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

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

InChI
InChI=1S/C17H19NO4/c1-12(2)5-10-16(11-13(3)4)22-17(19)14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,1,11H2,2-4H3
InChI Key
RUYNTJYQYZBXQH-UHFFFAOYSA-N
Formula
C17H19NO4
SMILES
C=C(C)C#CC(CC(C)C)OC(=O)c1ccc([N+](=O)[O-])cc1
Molecular Weight1
301.34
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Physical Properties

Property Value Unit Source
ΔfH°gas -107.64 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 42.65 kJ/mol Joback Calculated Property
ΔvapH° 102.08 kJ/mol Relay (1.0) Calculated Property
IE 9.28 eV Relay (1.0) Calculated Property
log10WS -5.04 Relay (1.0) Calculated Property
logPoct/wat 3.746 Crippen Calculated Property
McVol 238.590 ml/mol McGowan Calculated Property
Inp 2107.00 NIST
Tboil 603.46 K Relay (1.0) Calculated Property
Tfus 321.29 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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 [327.73; 740.32] 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 A1.02410e+01
Coefficient B1.36692e+00
Coefficient C-7.88420e-04
Coefficient D1.51580e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 327.73 J/mol×K 273.00 Calculated Property
Cp,gas 401.86 J/mol×K 353.78 Calculated Property
Cp,gas 467.80 J/mol×K 434.56 Calculated Property
Cp,gas 526.03 J/mol×K 515.33 Calculated Property
Cp,gas 577.02 J/mol×K 596.11 Calculated Property
Cp,gas 621.27 J/mol×K 676.89 Calculated Property
Cp,gas 659.24 J/mol×K 757.67 Calculated Property
Cp,gas 691.42 J/mol×K 838.44 Calculated Property
Cp,gas 718.29 J/mol×K 919.22 Calculated Property
Cp,gas 740.32 J/mol×K 1000.00 Calculated Property

Similar Compounds

4-Nitrobenzoic acid, 2-methyloct-5-yn-4-yl ester. 4-Bromobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 4-Cyanobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. Isophthalic acid, di(2,7-dimethyloct-7-en-5-yn-4-yl) ester. 4-Nitrobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 4-(Trifluoromethyl)benzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 2-Bromobenzoic acid, 2,7-dimethyloct-7-en--5-yn-4-yl ester. 3-Bromobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 4-Fluorobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ethyl ester. 4-Chlorobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 3-fluorobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 3-Trifluoromethylbenzoic 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, butyl 2,7-dimethyloct-7-en-5-yn-4-yl ester.

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

Sources

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