Chemical Properties of Benzene, 1,4-dinitro- (CAS 100-25-4)

Download as PDF file Download as Excel file Download as 2D mole file Predict properties

InChI

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

InChI Key

FYFDQJRXFWGIBS-UHFFFAOYSA-N

Formula

C6H4N2O4

SMILES

O=[N+]([O-])c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

168.11

CAS

100-25-4

Other Names

• 1,4-Dinitrobenzene
• Benzene, p-dinitro-
• Dithane a-4
• UN 1597
• p-Dinitrobenzene
• para-Dinitrobenzene

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• 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_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).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• 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/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-2894.00 ± 0.40	kJ/mol	NIST
ΔcH°solid	-2902.00	kJ/mol	NIST
EA	[0.03; 3.10]	eV
EA	2.00 ± 0.10	eV	NIST
EA	0.03	eV	NIST
EA	2.00 ± 0.05	eV	NIST
EA	3.10 ± 0.05	eV	NIST
ΔfG°	173.52	kJ/mol	Joback Calculated Property
ΔfH°gas	36.37	kJ/mol	Joback Calculated Property
ΔfH°solid	-38.00 ± 0.40	kJ/mol	NIST
ΔfusH°	27.67	kJ/mol	Joback Calculated Property
ΔsubH°	94.30 ± 0.70	kJ/mol	NIST
ΔsubH°	96.20 ± 2.50	kJ/mol	NIST
ΔvapH°	65.07	kJ/mol	Joback Calculated Property
IE	[10.30; 10.65]	eV
IE	10.30 ± 0.10	eV	NIST
IE	10.50 ± 0.02	eV	NIST
IE	10.60 ± 0.10	eV	NIST
IE	10.65	eV	NIST
logPoct/wat	1.503		Crippen Calculated Property
Pc	4730.11	kPa	Joback Calculated Property
Tboil	456.20	K	NIST
Tc	952.61	K	Joback Calculated Property
Tfus	444.20 ± 0.10	K	NIST
Tfus	446.65 ± 0.20	K	NIST
Tfus	446.70 ± 0.30	K	NIST
Vc	0.427	m3/kg-mol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	254.14	J/mol×K	672.02	Joback Calculated Property
Cp,solid	192.00	J/mol×K	298.0	NIST
Cp,solid	200.00	J/mol×K	298.15	NIST
Cp,solid	167.00	J/mol×K	325.0	NIST
ΔfusH	[17.58; 28.12]	kJ/mol	[446.00; 446.70]
ΔfusH	17.58	kJ/mol	446.0	NIST
ΔfusH	28.10	kJ/mol	446.65	NIST
ΔfusH	28.12	kJ/mol	446.7	NIST
ΔfusH	28.12	kJ/mol	446.7	NIST
ΔfusH	28.12	kJ/mol	446.7	NIST
ΔsubH	89.00 ± 1.00	kJ/mol	343.0	NIST
ΔsubH	89.10 ± 1.70	kJ/mol	356.5	NIST
ΔvapH	60.30	kJ/mol	508.5	NIST
ΔfusS	62.90	J/mol×K	446.65	NIST
ΔfusS	62.90	J/mol×K	446.7	NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring)	2
-NO2	2
=CH- (ring)	4

Similar Compounds

Find more compounds similar to Benzene, 1,4-dinitro-.

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.