Chemical Properties of 4-Nitrobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester

4-Nitrobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester

InChI
InChI=1S/C18H21NO4/c1-5-6-14(4)17(12-7-13(2)3)23-18(20)15-8-10-16(11-9-15)19(21)22/h8-11,14,17H,2,5-6H2,1,3-4H3
InChI Key
YRJKPMMKGGFGRH-UHFFFAOYSA-N
Formula
C18H21NO4
SMILES
C=C(C)C#CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)CCC
Molecular Weight1
315.36
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Physical Properties

Property Value Unit Source
ΔfH°gas -119.63 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 45.24 kJ/mol Joback Calculated Property
ΔvapH° 105.61 kJ/mol Relay (1.0) Calculated Property
IE 9.23 eV Relay (1.0) Calculated Property
log10WS -5.29 Relay (1.0) Calculated Property
logPoct/wat 4.136 Crippen Calculated Property
McVol 252.680 ml/mol McGowan Calculated Property
Inp 2182.00 NIST
Tfus 311.66 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 [348.95; 791.91] 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 A9.33200e+00
Coefficient B1.46192e+00
Coefficient C-8.42820e-04
Coefficient D1.63480e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 348.95 J/mol×K 273.00 Calculated Property
Cp,gas 428.28 J/mol×K 353.78 Calculated Property
Cp,gas 498.88 J/mol×K 434.56 Calculated Property
Cp,gas 561.25 J/mol×K 515.33 Calculated Property
Cp,gas 615.93 J/mol×K 596.11 Calculated Property
Cp,gas 663.43 J/mol×K 676.89 Calculated Property
Cp,gas 704.26 J/mol×K 757.67 Calculated Property
Cp,gas 738.94 J/mol×K 838.44 Calculated Property
Cp,gas 767.98 J/mol×K 919.22 Calculated Property
Cp,gas 791.91 J/mol×K 1000.00 Calculated Property

Similar Compounds

4-Cyanobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 4-Bromobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Isophthalic acid, di(2,6-dimethylnon-1-en-3-yn-5-yl) ester. 4-(Ttifluoromethyl)benzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 3-Bromobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. p-Toluic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 2-Bromobenzoic acid, 2,6-dimethylnon-1-en--3-yn-5-yl ester. Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ethyl ester. m-Toluic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 4-Fluorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 3-Trifluoromethylbenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 3-Fluorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. 2-Fluorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. Isophthalic acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester. 4-Chlorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.

Find more compounds similar to 4-Nitrobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.

Sources

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