- InChI
- InChI=1S/C22H29NO4/c1-3-4-6-11-18-17(12-13-20(18)24)15-21(25)23-19(22(26)27-2)14-16-9-7-5-8-10-16/h4-10,17-19H,3,11-15H2,1-2H3,(H,23,25)/b6-4-/t17-,18-,19?/m1/s1
- InChI Key
- JFDVKJZZXXFJEY-DYCGSOJJSA-N
- Formula
- C22H29NO4
- SMILES
-
CCC=CCC1C(=O)CCC1CC(=O)NC(Cc1c
cccc1)C(=O)OC - Molecular Weight1
- 371.47
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -42.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -550.41 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 47.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.94 | kJ/mol | Joback Calculated Property |
| log10WS | -4.62 | Crippen Calculated Property | |
| logPoct/wat | 3.229 | Crippen Calculated Property | |
| McVol | 302.480 | ml/mol | McGowan Calculated Property |
| Pc | 1440.25 | kPa | Joback Calculated Property |
| Inp | [2716.00; 2722.00] |
|
|
| Inp | 2716.00 | NIST | |
| Inp | 2722.00 | NIST | |
| Tboil | 991.92 | K | Joback Calculated Property |
| Tc | 1225.51 | K | Joback Calculated Property |
| Tfus | 593.67 | K | Joback Calculated Property |
| Vc | 1.145 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1025.23; 1086.55] | J/mol×K | [991.92; 1225.51] |
|
| Cp,gas | 1025.23 | J/mol×K | 991.92 | Joback Calculated Property |
| Cp,gas | 1039.26 | J/mol×K | 1030.85 | Joback Calculated Property |
| Cp,gas | 1051.69 | J/mol×K | 1069.78 | Joback Calculated Property |
| Cp,gas | 1062.58 | J/mol×K | 1108.72 | Joback Calculated Property |
| Cp,gas | 1071.98 | J/mol×K | 1147.65 | Joback Calculated Property |
| Cp,gas | 1079.95 | J/mol×K | 1186.58 | Joback Calculated Property |
| Cp,gas | 1086.55 | J/mol×K | 1225.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (-)-Jasmonic acid, - (S)-Phe conjugate, methyl ester.
Sources
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