- 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
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Ttriple : Triple Point Temperature (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 | 0.8102 | Relay (1.0) Calculated Property | |
| ΔfG° | 76.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -226.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) 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 |
| Pc | 2066.12 | kPa | Joback Calculated Property |
| Inp | [1922.20; 1942.80] |
|
|
| Inp | 1942.80 | NIST | |
| Inp | 1922.20 | NIST | |
| Inp | 1925.00 | NIST | |
| Inp | 1942.80 | NIST | |
| Tboil | 577.05 | K | Relay (1.0) Calculated Property |
| Tc | 891.51 | K | Relay (1.0) Calculated Property |
| Tfus | 419.72 | 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 |
| Vc | 0.775 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [671.19; 726.88] | J/mol×K | [925.62; 1180.03] |
|
| Cp,gas | 671.19 | J/mol×K | 925.62 | Joback Calculated Property |
| Cp,gas | 682.76 | J/mol×K | 968.02 | Joback Calculated Property |
| Cp,gas | 693.33 | J/mol×K | 1010.42 | Joback Calculated Property |
| Cp,gas | 702.95 | J/mol×K | 1052.82 | Joback Calculated Property |
| Cp,gas | 711.70 | J/mol×K | 1095.22 | Joback Calculated Property |
| Cp,gas | 719.65 | J/mol×K | 1137.63 | Joback Calculated Property |
| Cp,gas | 726.88 | J/mol×K | 1180.03 | 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 + 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
- Musk ketone + Water
Sources
- Cheméo Relay (1.0)
- 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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