Chemical Properties of 2,4,7-Trinitrofluorenone (CAS 129-79-3)

InChI

InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H

InChI Key

VHQGURIJMFPBKS-UHFFFAOYSA-N

Formula

C13H5N3O7

SMILES

O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]

Molecular Weight¹

315.19

CAS

129-79-3

Other Names

• 9H-Fluoren-9-one, 2,4,7-trinitro-
• Fluoren-9-one, 2,4,7-trinitro-
• TNF
• 2,4,7-Trinitrofluoren-9-one
• 2,4,7-Trinitro-9-fluorenone

• 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	0.9338		Relay (... Calculated Property
ΔfG°	311.97	kJ/mol	Joback Calculated Property
ΔfH°gas	62.45	kJ/mol	Relay (... Calculated Property
ΔfusH°	50.42	kJ/mol	Joback Calculated Property
ΔvapH°	119.14	kJ/mol	Relay (... Calculated Property
IE	10.15	eV	Relay (... Calculated Property
log10WS	-5.09		Relay (... Calculated Property
logPoct/wat	2.623		Crippen Calculated Property
McVol	189.480	ml/mol	McGowan Calculated Property
Pc	3480.65	kPa	Joback Calculated Property
Tboil	658.93	K	Relay (... Calculated Property
Tc	1080.09	K	Relay (... Calculated Property
Tfus	[448.15; 449.00]	K
Tfus	449.00 ± 0.30	K	NIST
Tfus	449.00 ± 0.50	K	NIST
Tfus	448.15 ± 2.00	K	NIST
Vc	0.674	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[561.97; 605.71]	J/mol×K	[1101.31; 1405.24]
Cp,gas	561.97	J/mol×K	1101.31	Joback Calculated Property
Cp,gas	569.58	J/mol×K	1151.96	Joback Calculated Property
Cp,gas	576.85	J/mol×K	1202.62	Joback Calculated Property
Cp,gas	583.94	J/mol×K	1253.27	Joback Calculated Property
Cp,gas	591.01	J/mol×K	1303.93	Joback Calculated Property
Cp,gas	598.21	J/mol×K	1354.58	Joback Calculated Property
Cp,gas	605.71	J/mol×K	1405.24	Joback Calculated Property
ΔfusH	23.50	kJ/mol	449.20	NIST

Similar Compounds

Find more compounds similar to 2,4,7-Trinitrofluorenone.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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