Chemical Properties of Benzene, 1-methoxy-3-nitro- (CAS 555-03-3)

InChI

InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3

InChI Key

WGYFINWERLNPHR-UHFFFAOYSA-N

Formula

C7H7NO3

SMILES

COc1cccc([N+](=O)[O-])c1

Molecular Weight¹

153.14

CAS

555-03-3

Other Names

• Anisole, m-nitro-
• m-Methoxynitrobenzene
• m-Nitroanisole
• 1-Methoxy-3-nitrobenzene
• 3-Methoxynitrobenzene
• 3-Nitroanisole
• Methyl m-nitrophenyl ether
• NSC 4956

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
EA	1.04 ± 0.10	eV	NIST
ΔfH°gas	-67.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.09	kJ/mol	Joback Calculated Property
ΔvapH°	70.92	kJ/mol	Relay (1.0) Calculated Property
IE	[8.70; 9.10]	eV
IE	8.70	eV	NIST
IE	9.10 ± 0.10	eV	NIST
IE	9.01	eV	NIST
log10WS	-2.59		Relay (1.0) Calculated Property
logPoct/wat	1.603		Crippen Calculated Property
McVol	109.020	ml/mol	McGowan Calculated Property
Inp	[228.00; 1346.10]
Inp	1346.10		NIST
Inp	1273.00		NIST
Inp	228.00		NIST
Inp	1346.10		NIST
Inp	228.00		NIST
Tboil	531.20	K	NIST
Tc	759.12	K	Relay (1.0) Calculated Property
Tfus	311.15 ± 1.50	K	NIST

Cheméo can also estimate 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[141.85; 323.63]	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			7.91000e+00
Coefficient B			5.66580e-01
Coefficient C			-2.88560e-04
Coefficient D			3.77000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	141.85	J/mol×K	273.00	Calculated Property
Cp,gas	173.91	J/mol×K	353.78	Calculated Property
Cp,gas	202.72	J/mol×K	434.56	Calculated Property
Cp,gas	228.41	J/mol×K	515.33	Calculated Property
Cp,gas	251.10	J/mol×K	596.11	Calculated Property
Cp,gas	270.90	J/mol×K	676.89	Calculated Property
Cp,gas	287.94	J/mol×K	757.67	Calculated Property
Cp,gas	302.32	J/mol×K	838.44	Calculated Property
Cp,gas	314.18	J/mol×K	919.22	Calculated Property
Cp,gas	323.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-methoxy-3-nitro-.

Sources

• 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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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