- InChI
- InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3
- InChI Key
- FMXDVBRYDYFVGS-UHFFFAOYSA-N
- Formula
- C7H5N3O7
- SMILES
-
COc1c([N+](=O)[O-])cc([N+](=O)
[O-])cc1[N+](=O)[O-] - Molecular Weight1
- 243.13
- CAS
- 606-35-9
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -24.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.420 | Crippen Calculated Property | |
| McVol | 143.860 | ml/mol | McGowan Calculated Property |
| Tboil | 555.46 | K | Relay (1.0) Calculated Property |
| Tfus | 342.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
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 | [201.29; 410.01] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 4.74900e+01 | |||
| Coefficient B | 6.46300e-01 | |||
| Coefficient C | -3.11280e-04 | |||
| Coefficient D | 2.75000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 201.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 238.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 271.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 301.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 327.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 350.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 370.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 386.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 399.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 410.01 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Methoxy-1,3,5-trinitrobenzene.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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