- InChI
- InChI=1S/C8H7N5O8/c1-4-5(10(14)15)3-6(11(16)17)8(7(4)12(18)19)9(2)13(20)21/h3H,1-2H3
- InChI Key
- OUUSHEOSJOFZTA-UHFFFAOYSA-N
- Formula
- C8H7N5O8
- SMILES
-
Cc1c([N+](=O)[O-])cc([N+](=O)[
O-])c(N(C)[N+](=O)[O-])c1[N+]( =O)[O-] - Molecular Weight1
- 301.17
- CAS
- 43072-20-4
- 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).
- ΔfH°solid : Solid phase 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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | -4160.00 ± 3.00 | kJ/mol | NIST |
| ΔfG° | 343.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 6.69 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | 10.00 ± 3.00 | kJ/mol | NIST |
| ΔfusH° | 57.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.73 | kJ/mol | Joback Calculated Property |
| log10WS | -4.46 | Crippen Calculated Property | |
| logPoct/wat | 1.348 | Crippen Calculated Property | |
| McVol | 179.480 | ml/mol | McGowan Calculated Property |
| Pc | 3589.94 | kPa | Joback Calculated Property |
| Tboil | 1048.84 | K | Joback Calculated Property |
| Tc | 1338.91 | K | Joback Calculated Property |
| Tfus | 375.60 ± 0.20 | K | NIST |
| Vc | 0.722 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [530.96; 553.49] | J/mol×K | [1048.84; 1338.91] | 
|
| Cp,gas | 530.96 | J/mol×K | 1048.84 | Joback Calculated Property |
| Cp,gas | 536.59 | J/mol×K | 1097.18 | Joback Calculated Property |
| Cp,gas | 541.35 | J/mol×K | 1145.53 | Joback Calculated Property |
| Cp,gas | 545.33 | J/mol×K | 1193.87 | Joback Calculated Property |
| Cp,gas | 548.63 | J/mol×K | 1242.22 | Joback Calculated Property |
| Cp,gas | 551.32 | J/mol×K | 1290.56 | Joback Calculated Property |
| Cp,gas | 553.49 | J/mol×K | 1338.91 | Joback Calculated Property |
| Cp,solid | 326.40 | J/mol×K | 298.00 | NIST |
| ΔfusH | [19.33; 19.33] | kJ/mol | [375.60; 375.60] |
|
| ΔfusH | 19.33 | kJ/mol | 375.60 | NIST |
| ΔfusH | 19.33 | kJ/mol | 375.60 | NIST |
| ΔfusS | 51.50 | J/mol×K | 375.60 | NIST |
Similar Compounds
Find more compounds similar to 2,4,6-Trinitro-N-(methylnitro)-m-toluidine.
Sources
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