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

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

InChI
InChI=1S/C17H22O2/c1-5-6-7-16(12-13(2)3)19-17(18)15-10-8-14(4)9-11-15/h8-11,13,16H,5,12H2,1-4H3
InChI Key
PQTLGXJSYSXAHQ-UHFFFAOYSA-N
Formula
C17H22O2
SMILES
CCC#CC(CC(C)C)OC(=O)c1ccc(C)cc1
Molecular Weight1
258.36
Other Names
  • p-toluylic acid, 2-methyloct-5-yn-4-yl ester
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Physical Properties

Property Value Unit Source
ΔfH°gas -201.20 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 33.88 kJ/mol Joback Calculated Property
IE 8.81 eV Relay (1.0) Calculated Property
logPoct/wat 3.980 Crippen Calculated Property
McVol 225.470 ml/mol McGowan Calculated Property
Inp 1872.30 NIST
Tboil 572.51 K Relay (1.0) Calculated Property
Tfus 272.51 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [605.13; 695.49] J/mol×K [686.56; 905.46] Show Hide
Cp,gas 605.13 J/mol×K 686.56 Joback Calculated Property
Cp,gas 623.02 J/mol×K 723.04 Joback Calculated Property
Cp,gas 639.73 J/mol×K 759.53 Joback Calculated Property
Cp,gas 655.30 J/mol×K 796.01 Joback Calculated Property
Cp,gas 669.76 J/mol×K 832.50 Joback Calculated Property
Cp,gas 683.15 J/mol×K 868.98 Joback Calculated Property
Cp,gas 695.49 J/mol×K 905.46 Joback Calculated Property

Similar Compounds

4-Cyanobenzoic acid, 2-methyloct-5-yn-4-yl ester. m-Toluic acid, 2-methyloct-5-yn-4-yl ester. 4-Ethylbenzoic acid, 2-methyloct-5-yn-4-yl ester. 4-(Trifluoromethyl)benzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, di(2-methyloct-5-yn-4-yl) ester. 4-Bromobenzoic acid, 2-methyloct-5-yn-4-yl ester. 4-Fluorobenzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, ethyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, 2-methyloct-5-yn-4-yl propyl ester. 4-Chlorobenzoic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, butyl 2-methyloct-5-yn-4-yl ester. o-Toluic acid, 2-methyloct-5-yn-4-yl ester. Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester. Isophthalic acid, 2-methyloct-5-yn-4-yl pentyl ester. 4-Cyanobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester.

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

Sources

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