- InChI
- InChI=1S/C18H29NO4/c1-5-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(12(2)3)18(22)23-4/h6-7,12-14,17H,5,8-11H2,1-4H3,(H,19,21)/b7-6-/t13-,14+,17?/m0/s1
- InChI Key
- GDPPAUUXPQZOBY-JKVOCJEQSA-N
- Formula
- C18H29NO4
- SMILES
-
CCC=CCC1C(=O)CCC1CC(=O)NC(C(=O
)OC)C(C)C - Molecular Weight1
- 323.43
- 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° | -191.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -709.66 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 39.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.38 | kJ/mol | Joback Calculated Property |
| log10WS | -3.60 | Crippen Calculated Property | |
| logPoct/wat | 2.642 | Crippen Calculated Property | |
| McVol | 269.880 | ml/mol | McGowan Calculated Property |
| Pc | 1509.33 | kPa | Joback Calculated Property |
| Inp | 2291.00 | NIST | |
| Tboil | 873.28 | K | Joback Calculated Property |
| Tc | 1086.95 | K | Joback Calculated Property |
| Tfus | 507.17 | K | Joback Calculated Property |
| Vc | 1.024 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [888.39; 967.37] | J/mol×K | [873.28; 1086.95] | 
|
| Cp,gas | 888.39 | J/mol×K | 873.28 | Joback Calculated Property |
| Cp,gas | 904.91 | J/mol×K | 908.89 | Joback Calculated Property |
| Cp,gas | 920.05 | J/mol×K | 944.50 | Joback Calculated Property |
| Cp,gas | 933.85 | J/mol×K | 980.12 | Joback Calculated Property |
| Cp,gas | 946.32 | J/mol×K | 1015.73 | Joback Calculated Property |
| Cp,gas | 957.48 | J/mol×K | 1051.34 | Joback Calculated Property |
| Cp,gas | 967.37 | J/mol×K | 1086.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (+)-Jasmonic acid - (S)-Val conjugate, methyl ester.
Sources
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