Chemical Properties of Benzene, 1-methyl-4-nitro- (CAS 99-99-0)

InChI

InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

InChI Key

ZPTVNYMJQHSSEA-UHFFFAOYSA-N

Formula

C7H7NO2

SMILES

Cc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

137.14

CAS

99-99-0

Other Names

• 1-Methyl-4-nitrobenzene
• 4-Methylnitrobenzene
• 4-NT
• 4-NT (4-nitrotoluene)
• 4-Nitrotoluene
• 4-Nitrotoluol
• 4-methyl-1-nitrobenzene
• NCI-C60537
• NSC 9579
• PNT
• Toluene, p-nitro-
• p-Methylnitrobenzene
• p-Nitrotoluene
• para-nitrotoluene
• toluene, 4-nitro-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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_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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4716		Relay (1.0) Calculated Property
PAff	815.20	kJ/mol	NIST
BasG	782.70	kJ/mol	NIST
ΔcH°solid	[-3719.00; -3706.90]	kJ/mol
ΔcH°solid	-3706.90 ± 2.90	kJ/mol	NIST
ΔcH°solid	-3719.00	kJ/mol	NIST
EA	[0.93; 1.10]	eV
EA	0.95 ± 0.10	eV	NIST
EA	0.97 ± 0.05	eV	NIST
EA	0.93 ± 0.09	eV	NIST
EA	0.96 ± 0.03	eV	NIST
EA	1.10 ± 0.05	eV	NIST
ΔfG°	146.39	kJ/mol	Joback Calculated Property
ΔfH°gas	30.90 ± 3.90	kJ/mol	NIST
ΔfH°solid	-48.20 ± 3.00	kJ/mol	NIST
ΔfusH°	18.90	kJ/mol	Joback Calculated Property
ΔsubH°	[74.80; 79.10]	kJ/mol
ΔsubH°	74.80 ± 1.00	kJ/mol	NIST
ΔsubH°	79.00 ± 3.00	kJ/mol	NIST
ΔsubH°	79.10 ± 2.50	kJ/mol	NIST
ΔsubH°	79.10	kJ/mol	NIST
ΔvapH°	62.56	kJ/mol	Relay (1.0) Calculated Property
IE	[9.10; 9.76]	eV
IE	9.46 ± 0.05	eV	NIST
IE	9.46 ± 0.05	eV	NIST
IE	Outlier 9.10 ± 0.10	eV	NIST
IE	9.56	eV	NIST
IE	9.76 ± 0.05	eV	NIST
IE	9.50 ± 0.10	eV	NIST
IE	9.52	eV	NIST
IE	9.54 ± 0.01	eV	NIST
log10WS	[-2.49; -2.49]
log10WS	-2.49		Aq. Solubility Prediction
log10WS	-2.49		Estimated Solubility
logPoct/wat	1.903		Crippen Calculated Property
McVol	103.150	ml/mol	McGowan Calculated Property
NFPA Fire	1		KDB
NFPA Health	1		KDB
NFPA Safety	3		KDB
Pc	4098.62	kPa	Joback Calculated Property
Inp	[205.47; 1212.00]
Inp	1212.00		NIST
Inp	1167.00		NIST
Inp	1170.00		NIST
Inp	1195.00		NIST
Inp	205.47		NIST
I	1986.00		NIST
Tboil	511.49	K	KDB
Tc	737.89	K	Relay (1.0) Calculated Property
Tfus	[324.75; 325.47]	K
Tfus	325.47	K	Aq. Solubility Prediction
Tfus	324.75	K	KDB
Ttriple	324.78 ± 0.00	K	NIST
Vc	0.360	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[221.40; 276.69]	J/mol×K	[543.06; 793.00]
Cp,gas	221.40	J/mol×K	543.06	Joback Calculated Property
Cp,gas	232.54	J/mol×K	584.72	Joback Calculated Property
Cp,gas	242.85	J/mol×K	626.37	Joback Calculated Property
Cp,gas	252.39	J/mol×K	668.03	Joback Calculated Property
Cp,gas	261.18	J/mol×K	709.68	Joback Calculated Property
Cp,gas	269.27	J/mol×K	751.34	Joback Calculated Property
Cp,gas	276.69	J/mol×K	793.00	Joback Calculated Property
Cp,solid	172.30	J/mol×K	298.15	NIST
ΔfusH	[16.81; 16.90]	kJ/mol	[318.00; 324.80]
ΔfusH	16.90	kJ/mol	318.00	NIST
ΔfusH	16.81	kJ/mol	324.80	NIST
ΔfusH	16.81	kJ/mol	324.80	NIST
ΔvapH	[49.80; 54.20]	kJ/mol	[432.00; 467.50]
ΔvapH	52.80	kJ/mol	432.00	NIST
ΔvapH	54.20	kJ/mol	440.00	NIST
ΔvapH	49.80	kJ/mol	467.50	NIST
Psub	[1.25e-03; 0.03]	kPa	[283.15; 321.15]
Psub	1.25e-03	kPa	283.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Psub	3.79e-03	kPa	293.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Psub	5.11e-03	kPa	303.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	0.01	kPa	303.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Psub	7.96e-03	kPa	307.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	0.01	kPa	311.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	0.03	kPa	313.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Psub	0.02	kPa	315.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	0.03	kPa	319.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	0.03	kPa	321.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Pvap	[0.08; 0.84]	kPa	[326.20; 367.90]
Pvap	0.08	kPa	326.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.09	kPa	328.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.09	kPa	328.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.10	kPa	329.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.12	kPa	332.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.12	kPa	332.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.12	kPa	333.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.11	kPa	333.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.14	kPa	335.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.15	kPa	338.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.16	kPa	338.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.17	kPa	338.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.20	kPa	341.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.21	kPa	343.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.22	kPa	343.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.24	kPa	344.40	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.28	kPa	347.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.27	kPa	347.90	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.29	kPa	348.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.34	kPa	350.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.37	kPa	352.90	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.37	kPa	353.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.40	kPa	353.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.48	kPa	357.90	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.50	kPa	358.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.62	kPa	362.90	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.66	kPa	363.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.79	kPa	367.90	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.84	kPa	367.90	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
ΔfusS	53.10	J/mol×K	318.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[373.97; 542.61]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.66992e+01
Coefficient B			-6.27318e+03
Coefficient C			8.26700e+00
Temperature range, min.			373.97
Temperature range, max.			542.61
Pvap	1.33	kPa	373.97	Calculated Property
Pvap	2.87	kPa	392.71	Calculated Property
Pvap	5.77	kPa	411.45	Calculated Property
Pvap	10.93	kPa	430.18	Calculated Property
Pvap	19.65	kPa	448.92	Calculated Property
Pvap	33.72	kPa	467.66	Calculated Property
Pvap	55.56	kPa	486.40	Calculated Property
Pvap	88.26	kPa	505.13	Calculated Property
Pvap	135.71	kPa	523.87	Calculated Property
Pvap	202.66	kPa	542.61	Calculated Property
Pvap	[0.12; 3796.26]	kPa	[324.75; 736.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.62314e+01
Coefficient B			-5.95994e+03
Coefficient C			-6.57033e-03
Coefficient D			2.79656e-07
Temperature range, min.			324.75
Temperature range, max.			736.00
Pvap	0.12	kPa	324.75	Calculated Property
Pvap	1.15	kPa	370.44	Calculated Property
Pvap	6.81	kPa	416.14	Calculated Property
Pvap	28.38	kPa	461.83	Calculated Property
Pvap	91.78	kPa	507.53	Calculated Property
Pvap	245.27	kPa	553.22	Calculated Property
Pvap	565.94	kPa	598.92	Calculated Property
Pvap	1163.64	kPa	644.61	Calculated Property
Pvap	2181.87	kPa	690.31	Calculated Property
Pvap	3796.26	kPa	736.00	Calculated Property

Similar Compounds

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

Mixtures

• Benzene, 1-methyl-4-nitro- + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
• Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
• Solubility of 4-Nitrotoluene, 2,6-Dinitrotoluene, 2,3-Dinitrotoluene, and 1,3,5-Trinitrobenzene in Pure Water and Seawater
• Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.