Chemical Properties of 2,4,6-Tripicryltriazine (CAS 49753-54-0)

InChI

InChI=1S/C21H6N12O18/c34-25(35)7-1-10(28(40)41)16(11(2-7)29(42)43)19-22-20(17-12(30(44)45)3-8(26(36)37)4-13(17)31(46)47)24-21(23-19)18-14(32(48)49)5-9(27(38)39)6-15(18)33(50)51/h1-6H

InChI Key

FBPVIIPYBVZWJZ-UHFFFAOYSA-N

Formula

C21H6N12O18

SMILES

O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2nc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])nc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1

Molecular Weight¹

714.34

CAS

49753-54-0

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_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	[-9439.10; -9417.70]	kJ/mol
ΔcH°solid	-9417.70 ± 7.00	kJ/mol	NIST
ΔcH°solid	-9439.10 ± 7.10	kJ/mol	NIST
ΔfH°gas	481.07	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[296.50; 318.00]	kJ/mol
ΔfH°solid	296.50 ± 7.00	kJ/mol	NIST
ΔfH°solid	318.00 ± 17.00	kJ/mol	NIST
ΔvapH°	189.59	kJ/mol	Relay (1.0) Calculated Property
IE	11.66	eV	Relay (1.0) Calculated Property
log10WS	-8.95		Relay (1.0) Calculated Property
logPoct/wat	4.046		Crippen Calculated Property
McVol	398.430	ml/mol	McGowan Calculated Property
Tboil	795.00	K	Relay (1.0) Calculated Property
Tfus	600.74	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

Similar Compounds

Find more compounds similar to 2,4,6-Tripicryltriazine.

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
• 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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