- InChI
- InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
- InChI Key
- ROFZMKDROVBLNY-UHFFFAOYSA-N
- Formula
- C8H3NO5
- SMILES
-
O=C1OC(=O)c2c1cccc2[N+](=O)[O-
] - Molecular Weight1
- 193.11
- CAS
- 641-70-3
- Other Names
-
- 3-nitro-1,2-benzenedicarboxylic acid anhydride
- 3-nitrophthalic anhydride
- Phthalic anhydride, 3-nitro-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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 |
|---|---|---|---|
| EA | 2.05 ± 0.09 | eV | NIST |
| ΔfH°gas | -365.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.24 | kJ/mol | Joback Calculated Property |
| IE | 10.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.86 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.905 | Crippen Calculated Property | |
| McVol | 115.390 | ml/mol | McGowan Calculated Property |
| Pc | 4328.25 | kPa | Joback Calculated Property |
| Tboil | 590.37 | K | Relay (1.0) Calculated Property |
| Tc | 890.65 | K | Relay (1.0) Calculated Property |
| Tfus | 436.60 ± 0.10 | K | NIST |
| Vc | 0.428 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of vaporization at standard conditions, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [287.81; 326.32] | J/mol×K | [700.03; 959.08] | 
|
| Cp,gas | 287.81 | J/mol×K | 700.03 | Joback Calculated Property |
| Cp,gas | 295.95 | J/mol×K | 743.20 | Joback Calculated Property |
| Cp,gas | 303.34 | J/mol×K | 786.38 | Joback Calculated Property |
| Cp,gas | 310.02 | J/mol×K | 829.55 | Joback Calculated Property |
| Cp,gas | 316.05 | J/mol×K | 872.73 | Joback Calculated Property |
| Cp,gas | 321.46 | J/mol×K | 915.90 | Joback Calculated Property |
| Cp,gas | 326.32 | J/mol×K | 959.08 | Joback Calculated Property |
| ΔfusH | [18.40; 18.40] | kJ/mol | [436.20; 436.20] |
|
| ΔfusH | 18.40 | kJ/mol | 436.20 | NIST |
| ΔfusH | 18.40 | kJ/mol | 436.20 | NIST |
Similar Compounds
Find more compounds similar to 1,3-Isobenzofurandione, 4-nitro-.
Mixtures
- 1,3-Isobenzofurandione, 5-nitro- + 1,3-Isobenzofurandione, 4-nitro- + 1,4-Dioxane
- 1,3-Isobenzofurandione, 5-nitro- + 1,3-Isobenzofurandione, 4-nitro- + Acetone
- 1,3-Isobenzofurandione, 4-nitro- + Acetone
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Solid Liquid Equilibria of Ternary 4-Nitro-2-benzofuran-1,3-dione + 5-Nitro-2-benzofuran-1,3-dione + 2-Propanone at 283.15 K and 323.15 K
- Measurement of Solid Liquid Phase Equilibrium for the Ternary 3-Nitrophthalic Anhydride + 4-Nitrophthalic Anhydride + 1,4-Dioxane System
- Joback Method
- McGowan Method
- NIST Webbook
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