- InChI
- InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h6-7H,5H2,1-4H3
- InChI Key
- JPLZSSHKQZJYTJ-UHFFFAOYSA-N
- Formula
- C8H16
- SMILES
- CCC=CC(C)(C)C
- Molecular Weight1
- 112.22
- CAS
- 3123-93-1
- Other Names
-
- 2,2-Dimethyl-3-hexene
- 2,2-dimethylhex-3-ene
- 5,5-Dimethyl-3-hexene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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).
- 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 | 0.2493 | Relay (1.0) Calculated Property | |
| ΔfG° | 99.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -130.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 36.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.87 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.999 | Crippen Calculated Property | |
| McVol | 119.280 | ml/mol | McGowan Calculated Property |
| Pc | 2726.86 | kPa | Joback Calculated Property |
| Tboil | [372.65; 373.25] | K |
|
| Tboil | 372.65 ± 2.00 | K | NIST |
| Tboil | 373.25 ± 0.50 | K | NIST |
| Tc | 536.41 | K | Relay (1.0) Calculated Property |
| Tfus | 135.95 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.441 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [159.73; 402.94] | 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 | -4.30390e+01 | |||
| Coefficient B | 9.09680e-01 | |||
| Coefficient C | -6.67000e-04 | |||
| Coefficient D | 2.03300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 159.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 204.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 276.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 305.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 330.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 351.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 370.61 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 387.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 402.94 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0987987; 0.0002019] | Pa×s | [135.95; 396.95] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.17336e+01 | |||
| Coefficient B | 1.28050e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 135.95 | |||
| Temperature range, max. | 396.95 | |||
| η | 0.0987987 | Pa×s | 135.95 | Calculated Property |
| η | 0.0188619 | Pa×s | 164.95 | Calculated Property |
| η | 0.0059086 | Pa×s | 193.95 | Calculated Property |
| η | 0.0025033 | Pa×s | 222.95 | Calculated Property |
| η | 0.0012925 | Pa×s | 251.95 | Calculated Property |
| η | 0.0007649 | Pa×s | 280.95 | Calculated Property |
| η | 0.0004993 | Pa×s | 309.95 | Calculated Property |
| η | 0.0003506 | Pa×s | 338.95 | Calculated Property |
| η | 0.0002604 | Pa×s | 367.95 | Calculated Property |
| η | 0.0002019 | Pa×s | 396.95 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexene, 2,2-dimethyl-.
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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