- InChI
- InChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3
- InChI Key
- FZJGZCSVWGKDAK-UHFFFAOYSA-N
- Formula
- C7H5N3O6
- SMILES
-
Cc1cc([N+](=O)[O-])c([N+](=O)[
O-])cc1[N+](=O)[O-] - Molecular Weight1
- 227.13
- CAS
- 610-25-3
- Other Names
-
- Toluene, 2,4,5-trinitro-
- 2,4,5-Trinitrotoluene
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔcH°solid | -3454.00 | kJ/mol | NIST |
| ΔfG° | 198.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -17.97 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 40.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.21 | kJ/mol | Joback Calculated Property |
| log10WS | -3.90 | Crippen Calculated Property | |
| logPoct/wat | 1.720 | Crippen Calculated Property | |
| McVol | 137.990 | ml/mol | McGowan Calculated Property |
| Pc | 4067.32 | kPa | Joback Calculated Property |
| Tboil | 856.70 | K | Joback Calculated Property |
| Tc | 1146.44 | K | Joback Calculated Property |
| Tfus | 663.46 | K | Joback Calculated Property |
| Vc | 0.566 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [371.64; 404.39] | J/mol×K | [856.70; 1146.44] | 
|
| Cp,gas | 371.64 | J/mol×K | 856.70 | Joback Calculated Property |
| Cp,gas | 379.23 | J/mol×K | 904.99 | Joback Calculated Property |
| Cp,gas | 385.89 | J/mol×K | 953.28 | Joback Calculated Property |
| Cp,gas | 391.69 | J/mol×K | 1001.57 | Joback Calculated Property |
| Cp,gas | 396.66 | J/mol×K | 1049.86 | Joback Calculated Property |
| Cp,gas | 400.88 | J/mol×K | 1098.15 | Joback Calculated Property |
| Cp,gas | 404.39 | J/mol×K | 1146.44 | Joback Calculated Property |
| Cp,solid | 312.00 | J/mol×K | 313.20 | NIST |
| ΔfusH | 24.70 | kJ/mol | 376.20 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-methyl-2,4,5-trinitro-.
Sources
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