- InChI
- InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
- InChI Key
- WXCMHFPAUCOJIG-UHFFFAOYSA-N
- Formula
- C14H18N2O5
- SMILES
-
CC(=O)c1c(C)c([N+](=O)[O-])c(C
(C)(C)C)c([N+](=O)[O-])c1C - Molecular Weight1
- 294.30
- CAS
- 81-14-1
- Other Names
-
- 1-(4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
- 1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene
- 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone
- 2,6-Dimethyl-3,5-dinitro-4-t-butylacetophenone
- 2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenone
- 2,6-Dinitro-3,5-dimethyl-4-acetyl-tertbutylbenzene
- 3',5'-dinitro-2',6'-dimethyl-4'-tert-butylacetophenone
- 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone
- 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
- 4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenone
- 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone
- 4-tert-Butyl-2,6-dimethyl-3,5-dinitroactophenone
- 4-tert-Butyl-3,5-dinitro-2,6-dimethylacetophenone
- Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-
- Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-
- Ketone Moschus
- Ketone musk
- NSC 15339
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 41.02 | kJ/mol | Joback Calculated Property |
| log10WS | -4.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.620 | Crippen Calculated Property | |
| McVol | 220.770 | ml/mol | McGowan Calculated Property |
| Inp | [1922.20; 1942.80] |
|
|
| Inp | 1942.80 | NIST | |
| Inp | 1922.20 | NIST | |
| Inp | 1925.00 | NIST | |
| Inp | 1942.80 | NIST | |
| Tfus | 405.08 | K | Relay (1.0) Calculated Property |
| Ttriple | 409.50 | K | Determination and Correlation of the Solubility of Musk Ketone in Pure and Binary Solvents at 273.15-313.15 K |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [671.24; 726.92] | J/mol×K | [925.82; 1180.28] |
|
| Cp,gas | 671.24 | J/mol×K | 925.82 | Joback Calculated Property |
| Cp,gas | 682.82 | J/mol×K | 968.23 | Joback Calculated Property |
| Cp,gas | 693.38 | J/mol×K | 1010.64 | Joback Calculated Property |
| Cp,gas | 702.99 | J/mol×K | 1053.05 | Joback Calculated Property |
| Cp,gas | 711.74 | J/mol×K | 1095.46 | Joback Calculated Property |
| Cp,gas | 719.69 | J/mol×K | 1137.87 | Joback Calculated Property |
| Cp,gas | 726.92 | J/mol×K | 1180.28 | Joback Calculated Property |
| ΔfusH | 23.81 | kJ/mol | 408.50 | NIST |
| ΔsubH | 107.90 | kJ/mol | 323.00 | NIST |
Similar Compounds
Find more compounds similar to Musk ketone.
Mixtures
- Musk ketone + Water
- Musk ketone + Methyl Alcohol
- Ethanol + Musk ketone
- 1-Butanol + Musk ketone
- Musk ketone + Ethyl Acetate
- Ethanol + Musk ketone + Methyl Alcohol
- Ethanol + Musk ketone + Ethyl Acetate
- 1-Butanol + Musk ketone + Ethyl Acetate
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
- Determination and Correlation of the Solubility of Musk Ketone in Pure and Binary Solvents at 273.15-313.15 K
- Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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