- InChI
- InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
- InChI Key
- XXHDAWYDNSXJQM-ONEGZZNKSA-N
- Formula
- C6H10O2
- SMILES
- CCC=CCC(=O)O
- Molecular Weight1
- 114.14
- CAS
- 1577-18-0
- Other Names
-
- (E)-3-Hexenoic acid
- 3(E)-hexenoic acid
- 3-Hexenoic acid, (3E)-
- trans-3-Hexenoic Acid
- trans-Hex-3-enoic acid
- 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).
- 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 | 0.5967 | Relay (1.0) Calculated Property | |
| ΔfG° | -264.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -438.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.427 | Crippen Calculated Property | |
| McVol | 98.540 | ml/mol | McGowan Calculated Property |
| Pc | 3659.77 | kPa | Joback Calculated Property |
| Inp | [1021.00; 1021.00] |
|
|
| Inp | 1021.00 | NIST | |
| Inp | 1021.00 | NIST | |
| I | [1909.00; 1969.00] |
|
|
| I | 1930.00 | NIST | |
| I | 1929.00 | NIST | |
| I | 1957.00 | NIST | |
| I | 1969.00 | NIST | |
| I | 1909.00 | NIST | |
| I | 1948.00 | NIST | |
| I | 1924.00 | NIST | |
| I | 1930.00 | NIST | |
| I | 1930.00 | NIST | |
| Tboil | 469.81 | K | Relay (1.0) Calculated Property |
| Tc | 660.53 | K | Relay (1.0) Calculated Property |
| Tfus | 251.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.353 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [208.45; 257.54] | J/mol×K | [486.55; 684.58] |
|
| Cp,gas | 208.45 | J/mol×K | 486.55 | Joback Calculated Property |
| Cp,gas | 217.88 | J/mol×K | 519.56 | Joback Calculated Property |
| Cp,gas | 226.78 | J/mol×K | 552.56 | Joback Calculated Property |
| Cp,gas | 235.16 | J/mol×K | 585.57 | Joback Calculated Property |
| Cp,gas | 243.06 | J/mol×K | 618.57 | Joback Calculated Property |
| Cp,gas | 250.51 | J/mol×K | 651.58 | Joback Calculated Property |
| Cp,gas | 257.54 | J/mol×K | 684.58 | Joback Calculated Property |
| η | [0.0002454; 0.0015581] | Pa×s | [312.90; 486.55] |
|
| η | 0.0015581 | Pa×s | 312.90 | Joback Calculated Property |
| η | 0.0010050 | Pa×s | 341.84 | Joback Calculated Property |
| η | 0.0006941 | Pa×s | 370.78 | Joback Calculated Property |
| η | 0.0005058 | Pa×s | 399.73 | Joback Calculated Property |
| η | 0.0003847 | Pa×s | 428.67 | Joback Calculated Property |
| η | 0.0003029 | Pa×s | 457.61 | Joback Calculated Property |
| η | 0.0002454 | Pa×s | 486.55 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 391.70 | K | 2.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [366.92; 519.91] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49002e+01 | |||
| Coefficient B | -4.26704e+03 | |||
| Coefficient C | -7.49100e+01 | |||
| Temperature range, min. | 366.92 | |||
| Temperature range, max. | 519.91 | |||
| Pvap | 1.33 | kPa | 366.92 | Calculated Property |
| Pvap | 2.98 | kPa | 383.92 | Calculated Property |
| Pvap | 6.12 | kPa | 400.92 | Calculated Property |
| Pvap | 11.71 | kPa | 417.92 | Calculated Property |
| Pvap | 21.06 | kPa | 434.92 | Calculated Property |
| Pvap | 35.94 | kPa | 451.91 | Calculated Property |
| Pvap | 58.57 | kPa | 468.91 | Calculated Property |
| Pvap | 91.67 | kPa | 485.91 | Calculated Property |
| Pvap | 138.45 | kPa | 502.91 | Calculated Property |
| Pvap | 202.63 | kPa | 519.91 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexenoic acid, (E)-.
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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