Chemical Properties of Naphthalene, 1,8-dinitro- (CAS 602-38-0)

InChI

InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H

InChI Key

AVCSMMMOCOTIHF-UHFFFAOYSA-N

Formula

C10H6N2O4

SMILES

O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12

Molecular Weight¹

218.17

CAS

602-38-0

Other Names

• 1,8-dinitronaphthalene

• 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).
• 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_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).
• I_np : Non-polar retention indices.
• 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	[-4838.80; -4819.34]	kJ/mol
ΔcH°solid	-4838.80 ± 5.00	kJ/mol	NIST
ΔcH°solid	-4825.80 ± 5.00	kJ/mol	NIST
ΔcH°solid	-4819.34	kJ/mol	NIST
ΔfH°gas	146.01	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[26.70; 46.20]	kJ/mol
ΔfH°solid	46.20 ± 5.00	kJ/mol	NIST
ΔfH°solid	26.70	kJ/mol	NIST
ΔfusH°	34.66	kJ/mol	Joback Calculated Property
ΔvapH°	84.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-3.98		Relay (1.0) Calculated Property
logPoct/wat	2.656		Crippen Calculated Property
McVol	143.380	ml/mol	McGowan Calculated Property
Pc	3867.48	kPa	Joback Calculated Property
Inp	[360.20; 366.60]
Inp	360.85		NIST
Inp	360.20		NIST
Inp	366.60		NIST
Inp	360.85		NIST
Inp	366.60		NIST
Tboil	599.14	K	Relay (1.0) Calculated Property
Tc	927.94	K	Relay (1.0) Calculated Property
Tfus	445.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.491	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.81; 412.31]	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			-3.19700e+01
Coefficient B			9.50920e-01
Coefficient C			-7.10840e-04
Coefficient D			2.04200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	178.81	J/mol×K	273.00	Calculated Property
Cp,gas	224.52	J/mol×K	353.78	Calculated Property
Cp,gas	263.78	J/mol×K	434.56	Calculated Property
Cp,gas	297.24	J/mol×K	515.33	Calculated Property
Cp,gas	325.54	J/mol×K	596.11	Calculated Property
Cp,gas	349.34	J/mol×K	676.89	Calculated Property
Cp,gas	369.26	J/mol×K	757.67	Calculated Property
Cp,gas	385.97	J/mol×K	838.44	Calculated Property
Cp,gas	400.10	J/mol×K	919.22	Calculated Property
Cp,gas	412.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Naphthalene, 1,8-dinitro-.

Mixtures

• Acetone + Methyl Alcohol + Naphthalene, 1,8-dinitro-
• Acetonitrile + Methyl Alcohol + Naphthalene, 1,8-dinitro-
• Toluene + Methyl Alcohol + Naphthalene, 1,8-dinitro-
• Methyl Alcohol + Naphthalene, 1,8-dinitro-
• Acetone + Naphthalene, 1,8-dinitro-
• Acetonitrile + Naphthalene, 1,8-dinitro-
• Toluene + Naphthalene, 1,8-dinitro-
• Ethanol + Naphthalene, 1,8-dinitro-
• Trichloromethane + Naphthalene, 1,8-dinitro-
• 2-Propanol + Naphthalene, 1,8-dinitro-
• Ethyl Acetate + Naphthalene, 1,8-dinitro-
• 1-Butanol + Naphthalene, 1,8-dinitro-
• 2-Pyrrolidinone, 1-methyl- + Naphthalene, 1,8-dinitro-
• 2-Pyrrolidinone, 1-methyl- + Naphthalene, 1,5-dinitro- + Naphthalene, 1,8-dinitro-

Sources

• 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)
• Crippen Method
• Crippen Method
• Solubility measurement and modelling of 1,8-dinitronaphthalene in nine organic solvents from T = (273.15 to 308.15) K and mixing properties of solutions
• Solubility determination and correlation for 1,8-dinitronaphthalene in (acetone + methanol), (toluene + methanol) and (acetonitrile + methanol) mixed solvents
• Determination and modeling of binary and ternary solid-liquid phase equilibrium for the systems formed by 1,8-dinitronaphthalene and 1,5-dinitronaphthalene and N-methyl-2-pyrrolidone
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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