- InChI
- InChI=1S/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2
- InChI Key
- MQSGCURTKWHBRX-UHFFFAOYSA-N
- Formula
- C8H7NO4
- SMILES
- O=[N+]([O-])c1ccc2c(c1)OCCO2
- Molecular Weight1
- 181.15
- CAS
- 16498-20-7
- Other Names
-
- 1,4-Benzodioxane, 6-nitro-
- 6-Nitro-1,4-benzodioxane
- 1,4-Benzodioxan, 6-nitro-
- 6-Nitro-1,4-benzodioxan
- 6-Nitro-2,3-dihydro-benzo[1,4]dioxine
- 2,3-dihydro-6-nitro-1,4-benzodioxin
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (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 |
|---|---|---|---|
| ΔfG° | 29.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -182.64 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.01 | kJ/mol | Joback Calculated Property |
| log10WS | -2.26 | Crippen Calculated Property | |
| logPoct/wat | 1.366 | Crippen Calculated Property | |
| McVol | 118.120 | ml/mol | McGowan Calculated Property |
| Pc | 4426.72 | kPa | Joback Calculated Property |
| Tboil | 640.50 | K | Joback Calculated Property |
| Tc | 906.22 | K | Joback Calculated Property |
| Tfus | 446.79 | K | Joback Calculated Property |
| Vc | 0.450 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [299.48; 354.34] | J/mol×K | [640.50; 906.22] | 
|
| Cp,gas | 299.48 | J/mol×K | 640.50 | Joback Calculated Property |
| Cp,gas | 310.90 | J/mol×K | 684.79 | Joback Calculated Property |
| Cp,gas | 321.30 | J/mol×K | 729.07 | Joback Calculated Property |
| Cp,gas | 330.76 | J/mol×K | 773.36 | Joback Calculated Property |
| Cp,gas | 339.36 | J/mol×K | 817.65 | Joback Calculated Property |
| Cp,gas | 347.20 | J/mol×K | 861.93 | Joback Calculated Property |
| Cp,gas | 354.34 | J/mol×K | 906.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,4-Benzodioxin, 2,3-dihydro-6-nitro-.
Sources
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