- InChI
- InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3
- InChI Key
- FEJLPMVSVDSKHJ-UHFFFAOYSA-N
- Formula
- C5H11NO2
- SMILES
- CC(C)CC[N+](=O)[O-]
- Molecular Weight1
- 117.15
- CAS
- 627-67-8
- Other Names
-
- Butane, 3-methyl-1-nitro-
- Nitro-3-methylbutane
- 3-methyl-1-nitrobutane
- 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.
- I : 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 | 0.4374 | Relay (... Calculated Property | |
| ΔfG° | 24.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -178.29 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 16.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.95 | kJ/mol | Relay (... Calculated Property |
| IE | 10.49 | eV | Relay (... Calculated Property |
| log10WS | -2.01 | Relay (... Calculated Property | |
| logPoct/wat | 1.309 | Crippen Calculated Property | |
| McVol | 98.730 | ml/mol | McGowan Calculated Property |
| Pc | 3551.53 | kPa | Joback Calculated Property |
| Inp | [856.00; 887.00] |
|
|
| Inp | 887.00 | NIST | |
| Inp | 856.00 | NIST | |
| I | [1308.00; 1339.00] |
|
|
| I | 1308.00 | NIST | |
| I | 1339.00 | NIST | |
| I | 1317.00 | NIST | |
| I | 1308.00 | NIST | |
| Tboil | 439.91 | K | Relay (... Calculated Property |
| Tc | 634.13 | K | Relay (... Calculated Property |
| Tfus | 206.75 | K | Relay (... Calculated Property |
| Vc | 0.344 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [209.31; 266.81] | J/mol×K | [465.20; 674.41] |
|
| Cp,gas | 209.31 | J/mol×K | 465.20 | Joback Calculated Property |
| Cp,gas | 220.22 | J/mol×K | 500.07 | Joback Calculated Property |
| Cp,gas | 230.58 | J/mol×K | 534.94 | Joback Calculated Property |
| Cp,gas | 240.40 | J/mol×K | 569.81 | Joback Calculated Property |
| Cp,gas | 249.70 | J/mol×K | 604.68 | Joback Calculated Property |
| Cp,gas | 258.50 | J/mol×K | 639.54 | Joback Calculated Property |
| Cp,gas | 266.81 | J/mol×K | 674.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-nitro-3-methylbutane.
Sources
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