Chemical Properties of 1,3,5-Trinitrobenzene (CAS 99-35-4)

InChI

InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

InChI Key

UATJOMSPNYCXIX-UHFFFAOYSA-N

Formula

C6H3N3O6

SMILES

O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Molecular Weight¹

213.10

CAS

99-35-4

Other Names

• 1,3,5-trinitrobenzene [1,3,5-TNB]
• Benzene,1,3,5-trinitro-
• NSC 36931
• Rcra waste number U234
• TNB
• Trinitrobenzeen
• Trinitrobenzene
• Trinitrobenzol
• s-Trinitrobenzene
• sym-Trinitrobenzene
• syn-Trinitrobenzene

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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
ΔcH°solid	[-2785.00; -2745.90]	kJ/mol
ΔcH°solid	-2753.00 ± 0.40	kJ/mol	NIST
ΔcH°solid	-2745.90 ± 2.80	kJ/mol	NIST
ΔcH°solid	-2746.80 ± 2.80	kJ/mol	NIST
ΔcH°solid	-2785.00	kJ/mol	NIST
EA	2.63	eV	NIST
ΔfG°	199.44	kJ/mol	Joback Calculated Property
ΔfH°gas	14.14	kJ/mol	Joback Calculated Property
ΔfH°solid	-37.00 ± 1.00	kJ/mol	NIST
ΔfusH°	38.64	kJ/mol	Joback Calculated Property
ΔsubH°	107.30 ± 0.60	kJ/mol	NIST
ΔvapH°	82.32	kJ/mol	Joback Calculated Property
IE	10.96 ± 0.02	eV	NIST
log10WS	[-2.89; -2.89]
log10WS	-2.89		Aq. Sol...
log10WS	-2.89		Estimat...
logPoct/wat	1.411		Crippen Calculated Property
McVol	123.900	ml/mol	McGowan Calculated Property
Pc	4710.65	kPa	Joback Calculated Property
Inp	[284.47; 287.18]
Inp	284.47		NIST
Inp	287.18		NIST
Inp	285.91		NIST
Inp	284.47		NIST
Tboil	828.84	K	Joback Calculated Property
Tc	1125.82	K	Joback Calculated Property
Tfus	[394.20; 398.40]	K
Tfus	394.65	K	Aq. Sol...
Tfus	394.20 ± 0.10	K	NIST
Tfus	398.40 ± 1.00	K	NIST
Tfus	396.15 ± 1.00	K	NIST
Tfus	397.70 ± 1.00	K	NIST
Vc	0.509	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[322.71; 352.12]	J/mol×K	[828.84; 1125.82]
Cp,gas	322.71	J/mol×K	828.84	Joback Calculated Property
Cp,gas	329.63	J/mol×K	878.34	Joback Calculated Property
Cp,gas	335.65	J/mol×K	927.83	Joback Calculated Property
Cp,gas	340.84	J/mol×K	977.33	Joback Calculated Property
Cp,gas	345.27	J/mol×K	1026.83	Joback Calculated Property
Cp,gas	349.01	J/mol×K	1076.33	Joback Calculated Property
Cp,gas	352.12	J/mol×K	1125.82	Joback Calculated Property
Cp,solid	[214.60; 222.70]	J/mol×K	[298.15; 298.15]
Cp,solid	214.60	J/mol×K	298.15	NIST
Cp,solid	222.70	J/mol×K	298.15	NIST
ΔfusH	[1.90; 14.81]	kJ/mol	[370.00; 380.30]
ΔfusH	1.90	kJ/mol	370.00	NIST
ΔfusH	14.81	kJ/mol	380.30	NIST
ΔfusH	14.80	kJ/mol	380.30	NIST
ΔvapH	70.30	kJ/mol	530.00	NIST
ΔfusS	[5.13; 38.95]	J/mol×K	[370.00; 380.30]
ΔfusS	5.13	J/mol×K	370.00	NIST
ΔfusS	38.95	J/mol×K	380.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[477.42; 656.63]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.34627e+01
Coefficient B			-1.50053e+04
Coefficient C			1.70052e+02
Temperature range, min.			477.42
Temperature range, max.			656.63
Pvap	1.33	kPa	477.42	Calculated Property
Pvap	2.66	kPa	497.33	Calculated Property
Pvap	5.11	kPa	517.24	Calculated Property
Pvap	9.44	kPa	537.16	Calculated Property
Pvap	16.88	kPa	557.07	Calculated Property
Pvap	29.26	kPa	576.98	Calculated Property
Pvap	49.29	kPa	596.89	Calculated Property
Pvap	80.87	kPa	616.81	Calculated Property
Pvap	129.48	kPa	636.72	Calculated Property
Pvap	202.65	kPa	656.63	Calculated Property
Pvap	[5.24e-03; 101.39]	kPa	[398.40; 748.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.23638e+01
Coefficient B			-1.03546e+04
Coefficient C			-3.61178e+00
Coefficient D			-2.01475e-09
Temperature range, min.			398.40
Temperature range, max.			748.00
Pvap	5.24e-03	kPa	398.40	Calculated Property
Pvap	0.04	kPa	437.24	Calculated Property
Pvap	0.19	kPa	476.09	Calculated Property
Pvap	0.74	kPa	514.93	Calculated Property
Pvap	2.34	kPa	553.78	Calculated Property
Pvap	6.24	kPa	592.62	Calculated Property
Pvap	14.53	kPa	631.47	Calculated Property
Pvap	30.29	kPa	670.31	Calculated Property
Pvap	57.60	kPa	709.16	Calculated Property
Pvap	101.39	kPa	748.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Trinitrobenzene.

Mixtures

• Water + 1,3,5-Trinitrobenzene

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Solubility of 4-Nitrotoluene, 2,6-Dinitrotoluene, 2,3-Dinitrotoluene, and 1,3,5-Trinitrobenzene in Pure Water and Seawater
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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