Chemical Properties of 4-TERT-BUTYL-3-METHOXY-2,6-DINITROTOLUENE

InChI

InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3

InChI Key

SUAUILGSCPYJCS-UHFFFAOYSA-N

Formula

C12H16N2O5

SMILES

COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]

Molecular Weight¹

268.27

Other Names

• 1-(1,1-Dimethylethyl)-2-methoxy-4-methyl-3,5-dinitrobenzene
• 1-Methyl-4-t-butyl-3-methoxy-2,6-dinitrobenzene
• 1-Methyl-4-tert-butyl-3-methoxy-2,6-dinitrobenzene
• 2,4-Dinitro-3-methyl-6-tert-butylanisole
• 2,6-Dinitro-3-methoxy-4-tert-butyltoluene
• 2-tert-Butyl-4,6-dinitro-5-methylanisole
• 4-tert-Butyl-2,6-dinitro-3-methoxytoluene
• 5-t-Butyl-1,3-dinitro-4-methoxy-2-methylbenzene
• 6-t-Butyl-3-methyl-2,4-dinitroanisole
• 6-tert-Butyl-3-Methyl-2,4-dinitroanisol
• 6-tert-Butyl-3-methyl-2,4-dinitroanisole
• Amber musk
• Ambrette musk
• Anisole, 6-t-butyl-3-methyl-2,4-dinitro-
• Anisole, 6-tert-butyl-3-methyl-2,4-dinitro-
• Artificial musk ambrette
• Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-
• Musk amberette
• Musk ambrette
• Musk ambrette (artificial)
• NSC 46122
• Synthetic musk ambrette

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[281.28; 620.16]	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			2.72800e+01
Coefficient B			1.08832e+00
Coefficient C			-6.09640e-04
Coefficient D			1.14200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	281.28	J/mol×K	273.00	Calculated Property
Cp,gas	341.06	J/mol×K	353.78	Calculated Property
Cp,gas	394.46	J/mol×K	434.56	Calculated Property
Cp,gas	441.86	J/mol×K	515.33	Calculated Property
Cp,gas	483.60	J/mol×K	596.11	Calculated Property
Cp,gas	520.05	J/mol×K	676.89	Calculated Property
Cp,gas	551.57	J/mol×K	757.67	Calculated Property
Cp,gas	578.52	J/mol×K	838.44	Calculated Property
Cp,gas	601.26	J/mol×K	919.22	Calculated Property
Cp,gas	620.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-TERT-BUTYL-3-METHOXY-2,6-DINITROTOLUENE.

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
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.