- InChI
- InChI=1S/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3
- InChI Key
- XSCPVQNNFLHGHY-UHFFFAOYSA-N
- Formula
- C10H13NO2
- SMILES
- CC(C)(C)c1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 179.22
- CAS
- 3282-56-2
- Other Names
-
- 1-Tert-butyl-2-nitrobenzene
- 4-t-Butylnitrobenzene
- 4-tert-Butylnitrobenzene
- Benzene, 1-(1,1-dimethylethyl)-4-nitro-
- p-Nitro-t-butylbenzene
- p-t-Butylnitrobenzene
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4994 | Relay (1.0) Calculated Property | |
| ΔfG° | 174.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -39.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 ± 0.02 | eV | NIST |
| log10WS | -4.31 | Relay (1.0) 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 | 526.51 | K | Relay (1.0) Calculated Property |
| Tc | 767.82 | K | Relay (1.0) Calculated Property |
| Tfus | 354.49 | K | Relay (1.0) Calculated Property |
| Vc | 0.507 | m3/kmol | Relay (1.0) 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 | 416.00 ± 1.00 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [379.59; 604.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.19846e+01 | |||
| Coefficient B | -3.48795e+03 | |||
| Coefficient C | -8.13960e+01 | |||
| Temperature range, min. | 379.59 | |||
| Temperature range, max. | 604.08 | |||
| Pvap | 1.33 | kPa | 379.59 | Calculated Property |
| Pvap | 3.29 | kPa | 404.53 | Calculated Property |
| Pvap | 7.13 | kPa | 429.48 | Calculated Property |
| Pvap | 13.93 | kPa | 454.42 | Calculated Property |
| Pvap | 25.03 | kPa | 479.36 | Calculated Property |
| Pvap | 41.98 | kPa | 504.31 | Calculated Property |
| Pvap | 66.45 | kPa | 529.25 | Calculated Property |
| Pvap | 100.22 | kPa | 554.19 | Calculated Property |
| Pvap | 145.05 | kPa | 579.14 | Calculated Property |
| Pvap | 202.65 | kPa | 604.08 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-tert-Butyl-4-nitrobenzene.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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