Chemical Properties of Naphthalene, 1-nitro- (CAS 86-57-7)

InChI

InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

InChI Key

RJKGJBPXVHTNJL-UHFFFAOYSA-N

Formula

C10H7NO2

SMILES

O=[N+]([O-])c1cccc2ccccc12

Molecular Weight¹

173.17

CAS

86-57-7

Other Names

• 1-Nitronaftalen
• 1-Nitronapthalene
• 1-nitronaphthalene
• NCI-C01956
• Nitrol
• Nitrol (pesticide)
• «alpha»-Nitronaphthalene

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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).
• P_c : Critical Pressure (kPa).
• P_sub : Sublimation 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
ω	0.5149		Relay (1.0) Calculated Property
ΔcH°solid	[-4981.26; -4978.50]	kJ/mol
ΔcH°solid	-4978.50	kJ/mol	NIST
ΔcH°solid	-4981.26	kJ/mol	NIST
EA	[1.23; 1.24]	eV
EA	1.23 ± 0.10	eV	NIST
EA	1.24 ± 0.05	eV	NIST
ΔfH°gas	137.77	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	45.73	kJ/mol	NIST
ΔfusH°	23.69	kJ/mol	Joback Calculated Property
ΔsubH°	95.10 ± 0.40	kJ/mol	NIST
ΔvapH°	71.29	kJ/mol	Relay (1.0) Calculated Property
IE	[8.59; 8.60]	eV
IE	8.59	eV	NIST
IE	8.60 ± 0.01	eV	NIST
log10WS	[-3.59; -3.54]
log10WS	-3.59		Aq. Solubility Prediction
log10WS	-3.54		Estimated Solubility
logPoct/wat	2.748		Crippen Calculated Property
McVol	125.960	ml/mol	McGowan Calculated Property
Pc	3881.95	kPa	Joback Calculated Property
Inp	[266.70; 1618.00]
Inp	1615.66		NIST
Inp	1615.84		NIST
Inp	1597.00		NIST
Inp	1610.84		NIST
Inp	1612.87		NIST
Inp	1586.00		NIST
Inp	1589.00		NIST
Inp	1618.00		NIST
Inp	1597.00		NIST
Inp	274.40		NIST
Inp	274.18		NIST
Inp	266.70		NIST
Inp	274.07		NIST
Inp	272.40		NIST
Inp	274.95		NIST
Inp	273.00		NIST
Inp	274.00		NIST
Inp	1618.00		NIST
Inp	1597.00		NIST
Inp	1615.66		NIST
Inp	273.00		NIST
Tboil	577.20	K	NIST
Tc	878.85	K	Relay (1.0) Calculated Property
Tfus	[327.70; 332.98]	K
Tfus	332.98	K	Aq. Solubility Prediction
Tfus	327.70 ± 0.40	K	NIST
Tfus	329.39 ± 3.00	K	NIST
Tfus	330.00 ± 1.00	K	NIST
Vc	0.446	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.16; 353.94]	J/mol×K	[630.88; 898.40]
Cp,gas	297.16	J/mol×K	630.88	Joback Calculated Property
Cp,gas	308.99	J/mol×K	675.47	Joback Calculated Property
Cp,gas	319.73	J/mol×K	720.05	Joback Calculated Property
Cp,gas	329.48	J/mol×K	764.64	Joback Calculated Property
Cp,gas	338.35	J/mol×K	809.23	Joback Calculated Property
Cp,gas	346.47	J/mol×K	853.82	Joback Calculated Property
Cp,gas	353.94	J/mol×K	898.40	Joback Calculated Property
ΔfusH	[17.30; 18.43]	kJ/mol	[328.90; 329.90]
ΔfusH	17.30	kJ/mol	328.90	NIST
ΔfusH	18.43	kJ/mol	329.90	NIST
ΔfusH	18.43	kJ/mol	329.90	NIST
ΔsubH	[68.50; 106.90]	kJ/mol	[283.00; 328.50]
ΔsubH	68.50 ± 1.90	kJ/mol	283.00	NIST
ΔsubH	94.40 ± 0.40	kJ/mol	313.00	NIST
ΔsubH	106.90	kJ/mol	328.50	NIST
ΔvapH	66.40	kJ/mol	456.00	NIST
Psub	[1.73e-04; 1.13e-03]	kPa	[305.14; 321.14]
Psub	1.73e-04	kPa	305.14	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	1.74e-04	kPa	305.14	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	1.74e-04	kPa	305.14	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	2.25e-04	kPa	307.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	2.21e-04	kPa	307.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	2.18e-04	kPa	307.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	2.81e-04	kPa	309.16	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	2.82e-04	kPa	309.16	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	2.78e-04	kPa	309.16	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	3.52e-04	kPa	311.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	3.56e-04	kPa	311.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	3.53e-04	kPa	311.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	4.63e-04	kPa	313.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	4.57e-04	kPa	313.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	4.53e-04	kPa	313.15	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	5.80e-04	kPa	315.13	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	5.72e-04	kPa	315.13	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	5.74e-04	kPa	315.13	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	6.97e-04	kPa	317.13	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	7.02e-04	kPa	317.13	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	6.95e-04	kPa	317.13	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	8.75e-04	kPa	319.17	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	8.96e-04	kPa	319.17	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	8.80e-04	kPa	319.17	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	1.13e-03	kPa	321.14	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	1.11e-03	kPa	321.14	Thermochemistry of nitronaphthalenes and nitroanthracenes
Psub	1.11e-03	kPa	321.14	Thermochemistry of nitronaphthalenes and nitroanthracenes

Similar Compounds

Find more compounds similar to Naphthalene, 1-nitro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermochemistry of nitronaphthalenes and nitroanthracenes
• Enthalpies of fusion and enthalpies of solvation of aromatic hydrocarbons derivatives: Estimation of sublimation enthalpies at 298.15K
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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