- InChI
- InChI=1S/C13H16O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h5-7H,1,8H2,2-4H3
- InChI Key
- KBGDCKHDBZJUKE-UHFFFAOYSA-N
- Formula
- C13H16O
- SMILES
- C=CC(=O)Cc1c(C)ccc(C)c1C
- Molecular Weight1
- 188.27
- CAS
- 54789-45-6
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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° | 101.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -96.68 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.87 | kJ/mol | Joback Calculated Property |
| log10WS | -3.67 | Crippen Calculated Property | |
| logPoct/wat | 2.909 | Crippen Calculated Property | |
| McVol | 167.540 | ml/mol | McGowan Calculated Property |
| Pc | 2322.54 | kPa | Joback Calculated Property |
| I | 2180.00 | NIST | |
| Tboil | 589.01 | K | Joback Calculated Property |
| Tc | 801.05 | K | Joback Calculated Property |
| Tfus | 348.42 | K | Joback Calculated Property |
| Vc | 0.642 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [395.63; 472.76] | J/mol×K | [589.01; 801.05] | 
|
| Cp,gas | 395.63 | J/mol×K | 589.01 | Joback Calculated Property |
| Cp,gas | 410.42 | J/mol×K | 624.35 | Joback Calculated Property |
| Cp,gas | 424.41 | J/mol×K | 659.69 | Joback Calculated Property |
| Cp,gas | 437.61 | J/mol×K | 695.03 | Joback Calculated Property |
| Cp,gas | 450.05 | J/mol×K | 730.37 | Joback Calculated Property |
| Cp,gas | 461.76 | J/mol×K | 765.71 | Joback Calculated Property |
| Cp,gas | 472.76 | J/mol×K | 801.05 | Joback Calculated Property |
| η | [0.0002037; 0.0013218] | Pa×s | [348.42; 589.01] |
|
| η | 0.0013218 | Pa×s | 348.42 | Joback Calculated Property |
| η | 0.0008240 | Pa×s | 388.52 | Joback Calculated Property |
| η | 0.0005612 | Pa×s | 428.62 | Joback Calculated Property |
| η | 0.0004082 | Pa×s | 468.72 | Joback Calculated Property |
| η | 0.0003122 | Pa×s | 508.81 | Joback Calculated Property |
| η | 0.0002483 | Pa×s | 548.91 | Joback Calculated Property |
| η | 0.0002037 | Pa×s | 589.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-(2,3,6-trimethylphenyl)-3-buten-2-one.
Sources
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