Chemical Properties of Benzene, 1-methoxy-4-nitro- (CAS 100-17-4)

InChI

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

InChI Key

BNUHAJGCKIQFGE-UHFFFAOYSA-N

Formula

C7H7NO3

SMILES

COc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

153.14

CAS

100-17-4

Other Names

• 1-methoxy-4-nitrobenzene
• 4-Methoxy-1-nitrobenzene
• 4-Methoxynitrobenzene
• 4-Nitro-1-methoxybenzene
• 4-Nitrophenyl methyl ether
• 4-nitroanisole
• 721942-42-3
• Anisole, p-nitro-
• Methyl 4-nitrophenyl ether
• Methyl p-nitrophenyl ether
• NSC 5507
• Nitroanisole
• P-METHOXYNITROBENZENE
• Phenol, 4-nitro-, methylated
• UN 2730
• anisole, 4-nitro-
• p-Nitroanisol
• p-Nitromethoxybenzene
• p-nitroanisole

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
EA	[0.87; 0.91]	eV
EA	0.91 ± 0.10	eV	NIST
EA	0.87 ± 0.09	eV	NIST
ΔfH°gas	-76.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.09	kJ/mol	Joback Calculated Property
ΔvapH°	71.38	kJ/mol	Relay (1.0) Calculated Property
IE	[8.60; 9.08]	eV
IE	8.79	eV	NIST
IE	8.60 ± 0.10	eV	NIST
IE	9.00 ± 0.10	eV	NIST
IE	9.07	eV	NIST
IE	9.08 ± 0.01	eV	NIST
log10WS	[-2.41; -2.41]
log10WS	-2.41		Aq. Solubility Prediction
log10WS	-2.41		Estimated Solubility
logPoct/wat	1.603		Crippen Calculated Property
McVol	109.020	ml/mol	McGowan Calculated Property
Pc	4010.84	kPa	Joback Calculated Property
Inp	[1414.00; 1463.00]
Inp	1414.00		NIST
Inp	1424.30		NIST
Inp	1463.00		NIST
Inp	1463.00		NIST
Inp	1414.00		NIST
Tboil	547.20	K	NIST
Tc	753.13	K	Relay (1.0) Calculated Property
Tfus	[324.48; 327.10]	K
Tfus	324.48	K	Aq. Solubility Prediction
Tfus	327.10 ± 0.40	K	NIST

Cheméo can also estimate 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,gas	[242.84; 297.83]	J/mol×K	[565.48; 811.60]
Cp,gas	242.84	J/mol×K	565.48	Joback Calculated Property
Cp,gas	253.81	J/mol×K	606.50	Joback Calculated Property
Cp,gas	264.03	J/mol×K	647.52	Joback Calculated Property
Cp,gas	273.53	J/mol×K	688.54	Joback Calculated Property
Cp,gas	282.32	J/mol×K	729.56	Joback Calculated Property
Cp,gas	290.41	J/mol×K	770.58	Joback Calculated Property
Cp,gas	297.83	J/mol×K	811.60	Joback Calculated Property
Psub	[5.78e-04; 4.29e-03]	kPa	[303.15; 321.15]
Psub	5.78e-04	kPa	303.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	8.61e-04	kPa	307.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	1.41e-03	kPa	311.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	1.75e-03	kPa	313.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	2.79e-03	kPa	317.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	4.29e-03	kPa	321.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range

Similar Compounds

Find more compounds similar to Benzene, 1-methoxy-4-nitro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
These property values are available through the Cheméo API. A free account gives you an access key.