- InChI
- InChI=1S/C11H15NO2/c1-4-11(2,3)9-5-7-10(8-6-9)12(13)14/h5-8H,4H2,1-3H3
- InChI Key
- LLLHRFJRKDQEIY-UHFFFAOYSA-N
- Formula
- C11H15NO2
- SMILES
-
CCC(C)(C)c1ccc([N+](=O)[O-])cc
1 - Molecular Weight1
- 193.24
- CAS
- 6284-98-6
- 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).
- 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 | 0.5328 | Relay (1.0) Calculated Property | |
| EA | 2.17 ± 0.17 | eV | NIST |
| ΔfG° | 182.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -68.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.282 | Crippen Calculated Property | |
| McVol | 159.510 | ml/mol | McGowan Calculated Property |
| Pc | 2693.00 | kPa | Joback Calculated Property |
| Tboil | 539.30 | K | Relay (1.0) Calculated Property |
| Tc | 790.20 | K | Relay (1.0) Calculated Property |
| Tfus | 334.07 | K | Relay (1.0) Calculated Property |
| Vc | 0.546 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [410.14; 486.10] | J/mol×K | [631.35; 875.64] | 
|
| Cp,gas | 410.14 | J/mol×K | 631.35 | Joback Calculated Property |
| Cp,gas | 425.51 | J/mol×K | 672.06 | Joback Calculated Property |
| Cp,gas | 439.68 | J/mol×K | 712.78 | Joback Calculated Property |
| Cp,gas | 452.74 | J/mol×K | 753.49 | Joback Calculated Property |
| Cp,gas | 464.77 | J/mol×K | 794.21 | Joback Calculated Property |
| Cp,gas | 475.86 | J/mol×K | 834.92 | Joback Calculated Property |
| Cp,gas | 486.10 | J/mol×K | 875.64 | Joback Calculated Property |
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Sources
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