- InChI
- InChI=1S/C10H13NO2/c1-10(2,3)8-5-4-6-9(7-8)11(12)13/h4-7H,1-3H3
- InChI Key
- ZKRDQLBHUZNPGZ-UHFFFAOYSA-N
- Formula
- C10H13NO2
- SMILES
- CC(C)(C)c1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 179.22
- CAS
- 23132-52-7
- Other Names
-
- Benzene, 1-(1,1-dimethylethyl)-3-nitro-
- 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).
- Pvap : Vapor 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° | 56.09 | kJ/mol | Joback Calculated Property |
| 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 |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 524.20 | K | 93.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [397.72; 558.62] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49917e+01 | |||
| Coefficient B | -4.55860e+03 | |||
| Coefficient C | -8.76980e+01 | |||
| Temperature range, min. | 397.72 | |||
| Temperature range, max. | 558.62 | |||
| Pvap | 1.33 | kPa | 397.72 | Calculated Property |
| Pvap | 2.97 | kPa | 415.60 | Calculated Property |
| Pvap | 6.10 | kPa | 433.48 | Calculated Property |
| Pvap | 11.66 | kPa | 451.35 | Calculated Property |
| Pvap | 20.98 | kPa | 469.23 | Calculated Property |
| Pvap | 35.82 | kPa | 487.11 | Calculated Property |
| Pvap | 58.40 | kPa | 504.99 | Calculated Property |
| Pvap | 91.49 | kPa | 522.86 | Calculated Property |
| Pvap | 138.32 | kPa | 540.74 | Calculated Property |
| Pvap | 202.66 | kPa | 558.62 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-tert-Butyl-3-nitrobenzene.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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