- InChI
- InChI=1S/C11H12O3/c1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h4-6H,1-3H3
- InChI Key
- KLQJKXDFHGURBO-UHFFFAOYSA-N
- Formula
- C11H12O3
- SMILES
- CC(C)(C)c1ccc2oc(=O)oc2c1
- Molecular Weight1
- 192.21
- CAS
- 54815-21-3
- Other Names
-
- 5-Tert-butyl-1,3-benzodioxol-2-one
- 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).
- 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 | 0.5119 | Relay (... Calculated Property | |
| ΔfG° | -185.42 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -452.25 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 72.38 | kJ/mol | Relay (... Calculated Property |
| IE | 9.09 | eV | Relay (... Calculated Property |
| log10WS | -4.28 | Relay (... Calculated Property | |
| logPoct/wat | 2.683 | Crippen Calculated Property | |
| McVol | 144.540 | ml/mol | McGowan Calculated Property |
| Pc | 2591.07 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 570.28 | K | Relay (... Calculated Property |
| Tc | 753.80 | K | Relay (... Calculated Property |
| Tfus | 335.71 | K | Relay (... Calculated Property |
| Vc | 0.558 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Benzodioxol-2-one, 5-(1,1-dimethylethyl)-.
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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