- InChI
- InChI=1S/C13H22O/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10,14H,3-9H2,1-2H3
- InChI Key
- RVWLWJAOIBEWAV-UHFFFAOYSA-N
- Formula
- C13H22O
- SMILES
- CC12CC3CC(C)(C1)CC(CO)(C3)C2
- Molecular Weight1
- 194.31
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -381.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.975 | Crippen Calculated Property | |
| McVol | 167.320 | ml/mol | McGowan Calculated Property |
| Pc | 2899.85 | kPa | Joback Calculated Property |
| Inp | [1425.00; 1471.00] |
|
|
| Inp | 1425.00 | NIST | |
| Inp | 1445.00 | NIST | |
| Inp | 1459.00 | NIST | |
| Inp | 1471.00 | NIST | |
| Inp | 1425.00 | NIST | |
| I | [2017.00; 2032.00] |
|
|
| I | 2017.00 | NIST | |
| I | 2032.00 | NIST | |
| I | 2017.00 | NIST | |
| Tboil | 546.32 | K | Relay (1.0) Calculated Property |
| Tc | 790.31 | K | Relay (1.0) Calculated Property |
| Tfus | 355.89 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [485.07; 581.02] | J/mol×K | [609.56; 823.34] |
|
| Cp,gas | 485.07 | J/mol×K | 609.56 | Joback Calculated Property |
| Cp,gas | 502.30 | J/mol×K | 645.19 | Joback Calculated Property |
| Cp,gas | 518.57 | J/mol×K | 680.82 | Joback Calculated Property |
| Cp,gas | 534.23 | J/mol×K | 716.45 | Joback Calculated Property |
| Cp,gas | 549.63 | J/mol×K | 752.08 | Joback Calculated Property |
| Cp,gas | 565.11 | J/mol×K | 787.71 | Joback Calculated Property |
| Cp,gas | 581.02 | J/mol×K | 823.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-dimethyl-1-hydroxymethyladamantane.
Sources
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