- InChI
- InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6-
- InChI Key
- PYLMCYQHBRSDND-VURMDHGXSA-N
- Formula
- C8H14O
- SMILES
- CCCC=C(C=O)CC
- Molecular Weight1
- 126.20
- CAS
- 645-62-5
- Other Names
-
- 2-Ethyl-2-hexen-1-al
- 2-Ethyl-2-hexenal
- 2-Ethyl-3-propylacrolein
- 2-Ethylhexenal
- 2-ethylhex-2-enal
- Acrolein, 2-ethyl-3-propyl-
- NSC 4787
- «alpha»-Ethyl-2-hexenal
- «alpha»-Ethyl-«beta»-n-propylacrolein
- «alpha»-Ethyl-«beta»-propylacrolein
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid 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°liquid : Liquid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3958 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4887.62 ± 0.71 | kJ/mol | NIST |
| ΔfG° | -11.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -201.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -261.30 ± 0.71 | kJ/mol | NIST |
| ΔfusH° | 17.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.322 | Crippen Calculated Property | |
| McVol | 120.850 | ml/mol | McGowan Calculated Property |
| Pc | 2906.11 | kPa | Joback Calculated Property |
| Inp | [964.00; 1031.00] |
|
|
| Inp | 968.00 | NIST | |
| Inp | 987.00 | NIST | |
| Inp | 1027.00 | NIST | |
| Inp | 1031.00 | NIST | |
| Inp | 1011.00 | NIST | |
| Inp | 964.00 | NIST | |
| Inp | 1007.00 | NIST | |
| Inp | 1011.00 | NIST | |
| I | [1330.00; 1336.00] |
|
|
| I | 1330.00 | NIST | |
| I | 1336.00 | NIST | |
| Tboil | [441.65; 450.20] | K |
|
| Tboil | 450.20 ± 0.30 | K | NIST |
| Tboil | 444.65 ± 3.00 | K | NIST |
| Tboil | 445.15 ± 2.00 | K | NIST |
| Tboil | 441.65 ± 2.00 | K | NIST |
| Tc | 637.38 | K | Relay (1.0) Calculated Property |
| Tfus | 197.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.447 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 48.40 | kJ/mol | 387.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 345.50 ± 1.50 | K | 4.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [166.25; 391.98] | 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 | -6.85700e+00 | |||
| Coefficient B | 7.58240e-01 | |||
| Coefficient C | -4.90500e-04 | |||
| Coefficient D | 1.31100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 166.25 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 240.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 271.57 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 298.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 322.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 361.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 377.50 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 391.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [335.52; 478.27] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48064e+01 | |||
| Coefficient B | -3.91694e+03 | |||
| Coefficient C | -6.57360e+01 | |||
| Temperature range, min. | 335.52 | |||
| Temperature range, max. | 478.27 | |||
| Pvap | 1.33 | kPa | 335.52 | Calculated Property |
| Pvap | 2.99 | kPa | 351.38 | Calculated Property |
| Pvap | 6.14 | kPa | 367.24 | Calculated Property |
| Pvap | 11.76 | kPa | 383.10 | Calculated Property |
| Pvap | 21.15 | kPa | 398.96 | Calculated Property |
| Pvap | 36.09 | kPa | 414.83 | Calculated Property |
| Pvap | 58.77 | kPa | 430.69 | Calculated Property |
| Pvap | 91.89 | kPa | 446.55 | Calculated Property |
| Pvap | 138.64 | kPa | 462.41 | Calculated Property |
| Pvap | 202.66 | kPa | 478.27 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexenal, 2-ethyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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