- 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-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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 | 0.6630 | Relay (1.0) Calculated Property | |
| EA | 2.05 ± 0.09 | eV | NIST |
| ΔfG° | -117.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -365.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.29 | kJ/mol | Relay (1.0) 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 | 4762.81 | kPa | Joback Calculated Property |
| Tboil | 590.37 | K | Relay (1.0) Calculated Property |
| Tc | 890.76 | K | Relay (1.0) Calculated Property |
| Tfus | 436.60 ± 0.10 | K | NIST |
| Vc | 0.428 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [303.96; 347.19] | J/mol×K | [744.92; 1028.95] | 
|
| Cp,gas | 303.96 | J/mol×K | 744.92 | Joback Calculated Property |
| Cp,gas | 313.76 | J/mol×K | 792.26 | Joback Calculated Property |
| Cp,gas | 322.55 | J/mol×K | 839.60 | Joback Calculated Property |
| Cp,gas | 330.30 | J/mol×K | 886.93 | Joback Calculated Property |
| Cp,gas | 337.01 | J/mol×K | 934.27 | Joback Calculated Property |
| Cp,gas | 342.64 | J/mol×K | 981.61 | Joback Calculated Property |
| Cp,gas | 347.19 | J/mol×K | 1028.95 | 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- + Acetone
- 1,3-Isobenzofurandione, 4-nitro- + Acetone
- 1,3-Isobenzofurandione, 5-nitro- + 1,3-Isobenzofurandione, 4-nitro- + 1,4-Dioxane
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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