- InChI
- InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3
- InChI Key
- DWCLXOREGBLXTD-UHFFFAOYSA-N
- Formula
- C6H12N2O4
- SMILES
-
CC(C)([N+](=O)[O-])C(C)(C)[N+]
(=O)[O-] - Molecular Weight1
- 176.17
- CAS
- 3964-18-9
- Other Names
-
- 2,3-Dimethyl-2,3-dinitro-n-butane
- 2,3-Dimethyl-2,3-dinitrobutane
- DMNB
- DMNB (2,3-dimethyl-2,3-dinitrobutane)
- dimethyldinitrobutane
- 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).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-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 |
|---|---|---|---|
| ΔcH°solid | [-3855.10; -3765.00] | kJ/mol |
|
| ΔcH°solid | -3765.00 ± 1.00 | kJ/mol | NIST |
| ΔcH°solid | -3855.10 ± 6.70 | kJ/mol | NIST |
| ΔfG° | 76.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -206.19 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -311.00 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 19.19 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 79.50 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 59.54 | kJ/mol | Joback Calculated Property |
| log10WS | -4.17 | Aq. Sol... | |
| logPoct/wat | 1.097 | Crippen Calculated Property | |
| McVol | 130.240 | ml/mol | McGowan Calculated Property |
| Pc | 3333.53 | kPa | Joback Calculated Property |
| Inp | [1126.00; 1154.00] |
|
|
| Inp | 1126.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1154.00 | NIST | |
| Tboil | 633.90 | K | Joback Calculated Property |
| Tc | 891.58 | K | Joback Calculated Property |
| Tfus | 449.44 | K | Joback Calculated Property |
| Vc | 0.513 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [348.09; 406.96] | J/mol×K | [633.90; 891.58] |
|
| Cp,gas | 348.09 | J/mol×K | 633.90 | Joback Calculated Property |
| Cp,gas | 360.36 | J/mol×K | 676.85 | Joback Calculated Property |
| Cp,gas | 371.49 | J/mol×K | 719.79 | Joback Calculated Property |
| Cp,gas | 381.60 | J/mol×K | 762.74 | Joback Calculated Property |
| Cp,gas | 390.80 | J/mol×K | 805.69 | Joback Calculated Property |
| Cp,gas | 399.22 | J/mol×K | 848.63 | Joback Calculated Property |
| Cp,gas | 406.96 | J/mol×K | 891.58 | Joback Calculated Property |
| ΔfusH | 8.80 | kJ/mol | 473.00 | NIST |
| ΔsubH | 85.00 ± 2.00 | kJ/mol | 316.50 | NIST |
| Psub | [2.00e-05; 2.06e-03] | kPa | [278.40; 318.20] |
|
| Psub | 2.00e-05 | kPa | 278.40 | Aliphat... |
| Psub | 4.00e-05 | kPa | 283.30 | Aliphat... |
| Psub | 3.00e-05 | kPa | 283.30 | Aliphat... |
| Psub | 4.00e-05 | kPa | 283.30 | Aliphat... |
| Psub | 3.00e-05 | kPa | 283.30 | Aliphat... |
| Psub | 7.00e-05 | kPa | 288.30 | Aliphat... |
| Psub | 6.00e-05 | kPa | 288.30 | Aliphat... |
| Psub | 1.20e-04 | kPa | 293.20 | Aliphat... |
| Psub | 1.30e-04 | kPa | 293.30 | Aliphat... |
| Psub | 1.20e-04 | kPa | 293.40 | Aliphat... |
| Psub | 2.20e-04 | kPa | 298.20 | Aliphat... |
| Psub | 2.30e-04 | kPa | 298.20 | Aliphat... |
| Psub | 3.80e-04 | kPa | 303.20 | Aliphat... |
| Psub | 4.20e-04 | kPa | 303.20 | Aliphat... |
| Psub | 6.60e-04 | kPa | 308.10 | Aliphat... |
| Psub | 7.10e-04 | kPa | 308.20 | Aliphat... |
| Psub | 1.13e-03 | kPa | 313.00 | Aliphat... |
| Psub | 1.13e-03 | kPa | 313.00 | Aliphat... |
| Psub | 1.25e-03 | kPa | 313.20 | Aliphat... |
| Psub | 1.99e-03 | kPa | 318.00 | Aliphat... |
| Psub | 2.06e-03 | kPa | 318.00 | Aliphat... |
| Psub | 1.90e-03 | kPa | 318.20 | Aliphat... |
| Psub | 2.05e-03 | kPa | 318.20 | Aliphat... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [415.93; 557.30] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.69113e+01 | |||
| Coefficient B | -5.42634e+03 | |||
| Coefficient C | -8.95050e+01 | |||
| Temperature range, min. | 415.93 | |||
| Temperature range, max. | 557.30 | |||
| Pvap | 1.33 | kPa | 415.93 | Calculated Property |
| Pvap | 2.86 | kPa | 431.64 | Calculated Property |
| Pvap | 5.74 | kPa | 447.35 | Calculated Property |
| Pvap | 10.86 | kPa | 463.05 | Calculated Property |
| Pvap | 19.51 | kPa | 478.76 | Calculated Property |
| Pvap | 33.51 | kPa | 494.47 | Calculated Property |
| Pvap | 55.26 | kPa | 510.18 | Calculated Property |
| Pvap | 87.92 | kPa | 525.88 | Calculated Property |
| Pvap | 135.43 | kPa | 541.59 | Calculated Property |
| Pvap | 202.66 | kPa | 557.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Butane, 2,3-dimethyl-2,3-dinitro-.
Sources
- Crippen Method
- Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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