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
• 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-3,5-dinitro-«alpha»,«alpha»,«alpha»-trifluoro-
• Toluene-2,4-diamine, N4,N4-diethyl-«alpha»,«alpha»,«alpha»-trifluoro-3,5-dinitro-
• Toluene-2,4-diamine, N4,N4-diethyl-«alpha»,«alpha»,«alpha»-trifluoro-3,5-dinitro-
• USB 3584

• ω : Acentric Factor.
• 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_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).
• P_c : Critical Pressure (kPa).
• 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
ω	0.8696		Relay (1.0) Calculated Property
ΔfG°	-217.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-602.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.50	kJ/mol	Joback Calculated Property
ΔvapH°	83.48	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) 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
Pc	2402.92	kPa	Joback Calculated Property
Tboil	586.31	K	Relay (1.0) Calculated Property
Tc	880.97	K	Relay (1.0) Calculated Property
Tfus	362.42	K	Relay (1.0) Calculated Property
Vc	0.690	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[617.99; 666.46]	J/mol×K	[880.91; 1117.18]
Cp,gas	617.99	J/mol×K	880.91	Joback Calculated Property
Cp,gas	627.79	J/mol×K	920.29	Joback Calculated Property
Cp,gas	636.80	J/mol×K	959.67	Joback Calculated Property
Cp,gas	645.09	J/mol×K	999.04	Joback Calculated Property
Cp,gas	652.74	J/mol×K	1038.42	Joback Calculated Property
Cp,gas	659.84	J/mol×K	1077.80	Joback Calculated Property
Cp,gas	666.46	J/mol×K	1117.18	Joback Calculated Property
ΔfusH	29.13	kJ/mol	372.10	NIST

Similar Compounds

Find more compounds similar to Dinitramine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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