- InChI
- InChI=1S/C2H3N3O6/c1-2(3(6)7,4(8)9)5(10)11/h1H3
- InChI Key
- HSYGKEBJFKQOLE-UHFFFAOYSA-N
- Formula
- C2H3N3O6
- SMILES
-
CC([N+](=O)[O-])([N+](=O)[O-])
[N+](=O)[O-] - Molecular Weight1
- 165.06
- CAS
- 595-86-8
- Other Names
-
- 1,1,1-Trinitroethane
- 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).
- ΔsubH° : Enthalpy of sublimation 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 | 0.4470 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -1103.00 ± 0.80 | kJ/mol | NIST |
| ΔfG° | 75.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -10.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -113.00 ± 0.80 | kJ/mol | NIST |
| ΔfusH° | 27.61 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 72.00 ± 8.80 | kJ/mol | NIST |
| ΔvapH° | 38.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.510 | Crippen Calculated Property | |
| McVol | 91.300 | ml/mol | McGowan Calculated Property |
| Pc | 5446.55 | kPa | Joback Calculated Property |
| Tboil | 382.64 | K | Relay (1.0) Calculated Property |
| Tc | 717.70 | K | Relay (1.0) Calculated Property |
| Tfus | 330.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.316 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 11.72 | kJ/mol | 329.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [127.96; 262.67] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -6.93000e+00 | |||
| Coefficient B | 6.17700e-01 | |||
| Coefficient C | -4.92000e-04 | |||
| Coefficient D | 1.43900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 127.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 156.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 180.39 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 200.43 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 216.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 230.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 241.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 249.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 256.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 262.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethane, 1,1,1-trinitro-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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