Chemical Properties of Benzene, 1,2-dinitro- (CAS 528-29-0)

InChI

InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H

InChI Key

IZUKQUVSCNEFMJ-UHFFFAOYSA-N

Formula

C6H4N2O4

SMILES

O=[N+]([O-])c1ccccc1[N+](=O)[O-]

Molecular Weight¹

168.11

CAS

528-29-0

Other Names

• 1,2-Dinitrobenzol
• 1,2-dinitrobenzene
• UN 1597
• benzene, o-dinitro-
• o-dinitrobenzene
• ortho-Dinitrobenzene

• 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_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_subH : Enthalpy of sublimation at a given temperature (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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	[-2945.00; -2931.00]	kJ/mol
ΔcH°solid	-2931.00 ± 0.63	kJ/mol	NIST
ΔcH°solid	-2945.00	kJ/mol	NIST
EA	[1.65; 1.77]	eV
EA	1.65 ± 0.10	eV	NIST
EA	1.77 ± 0.05	eV	NIST
ΔfH°gas	81.96	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-2.00 ± 0.63	kJ/mol	NIST
ΔfusH°	27.67	kJ/mol	Joback Calculated Property
ΔsubH°	[87.90; 95.50]	kJ/mol
ΔsubH°	95.50 ± 0.90	kJ/mol	NIST
ΔsubH°	87.90 ± 2.10	kJ/mol	NIST
ΔvapH°	72.93	kJ/mol	Relay (1.0) Calculated Property
IE	10.71	eV	NIST
log10WS	[-3.10; -3.10]
log10WS	-3.10		Aq. Solubility Prediction
log10WS	-3.10		Estimated Solubility
logPoct/wat	1.503		Crippen Calculated Property
McVol	106.480	ml/mol	McGowan Calculated Property
NFPA Fire	1		KDB
NFPA Health	3		KDB
NFPA Safety	4		KDB
Tboil	529.01	K	Relay (1.0) Calculated Property
Tfus	[387.70; 391.40]	K
Tfus	391.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	391.40	K	Aq. Solubility Prediction
Tfus	Outlier 387.70 ± 0.10	K	NIST
Tfus	390.05 ± 0.20	K	NIST
Tfus	390.00 ± 2.00	K	NIST
Tfus	390.10 ± 0.20	K	NIST
Tfus	390.10 ± 0.20	K	NIST

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,solid	[186.20; 200.40]	J/mol×K	[297.90; 298.15]
Cp,solid	186.20	J/mol×K	297.90	NIST
Cp,solid	195.00	J/mol×K	298.00	NIST
Cp,solid	200.40	J/mol×K	298.15	NIST
ΔfusH	[22.75; 22.84]	kJ/mol	[390.05; 396.10]
ΔfusH	22.75	kJ/mol	390.05	NIST
ΔfusH	22.84	kJ/mol	396.10	NIST
ΔfusH	22.84	kJ/mol	396.10	NIST
ΔfusH	22.84	kJ/mol	396.10	NIST
ΔfusH	22.84	kJ/mol	396.10	NIST
ΔsubH	[82.90; 93.10]	kJ/mol	[333.00; 365.00]
ΔsubH	87.00 ± 1.00	kJ/mol	333.00	NIST
ΔsubH	86.60 ± 1.20	kJ/mol	333.00	NIST
ΔsubH	93.10 ± 0.90	kJ/mol	338.00	NIST
ΔsubH	82.90	kJ/mol	365.00	NIST
ΔvapH	60.00	kJ/mol	523.50	NIST
Psub	[1.08e-04; 0.08]	kPa	[313.15; 383.15]
Psub	1.08e-04	kPa	313.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	3.42e-04	kPa	323.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	1.06e-03	kPa	333.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	2.92e-03	kPa	343.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	7.42e-03	kPa	353.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	0.02	kPa	363.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	0.08	kPa	383.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
ΔfusS	[58.30; 58.60]	J/mol×K	[390.05; 396.10]
ΔfusS	58.30	J/mol×K	390.05	NIST
ΔfusS	58.60	J/mol×K	396.10	NIST
ΔfusS	58.60	J/mol×K	396.10	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[132.40; 299.77]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.11900e+01
Coefficient B			6.34120e-01
Coefficient C			-4.23560e-04
Coefficient D			1.00400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	132.40	J/mol×K	273.00	Calculated Property
Cp,gas	164.58	J/mol×K	353.78	Calculated Property
Cp,gas	192.62	J/mol×K	434.56	Calculated Property
Cp,gas	216.85	J/mol×K	515.33	Calculated Property
Cp,gas	237.57	J/mol×K	596.11	Calculated Property
Cp,gas	255.11	J/mol×K	676.89	Calculated Property
Cp,gas	269.78	J/mol×K	757.67	Calculated Property
Cp,gas	281.90	J/mol×K	838.44	Calculated Property
Cp,gas	291.79	J/mol×K	919.22	Calculated Property
Cp,gas	299.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[455.05; 624.84]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56327e+01
Coefficient B			-5.35249e+03
Coefficient C			-1.06246e+02
Temperature range, min.			455.05
Temperature range, max.			624.84
Pvap	1.33	kPa	455.05	Calculated Property
Pvap	2.93	kPa	473.92	Calculated Property
Pvap	5.96	kPa	492.78	Calculated Property
Pvap	11.36	kPa	511.65	Calculated Property
Pvap	20.43	kPa	530.51	Calculated Property
Pvap	34.95	kPa	549.38	Calculated Property
Pvap	57.24	kPa	568.24	Calculated Property
Pvap	90.17	kPa	587.11	Calculated Property
Pvap	137.27	kPa	605.97	Calculated Property
Pvap	202.67	kPa	624.84	Calculated Property
Pvap	[0.04; 3792.11]	kPa	[390.08; 831.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.29655e+02
Coefficient B			-1.55190e+04
Coefficient C			-1.57127e+01
Coefficient D			4.18666e-06
Coefficient E			0.00000e+00
Temperature range, min.			390.08
Temperature range, max.			831.00
Pvap	0.04	kPa	390.08	Calculated Property
Pvap	0.61	kPa	439.07	Calculated Property
Pvap	4.89	kPa	488.06	Calculated Property
Pvap	24.40	kPa	537.05	Calculated Property
Pvap	87.27	kPa	586.04	Calculated Property
Pvap	244.91	kPa	635.04	Calculated Property
Pvap	574.80	kPa	684.03	Calculated Property
Pvap	1180.99	kPa	733.02	Calculated Property
Pvap	2196.55	kPa	782.01	Calculated Property
Pvap	3792.11	kPa	831.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,2-dinitro-.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
• Enthalpies of solution and enthalpies of solvation of chloro- and nitro-substituted benzenes in 1-butyl-3-methyl imidazolium based ionic liquids at 298.15 K: Additivity of group contributions
• Solution and solvation enthalpies of aromatic derivitives in binary mixtures. Dipole moment and dielectric properties
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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