- 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° | -222.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -418.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.86 | 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 | 2976.29 | 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 | 603.83 | K | Relay (1.0) Calculated Property |
| Tfus | 187.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.410 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.31; 357.99] | 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 | 7.75200e+00 | |||
| Coefficient B | 6.34040e-01 | |||
| Coefficient C | -3.46200e-04 | |||
| Coefficient D | 6.24000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 191.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 251.09 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 275.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 297.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 316.54 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 332.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 346.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 357.99 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058088; 0.0002089] | Pa×s | [205.90; 422.48] |
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 | -1.16346e+01 | |||
| Coefficient B | 1.33552e+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. | 205.90 | |||
| Temperature range, max. | 422.48 | |||
| η | 0.0058088 | Pa×s | 205.90 | Calculated Property |
| η | 0.0029465 | Pa×s | 229.96 | Calculated Property |
| η | 0.0016997 | Pa×s | 254.03 | Calculated Property |
| η | 0.0010784 | Pa×s | 278.09 | Calculated Property |
| η | 0.0007357 | Pa×s | 302.16 | Calculated Property |
| η | 0.0005310 | Pa×s | 326.22 | Calculated Property |
| η | 0.0004008 | Pa×s | 350.29 | Calculated Property |
| η | 0.0003137 | Pa×s | 374.35 | Calculated Property |
| η | 0.0002529 | Pa×s | 398.42 | Calculated Property |
| η | 0.0002089 | Pa×s | 422.48 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [338.15; 438.86] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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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