- InChI
- InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
- InChI Key
- LOTYADDQWWVBDJ-UHFFFAOYSA-N
- Formula
- C4H9NO4
- SMILES
- CC(CO)(CO)[N+](=O)[O-]
- Molecular Weight1
- 135.12
- CAS
- 77-49-6
- Other Names
-
- 2-Methyl-2-nitro-1,3-propanediol
- 1,3-Propanediol, 2-methyl-2-nitro-
- Nitroisobutylglycol
- NMPD
- 1,1-Dimethylol-1-nitroethane
- 2-Methyl-2-nitropropane-1,3-diol
- 2-Methyl-2-nitropropanediol
- NSC 5372
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.7417 | Relay (... Calculated Property | |
| ΔcH°solid | [-2294.20; -2280.30] | kJ/mol |
|
| ΔcH°solid | -2289.80 ± 2.30 | kJ/mol | NIST |
| ΔcH°solid | -2294.20 | kJ/mol | NIST |
| ΔcH°solid | -2280.30 ± 2.80 | kJ/mol | NIST |
| ΔfG° | -252.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -414.45 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | [-580.10; -566.10] | kJ/mol |
|
| ΔfH°solid | -570.50 ± 2.30 | kJ/mol | NIST |
| ΔfH°solid | -566.10 | kJ/mol | NIST |
| ΔfH°solid | -580.10 ± 2.80 | kJ/mol | NIST |
| ΔfusH° | 18.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.94 | kJ/mol | Relay (... Calculated Property |
| IE | 10.47 | eV | Relay (... Calculated Property |
| log10WS | -1.15 | Relay (... Calculated Property | |
| logPoct/wat | -0.994 | Crippen Calculated Property | |
| McVol | 96.380 | ml/mol | McGowan Calculated Property |
| Pc | 5198.13 | kPa | Joback Calculated Property |
| Tboil | 525.39 | K | Relay (... Calculated Property |
| Tc | 762.03 | K | Relay (... Calculated Property |
| Tfus | 424.00 ± 4.00 | K | NIST |
| Vc | 0.334 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [252.59; 287.65] | J/mol×K | [623.89; 817.70] |
|
| Cp,gas | 252.59 | J/mol×K | 623.89 | Joback Calculated Property |
| Cp,gas | 259.45 | J/mol×K | 656.19 | Joback Calculated Property |
| Cp,gas | 265.86 | J/mol×K | 688.49 | Joback Calculated Property |
| Cp,gas | 271.86 | J/mol×K | 720.79 | Joback Calculated Property |
| Cp,gas | 277.47 | J/mol×K | 753.10 | Joback Calculated Property |
| Cp,gas | 282.72 | J/mol×K | 785.40 | Joback Calculated Property |
| Cp,gas | 287.65 | J/mol×K | 817.70 | Joback Calculated Property |
| ΔfusH | 3.84 | kJ/mol | 424.00 | NIST |
Similar Compounds
Find more compounds similar to 2-Nitro-2-methyl-1,3-propanediol.
Sources
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