- InChI
- InChI=1S/C12H18O3/c1-8(13)15-12-5-3-9-6-11(14)4-2-10(9)7-12/h9-10,12H,2-7H2,1H3/t9?,10?,12-/m0/s1
- InChI Key
- DAQCRVQCGFADLY-CBINBANVSA-N
- Formula
- C12H18O3
- SMILES
- CC(=O)OC1CCC2CC(=O)CCC2C1
- Molecular Weight1
- 210.27
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -240.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -572.89 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.91 | kJ/mol | Joback Calculated Property |
| log10WS | -2.41 | Crippen Calculated Property | |
| logPoct/wat | 2.087 | Crippen Calculated Property | |
| McVol | 167.230 | ml/mol | McGowan Calculated Property |
| Pc | 2597.78 | kPa | Joback Calculated Property |
| Inp | [1617.00; 1617.00] |
|
|
| Inp | 1617.00 | NIST | |
| Inp | 1617.00 | NIST | |
| I | 2501.00 | NIST | |
| Tboil | 643.96 | K | Joback Calculated Property |
| Tc | 877.91 | K | Joback Calculated Property |
| Tfus | 382.94 | K | Joback Calculated Property |
| Vc | 0.620 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [481.19; 583.88] | J/mol×K | [643.96; 877.91] |
|
| Cp,gas | 481.19 | J/mol×K | 643.96 | Joback Calculated Property |
| Cp,gas | 501.67 | J/mol×K | 682.95 | Joback Calculated Property |
| Cp,gas | 520.80 | J/mol×K | 721.94 | Joback Calculated Property |
| Cp,gas | 538.58 | J/mol×K | 760.93 | Joback Calculated Property |
| Cp,gas | 555.02 | J/mol×K | 799.93 | Joback Calculated Property |
| Cp,gas | 570.12 | J/mol×K | 838.92 | Joback Calculated Property |
| Cp,gas | 583.88 | J/mol×K | 877.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2«alpha»-acetyloxy-trans-decalin-6-one.
Sources
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