- InChI
- InChI=1S/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3/t15?,16-,17?,19+,20?,21+/m1/s1
- InChI Key
- DWTRNJFPDXIFSY-LRKWXFOHSA-N
- Formula
- C21H32O2
- SMILES
-
C=C1CC23CCC4C(C)(C(=O)OC)CCCC4
(C)C2CCC1C3 - Molecular Weight1
- 316.48
- 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° | 107.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -365.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.92 | kJ/mol | Joback Calculated Property |
| log10WS | -5.46 | Crippen Calculated Property | |
| logPoct/wat | 5.128 | Crippen Calculated Property | |
| McVol | 266.450 | ml/mol | McGowan Calculated Property |
| Pc | 1625.91 | kPa | Joback Calculated Property |
| Inp | 2269.00 | NIST | |
| Tboil | 790.75 | K | Joback Calculated Property |
| Tc | 1029.43 | K | Joback Calculated Property |
| Tfus | 533.17 | K | Joback Calculated Property |
| Vc | 1.008 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [890.86; 1064.01] | J/mol×K | [790.75; 1029.43] | 
|
| Cp,gas | 890.86 | J/mol×K | 790.75 | Joback Calculated Property |
| Cp,gas | 917.63 | J/mol×K | 830.53 | Joback Calculated Property |
| Cp,gas | 944.60 | J/mol×K | 870.31 | Joback Calculated Property |
| Cp,gas | 972.25 | J/mol×K | 910.09 | Joback Calculated Property |
| Cp,gas | 1001.05 | J/mol×K | 949.87 | Joback Calculated Property |
| Cp,gas | 1031.48 | J/mol×K | 989.65 | Joback Calculated Property |
| Cp,gas | 1064.01 | J/mol×K | 1029.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to methyl (4«beta»)-kaur-16-en-18-oate.
Sources
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