Chemical Properties of Dinitramine (CAS 29091-05-2)

InChI

InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3

InChI Key

OFDYMSKSGFSLLM-UHFFFAOYSA-N

Formula

C11H13F3N4O4

SMILES

CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]

Molecular Weight¹

322.24

CAS

29091-05-2

Other Names

• 1,3-Benzenediamine, N1,N1-diethyl-2,6-dinitro-4-(trifluoromethyl)-
• 1,3-Benzenediamine, N3,N3-diethyl-2,4-dinitro-6-(trifluoromethyl)-
• 3-Diethylamino-2,4-dinitro-6-trifluoromethylaniline
• Cobex
• Cobex (herbicide)
• Cobexo
• N3,N3-Diethyl-2,4-dinitro-6-(trifluoromethyl)-1,3-benzenediamine
• N3,N3-Diethyl-2,4-dinitro-6-(trifluoromethyl)-1,3-phenylenediamine
• N4,N4-Diethyl-«alpha»,«alpha»,«alpha»-trifluoro-3,5-dinitrotoluene, 2,4-diamine
• Nitramine
• Toluene-2,4-diamine, N4,N4-diethyl-3,5-dinitro-«alpha»,«alpha»,«alpha»-trifluoro-
• Toluene-2,4-diamine, N4,N4-diethyl-«alpha»,«alpha»,«alpha»-trifluoro-3,5-dinitro-
• USB 3584

• 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).
• 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

Property	Value	Unit	Source
ΔfusH°	49.50	kJ/mol	Joback Calculated Property
log10WS	[-5.47; -3.56]
log10WS	-5.47		Aq. Solubility Prediction
log10WS	-3.56		Estimated Solubility
logPoct/wat	2.950		Crippen Calculated Property
McVol	202.200	ml/mol	McGowan Calculated Property
Tfus	356.58	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 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	[618.04; 666.50]	J/mol×K	[881.11; 1117.43]
Cp,gas	618.04	J/mol×K	881.11	Joback Calculated Property
Cp,gas	627.84	J/mol×K	920.50	Joback Calculated Property
Cp,gas	636.85	J/mol×K	959.88	Joback Calculated Property
Cp,gas	645.13	J/mol×K	999.27	Joback Calculated Property
Cp,gas	652.79	J/mol×K	1038.66	Joback Calculated Property
Cp,gas	659.88	J/mol×K	1078.04	Joback Calculated Property
Cp,gas	666.50	J/mol×K	1117.43	Joback Calculated Property
ΔfusH	29.13	kJ/mol	372.10	NIST

Similar Compounds

Find more compounds similar to Dinitramine.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
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