- InChI
- InChI=1S/C22H36O2/c1-16(12-15-24-18(3)23)8-10-19-17(2)9-11-20-21(4,5)13-7-14-22(19,20)6/h9,12,19-20H,7-8,10-11,13-15H2,1-6H3/b16-12+/t19-,20?,22+/m0/s1
- InChI Key
- DEKPALIRJFSIQW-ZPUHZNKNSA-N
- Formula
- C22H36O2
- SMILES
-
CC(=O)OCC=C(C)CCC1C(C)=CCC2C(C
)(C)CCCC12C - Molecular Weight1
- 332.52
- 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.
- I : 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 | 0.5407 | Relay (1.0) Calculated Property | |
| ΔfG° | 39.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -569.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.075 | Crippen Calculated Property | |
| McVol | 297.960 | ml/mol | McGowan Calculated Property |
| Pc | 1255.70 | kPa | Joback Calculated Property |
| Inp | 2393.00 | NIST | |
| I | 2561.00 | NIST | |
| Tboil | 624.50 | K | Relay (1.0) Calculated Property |
| Tc | 847.14 | K | Relay (1.0) Calculated Property |
| Tfus | 311.11 | K | Relay (1.0) Calculated Property |
| Vc | 1.013 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [963.34; 1108.62] | J/mol×K | [808.93; 1025.15] | 
|
| Cp,gas | 963.34 | J/mol×K | 808.93 | Joback Calculated Property |
| Cp,gas | 987.72 | J/mol×K | 844.97 | Joback Calculated Property |
| Cp,gas | 1011.72 | J/mol×K | 881.00 | Joback Calculated Property |
| Cp,gas | 1035.57 | J/mol×K | 917.04 | Joback Calculated Property |
| Cp,gas | 1059.52 | J/mol×K | 953.08 | Joback Calculated Property |
| Cp,gas | 1083.79 | J/mol×K | 989.11 | Joback Calculated Property |
| Cp,gas | 1108.62 | J/mol×K | 1025.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to labd-7,13(E)-dien-15-yl acetate.
Sources
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