- InChI
- InChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3
- InChI Key
- MHIHRIPETCJEMQ-UHFFFAOYSA-N
- Formula
- C4H9NO3
- SMILES
- CCC(CO)[N+](=O)[O-]
- Molecular Weight1
- 119.12
- CAS
- 609-31-4
- Other Names
-
- 2-Nitro-1-butanol
- 2-Nitrobutanol
- 2-nitrobutan-1-ol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6222 | Relay (1.0) Calculated Property | |
| ΔfusH° | 18.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.51 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.034 | Crippen Calculated Property | |
| McVol | 90.510 | ml/mol | McGowan Calculated Property |
| Pc | 4504.30 | kPa | Joback Calculated Property |
| I | 2067.00 | NIST | |
| Tboil | 490.00 | K | Relay (1.0) Calculated Property |
| Tc | 690.65 | K | Relay (1.0) Calculated Property |
| Tfus | 272.85 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [210.58; 253.31] | J/mol×K | [534.50; 733.24] | 
|
| Cp,gas | 210.58 | J/mol×K | 534.50 | Joback Calculated Property |
| Cp,gas | 218.72 | J/mol×K | 567.62 | Joback Calculated Property |
| Cp,gas | 226.43 | J/mol×K | 600.75 | Joback Calculated Property |
| Cp,gas | 233.73 | J/mol×K | 633.87 | Joback Calculated Property |
| Cp,gas | 240.63 | J/mol×K | 667.00 | Joback Calculated Property |
| Cp,gas | 247.16 | J/mol×K | 700.12 | Joback Calculated Property |
| Cp,gas | 253.31 | J/mol×K | 733.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanol, 2-nitro-.
Sources
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