Chemical Properties of o-Toluic acid, 2-methyloct-5-yn-4-yl ester

o-Toluic acid, 2-methyloct-5-yn-4-yl ester

InChI
InChI=1S/C17H22O2/c1-5-6-10-15(12-13(2)3)19-17(18)16-11-8-7-9-14(16)4/h7-9,11,13,15H,5,12H2,1-4H3
InChI Key
KSYYDHHACWSADT-UHFFFAOYSA-N
Formula
C17H22O2
SMILES
CCC#CC(CC(C)C)OC(=O)c1ccccc1C
Molecular Weight1
258.36
Other Names
  • o-toluylic acid, 2-methyloct-5-yn-4-yl ester
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Physical Properties

Property Value Unit Source
ΔfH°gas -193.90 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 33.88 kJ/mol Joback Calculated Property
ΔvapH° 84.65 kJ/mol Relay (1.0) Calculated Property
IE 8.73 eV Relay (1.0) Calculated Property
log10WS -4.79 Relay (1.0) Calculated Property
logPoct/wat 3.980 Crippen Calculated Property
McVol 225.470 ml/mol McGowan Calculated Property
Pc 1806.16 kPa Joback Calculated Property
Inp [1809.30; 1809.30]   Show Hide
Inp 1809.30 NIST
Inp 1809.30 NIST
Tboil 566.13 K Relay (1.0) Calculated Property
Tfus 253.51 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 [310.22; 722.87] 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 A7.43200e+00
Coefficient B1.28768e+00
Coefficient C-6.84820e-04
Coefficient D1.12580e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 310.22 J/mol×K 273.00 Calculated Property
Cp,gas 382.26 J/mol×K 353.78 Calculated Property
Cp,gas 446.92 J/mol×K 434.56 Calculated Property
Cp,gas 504.56 J/mol×K 515.33 Calculated Property
Cp,gas 555.53 J/mol×K 596.11 Calculated Property
Cp,gas 600.19 J/mol×K 676.89 Calculated Property
Cp,gas 638.90 J/mol×K 757.67 Calculated Property
Cp,gas 672.02 J/mol×K 838.44 Calculated Property
Cp,gas 699.89 J/mol×K 919.22 Calculated Property
Cp,gas 722.87 J/mol×K 1000.00 Calculated Property

Similar Compounds

o-Toluic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. m-Toluic acid, 2-methyloct-5-yn-4-yl ester. 2-Trifluoromethylbenzoic acid, 2-methyloct-5-yn-4-yl ester. p-Toluic acid, 2-methyloct-5-yn-4-yl ester. 4-Ethylbenzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, di(2-methyloct-5-yn-4-yl) ester. o-Toluic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, ethyl 2-methyloct-5-yn-4-yl ester. 3-Trifluoromethylbenzoic acid, 2-methyloct-5-yn-4-yl ester. 2-Trifluoromethylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. Isophthalic acid, 2-methyloct-5-yn-4-yl propyl ester. Isophthalic acid, 2-methyloct-5-yn-4-yl pentyl ester. Isophthalic acid, butyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, isohexyl 2-methyloct-5-yn-4-yl ester.

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

Sources

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