- InChI
- InChI=1S/C14H21NO3/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(8-10)15(17)18/h6-8,16H,9H2,1-5H3
- InChI Key
- BHSFQPGUTBZBDA-UHFFFAOYSA-N
- Formula
- C14H21NO3
- SMILES
-
CC(C)(C)CC(C)(C)c1ccc(O)c([N+]
(=O)[O-])c1 - Molecular Weight1
- 251.32
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7300 | Relay (... Calculated Property | |
| ΔfG° | 56.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -310.87 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 27.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.61 | kJ/mol | Relay (... Calculated Property |
| IE | 8.48 | eV | Relay (... Calculated Property |
| log10WS | -5.21 | Relay (... Calculated Property | |
| logPoct/wat | 4.014 | Crippen Calculated Property | |
| McVol | 207.650 | ml/mol | McGowan Calculated Property |
| Pc | 2386.52 | kPa | Joback Calculated Property |
| Inp | [1730.00; 1730.00] |
|
|
| Inp | 1730.00 | NIST | |
| Inp | 1730.00 | NIST | |
| Tboil | 564.72 | K | Relay (... Calculated Property |
| Tc | 848.41 | K | Relay (... Calculated Property |
| Tfus | 396.59 | K | Relay (... Calculated Property |
| Vc | 0.715 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [619.07; 699.64] | J/mol×K | [777.38; 1026.89] |
|
| Cp,gas | 619.07 | J/mol×K | 777.38 | Joback Calculated Property |
| Cp,gas | 634.16 | J/mol×K | 818.96 | Joback Calculated Property |
| Cp,gas | 648.33 | J/mol×K | 860.55 | Joback Calculated Property |
| Cp,gas | 661.77 | J/mol×K | 902.13 | Joback Calculated Property |
| Cp,gas | 674.67 | J/mol×K | 943.72 | Joback Calculated Property |
| Cp,gas | 687.23 | J/mol×K | 985.30 | Joback Calculated Property |
| Cp,gas | 699.64 | J/mol×K | 1026.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 4-tert.-octyl-2-nitro.
Sources
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