- InChI
- InChI=1S/C10H13NO2/c1-10(2,3)8-6-4-5-7-9(8)11(12)13/h4-7H,1-3H3
- InChI Key
- IWTHGPTVKBEURV-UHFFFAOYSA-N
- Formula
- C10H13NO2
- SMILES
- CC(C)(C)c1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 179.22
- CAS
- 1886-57-3
- Other Names
-
- Benzene, 1-(1,1-dimethylethyl)-2-nitro-
- 1-tert-Butyl-4-nitrobenzene
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Tboilr : Boiling point at reduced pressure (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° | 174.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -44.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.00 ± 0.60 | kJ/mol | NIST |
| log10WS | -3.44 | Crippen Calculated Property | |
| logPoct/wat | 2.892 | Crippen Calculated Property | |
| McVol | 145.420 | ml/mol | McGowan Calculated Property |
| Pc | 2982.79 | kPa | Joback Calculated Property |
| Tboil | 608.47 | K | Joback Calculated Property |
| Tc | 858.26 | K | Joback Calculated Property |
| Tfus | 387.43 | K | Joback Calculated Property |
| Vc | 0.558 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.51; 433.75] | J/mol×K | [608.47; 858.26] | 
|
| Cp,gas | 361.51 | J/mol×K | 608.47 | Joback Calculated Property |
| Cp,gas | 376.25 | J/mol×K | 650.10 | Joback Calculated Property |
| Cp,gas | 389.79 | J/mol×K | 691.73 | Joback Calculated Property |
| Cp,gas | 402.22 | J/mol×K | 733.36 | Joback Calculated Property |
| Cp,gas | 413.64 | J/mol×K | 775.00 | Joback Calculated Property |
| Cp,gas | 424.12 | J/mol×K | 816.63 | Joback Calculated Property |
| Cp,gas | 433.75 | J/mol×K | 858.26 | Joback Calculated Property |
| ΔvapH | 64.80 ± 0.60 | kJ/mol | 300.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [387.70; 523.70] | K | [1.30; 102.00] |
|
| Tboilr | 387.70 | K | 1.30 | NIST |
| Tboilr | 523.70 | K | 102.00 | NIST |
Similar Compounds
Find more compounds similar to 1-tert-Butyl-2-nitrobenzene.
Sources
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