![(1S,4R,5R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-yl acetate](/cid/85-131-2/1S-4R-5R-1-3-3-Trimethyl-2-oxabicyclo-2-2-2-octan-5-yl-acetate.png "(1S,4R,5R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-yl acetate")
- InChI
- InChI=1S/C12H20O3/c1-8(13)14-10-7-12(4)6-5-9(10)11(2,3)15-12/h9-10H,5-7H2,1-4H3
- InChI Key
- LUYHJKNQBUWCNY-UHFFFAOYSA-N
- Formula
- C12H20O3
- SMILES
- CC(=O)OC1CC2(C)CCC1C(C)(C)O2
- Molecular Weight1
- 212.29
- CAS
- 81781-24-0
- 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° | -198.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -544.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.22 | kJ/mol | Joback Calculated Property |
| log10WS | -2.68 | Crippen Calculated Property | |
| logPoct/wat | 2.286 | Crippen Calculated Property | |
| McVol | 171.530 | ml/mol | McGowan Calculated Property |
| Pc | 2502.50 | kPa | Joback Calculated Property |
| Inp | [1343.40; 1343.40] |
|
|
| Inp | 1343.40 | NIST | |
| Inp | 1343.40 | NIST | |
| Tboil | 590.36 | K | Joback Calculated Property |
| Tc | 811.40 | K | Joback Calculated Property |
| Tfus | 391.89 | K | Joback Calculated Property |
| Vc | 0.644 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [472.00; 572.21] | J/mol×K | [590.36; 811.40] |
|
| Cp,gas | 472.00 | J/mol×K | 590.36 | Joback Calculated Property |
| Cp,gas | 490.68 | J/mol×K | 627.20 | Joback Calculated Property |
| Cp,gas | 508.27 | J/mol×K | 664.04 | Joback Calculated Property |
| Cp,gas | 525.00 | J/mol×K | 700.88 | Joback Calculated Property |
| Cp,gas | 541.09 | J/mol×K | 737.72 | Joback Calculated Property |
| Cp,gas | 556.75 | J/mol×K | 774.56 | Joback Calculated Property |
| Cp,gas | 572.21 | J/mol×K | 811.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (1S,4R,5R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-yl acetate.
Sources
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