- InChI
- InChI=1S/C19H31NO4/c1-5-7-8-9-15-14(10-11-16(15)21)12-17(22)20-18(13(3)6-2)19(23)24-4/h7-8,13-15,18H,5-6,9-12H2,1-4H3,(H,20,22)/b8-7-
- InChI Key
- YAGOAONRDWKQSK-FPLPWBNLSA-N
- Formula
- C19H31NO4
- SMILES
-
CCC=CCC1C(=O)CCC1CC(=O)NC(C(=O
)OC)C(C)CC - Molecular Weight1
- 337.45
- 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° | -182.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -730.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.60 | kJ/mol | Joback Calculated Property |
| log10WS | -4.02 | Crippen Calculated Property | |
| logPoct/wat | 3.032 | Crippen Calculated Property | |
| McVol | 283.970 | ml/mol | McGowan Calculated Property |
| Pc | 1402.74 | kPa | Joback Calculated Property |
| Inp | [2348.00; 2348.00] |
|
|
| Inp | 2348.00 | NIST | |
| Inp | 2348.00 | NIST | |
| Tboil | 896.16 | K | Joback Calculated Property |
| Tc | 1109.88 | K | Joback Calculated Property |
| Tfus | 518.44 | K | Joback Calculated Property |
| Vc | 1.079 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [948.27; 1026.85] | J/mol×K | [896.16; 1109.88] |
|
| Cp,gas | 948.27 | J/mol×K | 896.16 | Joback Calculated Property |
| Cp,gas | 964.81 | J/mol×K | 931.78 | Joback Calculated Property |
| Cp,gas | 979.93 | J/mol×K | 967.40 | Joback Calculated Property |
| Cp,gas | 993.68 | J/mol×K | 1003.02 | Joback Calculated Property |
| Cp,gas | 1006.06 | J/mol×K | 1038.64 | Joback Calculated Property |
| Cp,gas | 1017.11 | J/mol×K | 1074.26 | Joback Calculated Property |
| Cp,gas | 1026.85 | J/mol×K | 1109.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (-)-Jasmonic acid, Ile-conjugate # 3, methyl ester.
Sources
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