- InChI
- InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
- InChI Key
- AIMREYQYBFBEGQ-UHFFFAOYSA-N
- Formula
- C4H9NO2
- SMILES
- CC(C)(C)[N+](=O)[O-]
- Molecular Weight1
- 103.12
- CAS
- 594-70-7
- Other Names
-
- (CH3)3CNO2
- 1,1-Dimethyl-1-nitroethane
- 2-Methyl-2-nitropropane
- 2-Nitro-2-methylpropane
- 2-Nitroisobutane
- Trimethylnitromethane
- nitro-tert-butane
- tert-Nitrobutane
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- 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 |
|---|---|---|---|
| ΔcH°solid | -2630.00 ± 3.00 | kJ/mol | NIST |
| ΔfG° | 21.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -177.10 ± 3.30 | kJ/mol | NIST |
| ΔfH°solid | -230.00 ± 3.00 | kJ/mol | NIST |
| ΔfusH° | 10.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.79 | kJ/mol | Joback Calculated Property |
| log10WS | -1.69 | Crippen Calculated Property | |
| logPoct/wat | 1.062 | Crippen Calculated Property | |
| McVol | 84.640 | ml/mol | McGowan Calculated Property |
| Pc | 4051.80 | kPa | Joback Calculated Property |
| Tboil | [399.00; 400.65] | K |
|
| Tboil | 400.40 | K | NIST |
| Tboil | 400.50 ± 0.50 | K | NIST |
| Tboil | 400.65 ± 0.15 | K | NIST |
| Tboil | 400.31 ± 0.06 | K | NIST |
| Tboil | 399.00 ± 3.00 | K | NIST |
| Tc | 661.08 | K | Joback Calculated Property |
| Tfus | [298.65; 299.38] | K |
|
| Tfus | 298.65 ± 1.50 | K | NIST |
| Tfus | 299.38 ± 0.06 | K | NIST |
| Vc | 0.331 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.05; 225.85] | J/mol×K | [439.53; 661.08] |
|
| Cp,gas | 173.05 | J/mol×K | 439.53 | Joback Calculated Property |
| Cp,gas | 183.50 | J/mol×K | 476.46 | Joback Calculated Property |
| Cp,gas | 193.24 | J/mol×K | 513.38 | Joback Calculated Property |
| Cp,gas | 202.31 | J/mol×K | 550.31 | Joback Calculated Property |
| Cp,gas | 210.74 | J/mol×K | 587.23 | Joback Calculated Property |
| Cp,gas | 218.57 | J/mol×K | 624.16 | Joback Calculated Property |
| Cp,gas | 225.85 | J/mol×K | 661.08 | Joback Calculated Property |
| ΔfusH | 2.60 | kJ/mol | 299.20 | NIST |
| ΔvapH | 39.10 | kJ/mol | 367.50 | NIST |
| Pvap | [2.05; 8.48] | kPa | [299.30; 328.10] |
|
| Pvap | 2.05 | kPa | 299.30 | Aliphat... |
| Pvap | 2.55 | kPa | 303.20 | Aliphat... |
| Pvap | 2.71 | kPa | 304.20 | Aliphat... |
| Pvap | 3.26 | kPa | 308.20 | Aliphat... |
| Pvap | 3.53 | kPa | 309.20 | Aliphat... |
| Pvap | 4.21 | kPa | 313.20 | Aliphat... |
| Pvap | 4.41 | kPa | 314.20 | Aliphat... |
| Pvap | 5.27 | kPa | 318.20 | Aliphat... |
| Pvap | 6.65 | kPa | 323.20 | Aliphat... |
| Pvap | 8.48 | kPa | 328.10 | Aliphat... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [297.25; 425.56] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.48963e+01 | |||
| Coefficient B | -3.57637e+03 | |||
| Coefficient C | -5.24360e+01 | |||
| Temperature range, min. | 297.25 | |||
| Temperature range, max. | 425.56 | |||
| Pvap | 1.33 | kPa | 297.25 | Calculated Property |
| Pvap | 2.98 | kPa | 311.51 | Calculated Property |
| Pvap | 6.12 | kPa | 325.76 | Calculated Property |
| Pvap | 11.71 | kPa | 340.02 | Calculated Property |
| Pvap | 21.07 | kPa | 354.28 | Calculated Property |
| Pvap | 35.95 | kPa | 368.53 | Calculated Property |
| Pvap | 58.58 | kPa | 382.79 | Calculated Property |
| Pvap | 91.68 | kPa | 397.05 | Calculated Property |
| Pvap | 138.46 | kPa | 411.30 | Calculated Property |
| Pvap | 202.63 | kPa | 425.56 | Calculated Property |
Similar Compounds
Find more compounds similar to Propane, 2-methyl-2-nitro-.
Sources
- Crippen Method
- Crippen Method
- Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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