- InChI
- InChI=1S/C12H11N3O3/c1-8-10(15(17)18)11(14(2)13-8)12(16)9-6-4-3-5-7-9/h3-7H,1-2H3
- InChI Key
- MDIJUXNXKCMMJW-UHFFFAOYSA-N
- Formula
- C12H11N3O3
- SMILES
-
Cc1nn(C)c(C(=O)c2ccccc2)c1[N+]
(=O)[O-] - Molecular Weight1
- 245.23
- CAS
- 26308-46-3
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.6946 | Relay (... Calculated Property | |
| ΔfG° | 280.43 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 81.65 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 92.18 | kJ/mol | Relay (... Calculated Property |
| IE | 8.59 | eV | Relay (... Calculated Property |
| log10WS | -2.77 | Relay (... Calculated Property | |
| logPoct/wat | 1.868 | Crippen Calculated Property | |
| McVol | 175.670 | ml/mol | McGowan Calculated Property |
| Pc | 2769.62 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 600.60 | K | Relay (... Calculated Property |
| Tc | 924.34 | K | Relay (... Calculated Property |
| Tfus | 441.00 | K | Relay (... Calculated Property |
| Vc | 0.644 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ketone, 1,3-dimethyl-4-nitro-pyrazol-5-yl phenyl.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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