- InChI
- InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3
- InChI Key
- ZVQXQPNJHRNGID-UHFFFAOYSA-N
- Formula
- C8H12N2
- SMILES
- CC(C)(C#N)C(C)(C)C#N
- Molecular Weight1
- 136.19
- CAS
- 3333-52-6
- Other Names
-
- 2,2,3,3-Tetramethylbutanedinitrile
- 2,3-Dicyano-2,3-dimethylbutane
- Butanedinitrile, 2,2,3,3-tetramethyl-
- Butanedinitrile, tetramethyl-
- NSC 39746
- Succinonitrile, tetramethyl-
- TMSN
- Tetramethylsuccinic acid dinitrile
- Tetramethylsuccinodinitrile
- Tetramethylsuccinonitrile
- Tetramethylsuccinotrile
- Tetramethylsukcinonitril
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point 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 |
|---|---|---|---|
| ΔcH°solid | -4878.00 ± 1.30 | kJ/mol | NIST |
| ΔfH°gas | [100.60; 101.00] | kJ/mol |
|
| ΔfH°gas | 100.60 | kJ/mol | NIST |
| ΔfH°gas | 101.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | [14.90; 19.90] | kJ/mol |
|
| ΔfH°solid | 14.90 ± 1.30 | kJ/mol | NIST |
| ΔfH°solid | 19.90 ± 0.63 | kJ/mol | NIST |
| ΔfusH° | 4.66 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [81.00; 85.70] | kJ/mol |
|
| ΔsubH° | 85.69 | kJ/mol | NIST |
| ΔsubH° | 85.70 | kJ/mol | NIST |
| ΔsubH° | 81.00 ± 2.00 | kJ/mol | NIST |
| ΔsubH° | 81.10 | kJ/mol | NIST |
| ΔvapH° | 56.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.55 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.086 | Crippen Calculated Property | |
| McVol | 126.340 | ml/mol | McGowan Calculated Property |
| Tboil | 490.71 | K | Relay (1.0) Calculated Property |
| Tfus | [442.20; 443.65] | K |
|
| Tfus | 443.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 442.20 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 |
|---|---|---|---|---|
| ΔfusH | [7.15; 18.10] | kJ/mol | [345.00; 442.00] |
|
| ΔfusH | 18.10 | kJ/mol | 345.00 | NIST |
| ΔfusH | 7.15 | kJ/mol | 442.00 | NIST |
| ΔfusH | 7.15 | kJ/mol | 442.00 | NIST |
| ΔfusS | [16.17; 52.48] | J/mol×K | [345.00; 442.00] |
|
| ΔfusS | 52.48 | J/mol×K | 345.00 | NIST |
| ΔfusS | 16.17 | J/mol×K | 442.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [175.03; 387.95] | 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 | -1.93300e+01 | |||
| Coefficient B | 8.85080e-01 | |||
| Coefficient C | -6.93000e-04 | |||
| Coefficient D | 2.15200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 175.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 216.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 252.08 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 282.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 307.60 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 328.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 347.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 362.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 375.84 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 387.95 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Tetramethylbutanedinitrile.
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)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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