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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	223.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-152.86	kJ/mol	Joback Calculated Property
ΔfusH°	45.60	kJ/mol	Joback Calculated Property
ΔvapH°	96.37	kJ/mol	Joback Calculated Property
log10WS	-5.69		Crippen Calculated Property
logPoct/wat	3.326		Crippen Calculated Property
McVol	208.440	ml/mol	McGowan Calculated Property
Pc	2358.78	kPa	Joback Calculated Property
Inp	[1811.00; 1843.00]
Inp	1843.00		NIST
Inp	1813.60		NIST
Inp	1813.60		NIST
Inp	1811.00		NIST
Inp	1813.60		NIST
Tboil	977.83	K	Joback Calculated Property
Tc	1251.52	K	Joback Calculated Property
Tfus	747.27	K	Joback Calculated Property
Vc	0.835	m3/kmol	Joback Calculated Property

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-
• Isopropyl Alcohol + 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

• 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

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