- InChI
- InChI=1S/C9H11NO3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5H,1-3H3
- InChI Key
- IGRJLJWPPSJVTG-UHFFFAOYSA-N
- Formula
- C9H11NO3
- SMILES
- COc1cc(C)c([N+](=O)[O-])c(C)c1
- Molecular Weight1
- 181.19
- CAS
- 61019-03-2
- 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).
- 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 |
|---|---|---|---|
| EA | [0.50; 0.66] | eV |
|
| EA | 0.66 ± 0.10 | eV | NIST |
| EA | 0.50 ± 0.10 | eV | NIST |
| ΔfG° | 38.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -169.95 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.89 | kJ/mol | Joback Calculated Property |
| log10WS | -3.19 | Crippen Calculated Property | |
| logPoct/wat | 2.220 | Crippen Calculated Property | |
| McVol | 137.200 | ml/mol | McGowan Calculated Property |
| Pc | 3082.99 | kPa | Joback Calculated Property |
| Tboil | 621.20 | K | Joback Calculated Property |
| Tc | 859.07 | K | Joback Calculated Property |
| Tfus | 421.01 | K | Joback Calculated Property |
| Vc | 0.531 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [331.99; 395.57] | J/mol×K | [621.20; 859.07] |
|
| Cp,gas | 331.99 | J/mol×K | 621.20 | Joback Calculated Property |
| Cp,gas | 344.46 | J/mol×K | 660.84 | Joback Calculated Property |
| Cp,gas | 356.17 | J/mol×K | 700.49 | Joback Calculated Property |
| Cp,gas | 367.13 | J/mol×K | 740.13 | Joback Calculated Property |
| Cp,gas | 377.35 | J/mol×K | 779.78 | Joback Calculated Property |
| Cp,gas | 386.83 | J/mol×K | 819.42 | Joback Calculated Property |
| Cp,gas | 395.57 | J/mol×K | 859.07 | Joback Calculated Property |
Similar Compounds
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Sources
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