- InChI
- InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
- InChI Key
- OLQJQHSAWMFDJE-UHFFFAOYSA-N
- Formula
- C4H9NO5
- SMILES
- O=[N+]([O-])C(CO)(CO)CO
- Molecular Weight1
- 151.12
- CAS
- 126-11-4
- Other Names
-
- Isobutylglycerol, nitro-
- Methane, trimethylolnitro-
- Nitroisobutylglycerol
- Nitrotris(hydroxymethyl)methane
- Trihydroxymethylnitromethane
- Trimethylolnitromethane
- Tris Nitro
- Tris(hydroxymethyl)nitromethane
- 1,1,1-Tris(hydroxymethyl)nitromethane
- 2-(Hydroxymethyl)-2-nitropropanediol
- 2-(Hydroxymethyl)-2-nitro-1,3-propanediol
- Cimcool wafers
- 2-(Hydroxymethyl)-2-nitropropane-1,3-diol
- 2-Nitro-2-(hydroxymethyl)-1,3-propanediol
- Nitrotrimethylolmethane
- NSC 17675
- nitromethylidynetrimethanol
- 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).
- 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 | 0.8848 | Relay (... Calculated Property | |
| ΔcH°solid | [-2131.00; -2118.00] | kJ/mol |
|
| ΔcH°solid | -2118.00 | kJ/mol | NIST |
| ΔcH°solid | -2131.00 ± 3.10 | kJ/mol | NIST |
| ΔfG° | -389.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -512.01 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | [-742.20; -729.40] | kJ/mol |
|
| ΔfH°solid | -742.20 | kJ/mol | NIST |
| ΔfH°solid | -729.40 ± 3.10 | kJ/mol | NIST |
| ΔfusH° | 22.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.13 | kJ/mol | Relay (... Calculated Property |
| IE | 10.44 | eV | Relay (... Calculated Property |
| log10WS | -1.34 | Relay (... Calculated Property | |
| logPoct/wat | -2.021 | Crippen Calculated Property | |
| McVol | 102.250 | ml/mol | McGowan Calculated Property |
| Pc | 5962.94 | kPa | Joback Calculated Property |
| Tboil | 585.39 | K | Relay (... Calculated Property |
| Tc | 844.07 | K | Relay (... Calculated Property |
| Tfus | 445.54 | K | Relay (... Calculated Property |
| Vc | 0.346 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [288.64; 317.65] | J/mol×K | [716.07; 902.57] |
|
| Cp,gas | 288.64 | J/mol×K | 716.07 | Joback Calculated Property |
| Cp,gas | 294.26 | J/mol×K | 747.15 | Joback Calculated Property |
| Cp,gas | 299.53 | J/mol×K | 778.24 | Joback Calculated Property |
| Cp,gas | 304.47 | J/mol×K | 809.32 | Joback Calculated Property |
| Cp,gas | 309.12 | J/mol×K | 840.40 | Joback Calculated Property |
| Cp,gas | 313.50 | J/mol×K | 871.49 | Joback Calculated Property |
| Cp,gas | 317.65 | J/mol×K | 902.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-.
Sources
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