- InChI
- InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
- InChI Key
- KWKVAGQCDSHWFK-VNKDHWASSA-N
- Formula
- C7H10O2
- SMILES
- CC=CC=CC(=O)OC
- Molecular Weight1
- 126.15
- CAS
- 689-89-4
- Other Names
-
- 2,4-Hexadienoic acid, methyl ester, (E,E)-
- Sorbic acid, methyl ester, (E,E)-
- Methyl trans,trans-sorbate
- 2-trans-4-trans-Methyl sorbate
- Methyl (E,E)-sorbate
- Sorbic acid, methyl ester
- Methyl (2E,4E)-hexadienoate
- Methyl (2E,4E)-2,4-hexadienoate
- (E,E)-2,4-Hexadienoic acid methyl ester
- Methyl (E,E)-2,4-hexadienoate
- Methyl (E,E)-hexa-2,4-dienoate
- 2,4-Hexadienoic acid, methyl ester, (2E,4E)-
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -65.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -198.17 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.25 | kJ/mol | Joback Calculated Property |
| log10WS | -1.32 | Crippen Calculated Property | |
| logPoct/wat | 1.292 | Crippen Calculated Property | |
| McVol | 108.330 | ml/mol | McGowan Calculated Property |
| Pc | 3302.95 | kPa | Joback Calculated Property |
| Inp | 998.00 | NIST | |
| I | [1438.00; 1448.00] |
|
|
| I | 1438.00 | NIST | |
| I | 1444.00 | NIST | |
| I | 1448.00 | NIST | |
| Tboil | 453.20 | K | NIST |
| Tc | 638.38 | K | Joback Calculated Property |
| Tfus | 230.65 | K | Joback Calculated Property |
| Vc | 0.411 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [206.48; 261.19] | J/mol×K | [444.17; 638.38] |
|
| Cp,gas | 206.48 | J/mol×K | 444.17 | Joback Calculated Property |
| Cp,gas | 216.82 | J/mol×K | 476.54 | Joback Calculated Property |
| Cp,gas | 226.65 | J/mol×K | 508.91 | Joback Calculated Property |
| Cp,gas | 235.98 | J/mol×K | 541.28 | Joback Calculated Property |
| Cp,gas | 244.83 | J/mol×K | 573.65 | Joback Calculated Property |
| Cp,gas | 253.23 | J/mol×K | 606.02 | Joback Calculated Property |
| Cp,gas | 261.19 | J/mol×K | 638.38 | Joback Calculated Property |
| η | [0.0001838; 0.0027062] | Pa×s | [230.65; 444.17] |
|
| η | 0.0027062 | Pa×s | 230.65 | Joback Calculated Property |
| η | 0.0012812 | Pa×s | 266.24 | Joback Calculated Property |
| η | 0.0007235 | Pa×s | 301.82 | Joback Calculated Property |
| η | 0.0004609 | Pa×s | 337.41 | Joback Calculated Property |
| η | 0.0003200 | Pa×s | 373.00 | Joback Calculated Property |
| η | 0.0002368 | Pa×s | 408.58 | Joback Calculated Property |
| η | 0.0001838 | Pa×s | 444.17 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 343.20 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to Methyl sorbate.
Sources
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