- InChI
- InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
- InChI Key
- TUFYVOCKVJOUIR-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- CC(C)c1ccccc(O)c1=O
- Molecular Weight1
- 164.20
- CAS
- 1946-74-3
- Other Names
-
- «alpha»-thujaplicin
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.5757 | Relay (1.0) Calculated Property | |
| ΔfG° | -127.47 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -265.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 80.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.876 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 3642.07 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1400.00; 1411.00] |
|
|
| Inp | 1400.00 | NIST | |
| Inp | 1411.00 | NIST | |
| Inp | 1410.00 | NIST | |
| I | [2120.00; 2120.00] |
|
|
| I | 2120.00 | NIST | |
| I | 2120.00 | NIST | |
| Tboil | 525.80 | K | Relay (1.0) Calculated Property |
| Tc | 763.00 | K | Relay (1.0) Calculated Property |
| Tfus | 320.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.460 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to thujaplicin.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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