- InChI
- InChI=1S/C12H17NO3/c1-3-5-9(4-2)11-8-10(13(15)16)6-7-12(11)14/h6-9,14H,3-5H2,1-2H3
- InChI Key
- DVFASZGCROAMCZ-UHFFFAOYSA-N
- Formula
- C12H17NO3
- SMILES
-
CCCC(CC)c1cc([N+](=O)[O-])ccc1
O - Molecular Weight1
- 223.27
- 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).
- Inp : Non-polar retention indices.
- 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° | 31.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -259.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.46 | kJ/mol | Joback Calculated Property |
| log10WS | -4.11 | Crippen Calculated Property | |
| logPoct/wat | 3.594 | Crippen Calculated Property | |
| McVol | 179.470 | ml/mol | McGowan Calculated Property |
| Pc | 2814.34 | kPa | Joback Calculated Property |
| Inp | [1919.00; 1919.00] |
|
|
| Inp | 1919.00 | NIST | |
| Inp | 1919.00 | NIST | |
| Tboil | 737.64 | K | Joback Calculated Property |
| Tc | 975.34 | K | Joback Calculated Property |
| Tfus | 504.27 | K | Joback Calculated Property |
| Vc | 0.641 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [508.19; 579.66] | J/mol×K | [737.64; 975.34] |
|
| Cp,gas | 508.19 | J/mol×K | 737.64 | Joback Calculated Property |
| Cp,gas | 521.85 | J/mol×K | 777.26 | Joback Calculated Property |
| Cp,gas | 534.66 | J/mol×K | 816.87 | Joback Calculated Property |
| Cp,gas | 546.75 | J/mol×K | 856.49 | Joback Calculated Property |
| Cp,gas | 558.20 | J/mol×K | 896.11 | Joback Calculated Property |
| Cp,gas | 569.14 | J/mol×K | 935.72 | Joback Calculated Property |
| Cp,gas | 579.66 | J/mol×K | 975.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2-(1-ethylbutyl)-4-nitro.
Sources
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