- InChI
- InChI=1S/C12H18O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h4-5,9-10H,3,6-8H2,1-2H3/b5-4-/t9-,10-/m0/s1
- InChI Key
- LQBORWCRYHAYHJ-NDVXOHMPSA-N
- Formula
- C12H18O3
- SMILES
- CCC=CCC1C(=O)CCC1C(=O)OC
- Molecular Weight1
- 210.27
- ω : Acentric Factor.
- 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).
- 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).
- Inp : Non-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 | 0.4634 | Relay (1.0) Calculated Property | |
| ΔfG° | -197.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -576.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.111 | Crippen Calculated Property | |
| McVol | 173.790 | ml/mol | McGowan Calculated Property |
| Pc | 2289.32 | kPa | Joback Calculated Property |
| Inp | [1677.00; 1683.00] |
|
|
| Inp | 1677.00 | NIST | |
| Inp | 1683.00 | NIST | |
| Inp | 1683.00 | NIST | |
| Tboil | 527.13 | K | Relay (1.0) Calculated Property |
| Tc | 741.22 | K | Relay (1.0) Calculated Property |
| Tfus | 317.36 | K | Relay (1.0) Calculated Property |
| Vc | 0.583 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [470.19; 560.71] | J/mol×K | [632.84; 846.51] |
|
| Cp,gas | 470.19 | J/mol×K | 632.84 | Joback Calculated Property |
| Cp,gas | 487.70 | J/mol×K | 668.45 | Joback Calculated Property |
| Cp,gas | 504.24 | J/mol×K | 704.06 | Joback Calculated Property |
| Cp,gas | 519.80 | J/mol×K | 739.68 | Joback Calculated Property |
| Cp,gas | 534.40 | J/mol×K | 775.29 | Joback Calculated Property |
| Cp,gas | 548.03 | J/mol×K | 810.90 | Joback Calculated Property |
| Cp,gas | 560.71 | J/mol×K | 846.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-Methyl epi-jasmonate.
Sources
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