Chemical Properties of Benzoic acid, 3,5-dinitro, 1-phenylethyl ester

Benzoic acid, 3,5-dinitro, 1-phenylethyl ester

InChI
InChI=1S/C15H12N2O6/c1-10(11-5-3-2-4-6-11)23-15(18)12-7-13(16(19)20)9-14(8-12)17(21)22/h2-10H,1H3
InChI Key
YATKDADIXNBBCZ-UHFFFAOYSA-N
Formula
C15H12N2O6
SMILES
CC(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
Molecular Weight1
316.27
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Physical Properties

Property Value Unit Source
ΔfusH° 45.48 kJ/mol Joback Calculated Property
IE 9.69 eV Relay (1.0) Calculated Property
log10WS -4.20 Relay (1.0) Calculated Property
logPoct/wat 3.421 Crippen Calculated Property
McVol 216.970 ml/mol McGowan Calculated Property
Inp [2310.00; 2377.00]   Show Hide
Inp 2310.00 NIST
Inp 2310.00 NIST
Inp 2327.00 NIST
Inp 2344.00 NIST
Inp 2358.00 NIST
Inp 2377.00 NIST
Inp 2362.00 NIST
Inp 2370.00 NIST
Inp 2362.00 NIST
Tboil 612.18 K Relay (1.0) Calculated Property
Tfus 335.07 K Relay (1.0) Calculated Property

Cheméo can also estimate 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 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 [284.64; 651.17] 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 A-1.52500e+01
Coefficient B1.30184e+00
Coefficient C-7.85920e-04
Coefficient D1.50500e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 284.64 J/mol×K 273.00 Calculated Property
Cp,gas 353.61 J/mol×K 353.78 Calculated Property
Cp,gas 414.41 J/mol×K 434.56 Calculated Property
Cp,gas 467.51 J/mol×K 515.33 Calculated Property
Cp,gas 513.40 J/mol×K 596.11 Calculated Property
Cp,gas 552.53 J/mol×K 676.89 Calculated Property
Cp,gas 585.41 J/mol×K 757.67 Calculated Property
Cp,gas 612.48 J/mol×K 838.44 Calculated Property
Cp,gas 634.25 J/mol×K 919.22 Calculated Property
Cp,gas 651.17 J/mol×K 1000.00 Calculated Property

Similar Compounds

Benzoic acid, 4-nitro, 1-phenylethyl ester. Benzoic acid, 3,5-dinitro, 2-phenylethyl ester. 3-Phenoxybenzyl 3,5-dinitrobenzoate. Benzoic acid, 1-phenylethyl ester. 1-Phenylethyl 2-chlorobenzoate. 1-Phenylethyl 4-chlorobenzoate. Phthalic acid, 3,5-dinitro-4-methylbenzyl pentyl ester. Phthalic acid, butyl 3,5-dinitro-4-methylbenzyl ester. Phthalic acid, 3,5-dinitro-4-methylbenzyl hexyl ester. Benzoic acid, 3,5-dinitro-, phenylmethyl ester. Phthalic acid, 3,5-dinitro-4-methylbenzyl heptyl ester. N-Acetylnornarcotine. Morazone. Lysergol. 10-Methoxy-14-methyl-5-oxo-5,7,8,14-tetrahydro-indolo-[2,3-c]-quinazo-[3,2,a]-pyridine.

Find more compounds similar to Benzoic acid, 3,5-dinitro, 1-phenylethyl ester.

Sources

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