Chemical Properties of trinitromethane (CAS 517-25-9)

InChI

InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H

InChI Key

LZGVDNRJCGPNDS-UHFFFAOYSA-N

Formula

CHN3O6

SMILES

O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]

Molecular Weight¹

151.04

CAS

517-25-9

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_liquid : Liquid phase 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 standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4661		Relay (1.0) Calculated Property
ΔcH°liquid	[-504.30; -458.48]	kJ/mol
ΔcH°liquid	-504.30	kJ/mol	NIST
ΔcH°liquid	-458.48	kJ/mol	NIST
ΔcH°solid	[-520.90; -488.00]	kJ/mol
ΔcH°solid	-488.00 ± 13.00	kJ/mol	NIST
ΔcH°solid	-520.90	kJ/mol	NIST
ΔfH°liquid	[-77.95; -32.10]	kJ/mol
ΔfH°liquid	-68.00 ± 3.10	kJ/mol	NIST
ΔfH°liquid	-32.10	kJ/mol	NIST
ΔfH°liquid	-77.95	kJ/mol	NIST
ΔfH°solid	-48.00 ± 2.00	kJ/mol	NIST
ΔfusH°	28.91	kJ/mol	Joback Calculated Property
ΔsubH°	[45.20; 46.00]	kJ/mol
ΔsubH°	45.20 ± 2.10	kJ/mol	NIST
ΔsubH°	46.00 ± 0.42	kJ/mol	NIST
ΔvapH°	54.80	kJ/mol	NIST
IE	12.23	eV	NIST
log10WS	-1.52		Relay (1.0) Calculated Property
logPoct/wat	-0.900		Crippen Calculated Property
McVol	77.210	ml/mol	McGowan Calculated Property
Pc	6200.01	kPa	Joback Calculated Property
Tboil	400.56	K	Relay (1.0) Calculated Property
Tc	712.60	K	Relay (1.0) Calculated Property
Tfus	292.00 ± 3.00	K	NIST

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[184.72; 208.34]	J/mol×K	[677.56; 961.65]
Cp,gas	184.72	J/mol×K	677.56	Joback Calculated Property
Cp,gas	190.09	J/mol×K	724.91	Joback Calculated Property
Cp,gas	194.84	J/mol×K	772.26	Joback Calculated Property
Cp,gas	199.00	J/mol×K	819.60	Joback Calculated Property
Cp,gas	202.61	J/mol×K	866.95	Joback Calculated Property
Cp,gas	205.72	J/mol×K	914.30	Joback Calculated Property
Cp,gas	208.34	J/mol×K	961.65	Joback Calculated Property
ΔvapH	32.60	kJ/mol	303.50	NIST

Similar Compounds

Find more compounds similar to trinitromethane.

Sources

• Cheméo Relay (1.0)
• 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.
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