NIST
Tboil 572.14 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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 [321.78; 745.68] 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 A3.84100e+00
Coefficient B1.36258e+00
Coefficient C-7.64420e-04
Coefficient D1.43680e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 321.78 J/mol×K 273.00 Calculated Property
Cp,gas 396.58 J/mol×K 353.78 Calculated Property
Cp,gas 463.40 J/mol×K 434.56 Calculated Property
Cp,gas 522.68 J/mol×K 515.33 Calculated Property
Cp,gas 574.89 J/mol×K 596.11 Calculated Property
Cp,gas 620.48 J/mol×K 676.89 Calculated Property
Cp,gas 659.89 J/mol×K 757.67 Calculated Property
Cp,gas 693.60 J/mol×K 838.44 Calculated Property
Cp,gas 722.04 J/mol×K 919.22 Calculated Property
Cp,gas 745.68 J/mol×K 1000.00 Calculated Property

Similar Compounds

o-Toluic acid, 2-methyloct-5-yn-4-yl ester. 2-Trifluoromethylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. o-Toluic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 4-Ethylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. Isophthalic acid, di(2,7-dimethyloct-7-en-5-yn-4-yl) ester. 3-Trifluoromethylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 2-Trifluoromethylbenzoic acid, 2-methyloct-5-yn-4-yl ester. 4-(Trifluoromethyl)benzoic acid, 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. m-Toluic acid, 2-methyloct-5-yn-4-yl ester. 4-Cyanobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl propyl ester. 2-Trifluoromethylbenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl pentyl ester.

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

Sources

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