- InChI
- InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h7H,4-6H2,1-3H3
- InChI Key
- AUJLDZJNMXNESO-UHFFFAOYSA-N
- Formula
- C8H16
- SMILES
- CCC=C(CC)CC
- Molecular Weight1
- 112.21
- CAS
- 16789-51-8
- Other Names
-
- (C2H5)2C=CHC2H5
- 3-Ethylhex-3-ene
- 3-Hexene, 3-ethyl
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.2867 | Relay (1.0) Calculated Property | |
| ΔfG° | 88.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -113.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.30 | kJ/mol | NIST |
| IE | 8.48 ± 0.00 | eV | NIST |
| logPoct/wat | 3.143 | Crippen Calculated Property | |
| McVol | 119.280 | ml/mol | McGowan Calculated Property |
| Pc | 2687.42 | kPa | Joback Calculated Property |
| Inp | [772.00; 786.00] |
|
|
| Inp | 785.90 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 773.00 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 786.00 | NIST | |
| Inp | 785.90 | NIST | |
| Tboil | 387.00 | K | Relay (1.0) Calculated Property |
| Tc | 563.56 | K | Relay (1.0) Calculated Property |
| Tfus | 167.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.445 | 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 | [161.34; 401.20] | 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 | -1.82570e+01 | |||
| Coefficient B | 7.83760e-01 | |||
| Coefficient C | -4.97500e-04 | |||
| Coefficient D | 1.33200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 161.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 202.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 239.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 271.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 300.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 325.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 347.91 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 367.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 385.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 401.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [283.64; 421.28] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38196e+01 | |||
| Coefficient B | -3.15446e+03 | |||
| Coefficient C | -5.05240e+01 | |||
| Temperature range, min. | 283.64 | |||
| Temperature range, max. | 421.28 | |||
| Pvap | 1.33 | kPa | 283.64 | Calculated Property |
| Pvap | 3.07 | kPa | 298.93 | Calculated Property |
| Pvap | 6.41 | kPa | 314.23 | Calculated Property |
| Pvap | 12.34 | kPa | 329.52 | Calculated Property |
| Pvap | 22.21 | kPa | 344.81 | Calculated Property |
| Pvap | 37.72 | kPa | 360.11 | Calculated Property |
| Pvap | 60.94 | kPa | 375.40 | Calculated Property |
| Pvap | 94.29 | kPa | 390.69 | Calculated Property |
| Pvap | 140.52 | kPa | 405.99 | Calculated Property |
| Pvap | 202.63 | kPa | 421.28 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Ethyl-3-hexene.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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