- InChI
- InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)
- InChI Key
- KAQBNBSMMVTKRN-UHFFFAOYSA-N
- Formula
- C7H3N3O8
- SMILES
-
O=C(O)c1c([N+](=O)[O-])cc([N+]
(=O)[O-])cc1[N+](=O)[O-] - Molecular Weight1
- 257.11
- CAS
- 129-66-8
- Other Names
-
- s-Trinitrobenzoic acid
- Benzoic acid, trinitro- (dry)
- Benzoic acid, trinitro- (wet)
- Trinitrobenzoic acid
- 2,4,6-Trinitrobenzoic acid
- Benzoic acid, trinitro-
- NSC 133453
- sym-Trinitrobenzoic acid
- 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 | 0.9986 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -2773.70 | kJ/mol | NIST |
| ΔfG° | -67.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -242.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -409.70 | kJ/mol | NIST |
| ΔfusH° | 46.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.109 | Crippen Calculated Property | |
| McVol | 145.430 | ml/mol | McGowan Calculated Property |
| Pc | 5008.59 | kPa | Joback Calculated Property |
| Tboil | 553.61 | K | Relay (1.0) Calculated Property |
| Tc | 939.76 | K | Relay (1.0) Calculated Property |
| Tfus | 442.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.486 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [399.46; 413.48] | J/mol×K | [1002.75; 1270.35] | 
|
| Cp,gas | 399.46 | J/mol×K | 1002.75 | Joback Calculated Property |
| Cp,gas | 403.37 | J/mol×K | 1047.35 | Joback Calculated Property |
| Cp,gas | 406.59 | J/mol×K | 1091.95 | Joback Calculated Property |
| Cp,gas | 409.17 | J/mol×K | 1136.55 | Joback Calculated Property |
| Cp,gas | 411.15 | J/mol×K | 1181.15 | Joback Calculated Property |
| Cp,gas | 412.57 | J/mol×K | 1225.75 | Joback Calculated Property |
| Cp,gas | 413.48 | J/mol×K | 1270.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4,6-trinitro-.
Sources
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