- InChI
- InChI=1S/C15H22O3/c1-10(2)8-13(16)14-11(3)4-6-15(14,17)12-5-7-18-9-12/h5,7,9-11,14,17H,4,6,8H2,1-3H3/t11-,14+,15+/m0/s1
- InChI Key
- PLJLLELLRWAYEB-NILFDRSVSA-N
- Formula
- C15H22O3
- SMILES
-
CC(C)CC(=O)C1C(C)CCC1(O)c1ccoc
1 - Molecular Weight1
- 250.33
- 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.
- 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 | 0.6401 | Relay (1.0) Calculated Property | |
| ΔfG° | -170.41 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -471.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 86.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.129 | Crippen Calculated Property | |
| McVol | 205.200 | ml/mol | McGowan Calculated Property |
| Pc | 1989.29 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1764.00 | NIST | |
| Tboil | 567.14 | K | Relay (1.0) Calculated Property |
| Tc | 812.20 | K | Relay (1.0) Calculated Property |
| Tfus | 353.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.732 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Carr's ketol, TMS.
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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