- InChI
- InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3
- InChI Key
- XEAIHUDTEINXFG-UHFFFAOYSA-N
- Formula
- C7H12O2
- SMILES
- CCC=CCC(=O)OC
- Molecular Weight1
- 128.17
- CAS
- 2396-78-3
- Other Names
-
- Methyl 3-hexenoate
- methyl hex-3-enoate
- 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).
- 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).
- 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 | 0.3588 | Relay (1.0) Calculated Property | |
| ΔfG° | -145.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -418.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.516 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3114.04 | kPa | Joback Calculated Property |
| Inp | [933.00; 936.00] |
|
|
| Inp | 933.00 | NIST | |
| Inp | 936.00 | NIST | |
| I | 1234.00 | NIST | |
| Tboil | 410.75 | K | Relay (1.0) Calculated Property |
| Tc | 599.02 | K | Relay (1.0) Calculated Property |
| Tfus | 188.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.404 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.68; 280.80] | J/mol×K | [440.01; 625.03] |
|
| Cp,gas | 222.68 | J/mol×K | 440.01 | Joback Calculated Property |
| Cp,gas | 233.44 | J/mol×K | 470.85 | Joback Calculated Property |
| Cp,gas | 243.76 | J/mol×K | 501.68 | Joback Calculated Property |
| Cp,gas | 253.64 | J/mol×K | 532.52 | Joback Calculated Property |
| Cp,gas | 263.10 | J/mol×K | 563.36 | Joback Calculated Property |
| Cp,gas | 272.15 | J/mol×K | 594.20 | Joback Calculated Property |
| Cp,gas | 280.80 | J/mol×K | 625.03 | Joback Calculated Property |
| η | [0.0002208; 0.0029377] | Pa×s | [235.73; 440.01] |
|
| η | 0.0029377 | Pa×s | 235.73 | Joback Calculated Property |
| η | 0.0014537 | Pa×s | 269.78 | Joback Calculated Property |
| η | 0.0008422 | Pa×s | 303.82 | Joback Calculated Property |
| η | 0.0005447 | Pa×s | 337.87 | Joback Calculated Property |
| η | 0.0003815 | Pa×s | 371.92 | Joback Calculated Property |
| η | 0.0002837 | Pa×s | 405.96 | Joback Calculated Property |
| η | 0.0002208 | Pa×s | 440.01 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [338.15; 438.86] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.89075e+01 | |||
| Coefficient B | -5.07474e+03 | |||
| Coefficient C | -6.56080e+01 | |||
| Temperature range, min. | 338.15 | |||
| Temperature range, max. | 438.86 | |||
| Pvap | 1.33 | kPa | 338.15 | Calculated Property |
| Pvap | 2.78 | kPa | 349.34 | Calculated Property |
| Pvap | 5.48 | kPa | 360.53 | Calculated Property |
| Pvap | 10.27 | kPa | 371.72 | Calculated Property |
| Pvap | 18.43 | kPa | 382.91 | Calculated Property |
| Pvap | 31.78 | kPa | 394.10 | Calculated Property |
| Pvap | 52.87 | kPa | 405.29 | Calculated Property |
| Pvap | 85.14 | kPa | 416.48 | Calculated Property |
| Pvap | 133.13 | kPa | 427.67 | Calculated Property |
| Pvap | 202.65 | kPa | 438.86 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexenoic acid, methyl ester.
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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