Chemical Properties of Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro- (CAS 81-15-2)

InChI

InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3

InChI Key

XMWRWTSZNLOZFN-UHFFFAOYSA-N

Formula

C12H15N3O6

SMILES

Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]

Molecular Weight¹

297.26

CAS

81-15-2

Other Names

• 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene
• 2,4,6-Trinitro-1,3-dimethyl-5-t-butylbenzene
• 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene
• 2,4,6-Trinitro-5-tert-butyl-m-xylene
• 2,4,6-trinitro-3,5-dimethyl-tert-butylbenzene
• 5-t-Butyl-2,4,6-trinitro-m-xylene
• 5-tert-Butyl-2,4,6-trinitro-m-xylene
• 5-tert-Butyl-2,4,6-trinitroxylene
• Benzene, 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-
• Musk xylene
• Musk xylol
• NSC 59844
• m-xylene, 5-tert-butyl-2,4,6-trinitro-
• xylene musk

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.60	kJ/mol	Joback Calculated Property
logPoct/wat	3.326		Crippen Calculated Property
McVol	208.440	ml/mol	McGowan Calculated Property
Inp	[1811.00; 1843.00]
Inp	1843.00		NIST
Inp	1843.00		NIST
Inp	1813.60		NIST
Inp	1811.00		NIST
Inp	1813.60		NIST
Tfus	405.08	K	Relay (1.0) Calculated Property

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, Log10 of Water solubility in mol/l 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	[639.87; 687.36]	J/mol×K	[977.83; 1251.52]
Cp,gas	639.87	J/mol×K	977.83	Joback Calculated Property
Cp,gas	649.86	J/mol×K	1023.45	Joback Calculated Property
Cp,gas	658.89	J/mol×K	1069.06	Joback Calculated Property
Cp,gas	667.06	J/mol×K	1114.68	Joback Calculated Property
Cp,gas	674.47	J/mol×K	1160.29	Joback Calculated Property
Cp,gas	681.20	J/mol×K	1205.91	Joback Calculated Property
Cp,gas	687.36	J/mol×K	1251.52	Joback Calculated Property
ΔfusH	20.79	kJ/mol	386.70	NIST
ΔsubH	100.40	kJ/mol	330.00	NIST

Similar Compounds

Find more compounds similar to Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-.

Mixtures

• Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro- + Methyl Alcohol
• Ethanol + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• 2-Propanol + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• 1-Butanol + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• Cyclohexane + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• n-Hexane + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• Heptane + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• N,N-Dimethylacetamide + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• Ethyl Acetate + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• Tetrahydrofuran + Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
• Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro- + Water

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 solubility and solution thermodynamics of musk xylene in different pure solvents
• 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. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.