- InChI
- InChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2
- InChI Key
- FZAZPMLWYUKRAE-UHFFFAOYSA-N
- Formula
- C6H5N5O6
- SMILES
-
Nc1c([N+](=O)[O-])cc([N+](=O)[
O-])c(N)c1[N+](=O)[O-] - Molecular Weight1
- 243.13
- CAS
- 1630-08-6
- Other Names
-
- m-Phenylenediamine, 2,4,6-trinitro-
- DATB
- 1,3-Diamino-2,4,6-trinitrobenzene
- 2,4-Diamino-1,3,5-trinitrobenzene
- 2,4,6-Trinitro-1,3-benzenediamine
- 2,4,6-trinitrobenzene-1,3-diamine
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.9098 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-2978.00; -2953.50] | kJ/mol |
|
| ΔcH°solid | -2978.00 ± 1.00 | kJ/mol | NIST |
| ΔcH°solid | -2953.50 | kJ/mol | NIST |
| ΔfG° | 313.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 135.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-122.30; -98.00] | kJ/mol |
|
| ΔfH°solid | -98.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°solid | -122.30 | kJ/mol | NIST |
| ΔfusH° | 48.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.576 | Crippen Calculated Property | |
| McVol | 143.860 | ml/mol | McGowan Calculated Property |
| Pc | 5304.68 | kPa | Joback Calculated Property |
| Tboil | 587.28 | K | Relay (1.0) Calculated Property |
| Tc | 969.91 | K | Relay (1.0) Calculated Property |
| Tfus | 502.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.474 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [407.06; 425.51] | J/mol×K | [983.86; 1282.68] |
|
| Cp,gas | 407.06 | J/mol×K | 983.86 | Joback Calculated Property |
| Cp,gas | 412.18 | J/mol×K | 1033.66 | Joback Calculated Property |
| Cp,gas | 416.42 | J/mol×K | 1083.47 | Joback Calculated Property |
| Cp,gas | 419.82 | J/mol×K | 1133.27 | Joback Calculated Property |
| Cp,gas | 422.43 | J/mol×K | 1183.08 | Joback Calculated Property |
| Cp,gas | 424.32 | J/mol×K | 1232.88 | Joback Calculated Property |
| Cp,gas | 425.51 | J/mol×K | 1282.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Benzenediamine, 2,4,6-trinitro-.
Sources
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