- 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.
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 | 408.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| 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 |
|---|---|---|---|---|
| ΔfusH | 23.81 | kJ/mol | 408.50 | NIST |
| ΔsubH | 107.90 | kJ/mol | 323.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [311.78; 690.82] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.16200e+01 | |||
| Coefficient B | 1.25404e+00 | |||
| Coefficient C | -7.43700e-04 | |||
| Coefficient D | 1.58860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 311.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 379.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 439.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 492.11 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 538.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 578.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 613.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 643.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 669.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 690.82 | J/mol×K | 1000.00 | Calculated Property |
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
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
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