Chemical Properties of Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro- (CAS 20062-22-0)

InChI

InChI=1S/C14H6N6O12/c21-15(22)7-3-11(17(25)26)9(12(4-7)18(27)28)1-2-10-13(19(29)30)5-8(16(23)24)6-14(10)20(31)32/h1-6H/b2-1+

InChI Key

YSIBQULRFXITSW-OWOJBTEDSA-N

Formula

C14H6N6O12

SMILES

O=[N+]([O-])c1cc([N+](=O)[O-])c(C=Cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1

Molecular Weight¹

450.23

CAS

20062-22-0

Other Names

• 1,1'-(1,2-Ethenediyl)bis(2,4,6-trinitrobenzene)
• 2,2',4,4',6,6'-hexanitrostilbene
• HNS
• HNS(2,2',4,4',6,6'-hexanitrostilbene)
• Stilbene, 2,2',4,4',6,6'-hexanitro-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-6434.20; -6424.70]	kJ/mol
ΔcH°solid	-6434.20 ± 5.00	kJ/mol	NIST
ΔcH°solid	-6424.70 ± 4.50	kJ/mol	NIST
ΔfH°gas	238.40	kJ/mol	NIST
ΔfH°solid	[58.07; 68.00]	kJ/mol
ΔfH°solid	68.00 ± 10.00	kJ/mol	NIST
ΔfH°solid	58.07	kJ/mol	NIST
ΔfusH°	86.13	kJ/mol	Joback Calculated Property
ΔvapH°	132.79	kJ/mol	Relay (1.0) Calculated Property
IE	10.39	eV	Relay (1.0) Calculated Property
log10WS	-5.79		Relay (1.0) Calculated Property
logPoct/wat	3.306		Crippen Calculated Property
McVol	260.820	ml/mol	McGowan Calculated Property
Tboil	658.32	K	Relay (1.0) Calculated Property
Tfus	476.86	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[792.17; 839.32]	J/mol×K	[1518.36; 1864.00]
Cp,gas	792.17	J/mol×K	1518.36	Joback Calculated Property
Cp,gas	797.47	J/mol×K	1575.97	Joback Calculated Property
Cp,gas	803.45	J/mol×K	1633.57	Joback Calculated Property
Cp,gas	810.36	J/mol×K	1691.18	Joback Calculated Property
Cp,gas	818.48	J/mol×K	1748.79	Joback Calculated Property
Cp,gas	828.04	J/mol×K	1806.40	Joback Calculated Property
Cp,gas	839.32	J/mol×K	1864.00	Joback Calculated Property
ΔsubH	179.90	kJ/mol	456.50	NIST

Similar Compounds

Find more compounds similar to Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro-.

Mixtures

• Acetonitrile + Formamide, N,N-dimethyl- + Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro-
• Formamide, N,N-dimethyl- + Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro-

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
• Solubility of 2,2',4,4',6,6'-hexanitrostilbene in binary solvent of N,N-dimethylformamide and acetonitrile
• 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.
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