- InChI
- InChI=1S/C13H18O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-6H,7-8H2,1-4H3
- InChI Key
- YTAQPZUVJBPHEJ-UHFFFAOYSA-N
- Formula
- C13H18O
- SMILES
- CC(=O)CCc1c(C)ccc(C)c1C
- Molecular Weight1
- 190.28
- CAS
- 58720-40-4
- Other Names
-
- 4-(2,3,6-Trimethylphenyl)-2-butanone
- 4-(2,3,6-Trimethylphenyl)butan-2-one
- ω : Acentric Factor.
- 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).
- 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 | 0.5452 | Relay (1.0) Calculated Property | |
| ΔfG° | 13.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -207.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.133 | Crippen Calculated Property | |
| McVol | 171.840 | ml/mol | McGowan Calculated Property |
| Pc | 2231.30 | kPa | Joback Calculated Property |
| Inp | [1445.00; 1445.00] |
|
|
| Inp | 1445.00 | NIST | |
| Inp | 1445.00 | NIST | |
| I | [2193.00; 2193.00] |
|
|
| I | 2193.00 | NIST | |
| I | 2193.00 | NIST | |
| Tboil | 557.70 | K | Relay (1.0) Calculated Property |
| Tc | 769.43 | K | Relay (1.0) Calculated Property |
| Tfus | 330.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.612 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [416.32; 497.26] | J/mol×K | [592.33; 800.18] |
|
| Cp,gas | 416.32 | J/mol×K | 592.33 | Joback Calculated Property |
| Cp,gas | 431.75 | J/mol×K | 626.97 | Joback Calculated Property |
| Cp,gas | 446.37 | J/mol×K | 661.61 | Joback Calculated Property |
| Cp,gas | 460.21 | J/mol×K | 696.26 | Joback Calculated Property |
| Cp,gas | 473.29 | J/mol×K | 730.90 | Joback Calculated Property |
| Cp,gas | 485.63 | J/mol×K | 765.54 | Joback Calculated Property |
| Cp,gas | 497.26 | J/mol×K | 800.18 | Joback Calculated Property |
| η | [0.0001974; 0.0013712] | Pa×s | [350.18; 592.33] |
|
| η | 0.0013712 | Pa×s | 350.18 | Joback Calculated Property |
| η | 0.0008401 | Pa×s | 390.54 | Joback Calculated Property |
| η | 0.0005641 | Pa×s | 430.90 | Joback Calculated Property |
| η | 0.0004056 | Pa×s | 471.25 | Joback Calculated Property |
| η | 0.0003072 | Pa×s | 511.61 | Joback Calculated Property |
| η | 0.0002423 | Pa×s | 551.97 | Joback Calculated Property |
| η | 0.0001974 | Pa×s | 592.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Butanone,1-(2,3,6-trimethylphenyl)-.
Sources
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