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-NT
• 4-NT (4-nitrotoluene)
• 4-methyl-1-nitrobenzene
• 4-methylnitrobenzene
• 4-nitrotoluene
• 4-nitrotoluol
• NCI-C60537
• NSC 9579
• PNT
• p-methylnitrobenzene
• p-nitrotoluene
• para-nitrotoluene
• toluene, 4-nitro-
• toluene, p-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,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• 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_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5424		ChemSep v8.3 pure component data Compiled value
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
μ	4.44	debye	ChemSep v8.3 pure component data Compiled value
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°	155.40	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	[30.90; 31.00]	kJ/mol
ΔfH°gas	31.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
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°	63.12	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	3800.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	0.04	kPa	ChemSep v8.3 pure component data Compiled value
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
Inp	205.47		NIST
Inp	1212.00		NIST
Inp	1167.00		NIST
Ip	1986.00		NIST
Tboil	[506.40; 512.10]	K
Tboil	511.15	K	ChemSep v8.3 pure component data Compiled value
Tboil	511.49	K	KDB
Tboil	511.50	K	NIST
Tboil	Outlier 506.40 ± 0.07	K	NIST
Tboil	512.05 ± 0.60	K	NIST
Tboil	512.10 ± 0.30	K	NIST
Tboil	511.35 ± 0.30	K	NIST
Tboil	511.65 ± 0.20	K	NIST
Tboil	512.10 ± 0.30	K	NIST
Tc	736.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[260.90; 327.65]	K
Tfus	325.05	K	ChemSep v8.3 pure component data Compiled value
Tfus	324.75	K	KDB
Tfus	325.47	K	Aq. Solubility Prediction
Tfus	322.00 ± 0.10	K	NIST
Tfus	325.15 ± 1.00	K	NIST
Tfus	325.15 ± 0.20	K	NIST
Tfus	324.70 ± 0.20	K	NIST
Tfus	324.70 ± 0.30	K	NIST
Tfus	327.65 ± 0.30	K	NIST
Tfus	324.75 ± 0.40	K	NIST
Tfus	324.71 ± 0.25	K	NIST
Tfus	324.90 ± 0.20	K	NIST
Tfus	325.00 ± 1.50	K	NIST
Tfus	Outlier 260.90 ± 2.00	K	NIST
Tfus	288.67 ± 0.05	K	NIST
Tfus	324.80 ± 0.20	K	NIST
Tfus	324.60 ± 0.50	K	NIST
Tfus	324.95 ± 1.00	K	NIST
Tfus	325.15 ± 1.00	K	NIST
Tfus	327.15 ± 2.00	K	NIST
Ttriple	[324.75; 324.78]	K
Ttriple	324.75	K	ChemSep v8.3 pure component data Compiled value
Ttriple	324.78 ± 0.00	K	NIST
UQi	3.27		ChemSep v8.3 pure component data Compiled value
URi	4.28		ChemSep v8.3 pure component data Compiled value
Vc	0.441	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2290000		ChemSep v8.3 pure component data Compiled value
Zra	0.25		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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
Cp,gas	[145.57; 348.64]	J/mol×K	[273.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.26830e+02
Coefficient B			-1.05350e+03
Coefficient C			7.07424e+00
Coefficient D			-1.13080e-03
Coefficient E			3.22720e-07
Comment			ChemSep eq 16, IdealGasHeatCapacityCp
Temperature range, min.			273.00
Temperature range, max.			1500.00
Cp,gas	145.57	J/mol×K	273.00	Calculated Property
Cp,gas	186.67	J/mol×K	409.33	Calculated Property
Cp,gas	228.59	J/mol×K	545.67	Calculated Property
Cp,gas	262.26	J/mol×K	682.00	Calculated Property
Cp,gas	287.22	J/mol×K	818.33	Calculated Property
Cp,gas	305.46	J/mol×K	954.67	Calculated Property
Cp,gas	319.13	J/mol×K	1091.00	Calculated Property
Cp,gas	330.02	J/mol×K	1227.33	Calculated Property
Cp,gas	339.51	J/mol×K	1363.67	Calculated Property
Cp,gas	348.64	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[216.49; 311.36]	J/mol×K	[324.75; 557.25]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			9.02800e+01
Coefficient B			9.45960e+02
Coefficient C			-2.97186e+00
Coefficient D			1.94150e-02
Coefficient E			-1.33520e-05
Comment			ChemSep eq 16, LiquidHeatCapacityCp
Temperature range, min.			324.75
Temperature range, max.			557.25
Cp,liquid	216.49	J/mol×K	324.75	Calculated Property
Cp,liquid	223.49	J/mol×K	350.58	Calculated Property
Cp,liquid	232.52	J/mol×K	376.42	Calculated Property
Cp,liquid	243.07	J/mol×K	402.25	Calculated Property
Cp,liquid	254.68	J/mol×K	428.08	Calculated Property
Cp,liquid	266.88	J/mol×K	453.92	Calculated Property
Cp,liquid	279.17	J/mol×K	479.75	Calculated Property
Cp,liquid	291.04	J/mol×K	505.58	Calculated Property
Cp,liquid	301.95	J/mol×K	531.42	Calculated Property
Cp,liquid	311.36	J/mol×K	557.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014409; 0.0000970]	Pa×s	[320.15; 594.40]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.64010e+02
Coefficient B			7.45520e+03
Coefficient C			2.37300e+01
Coefficient D			-2.64640e-05
Coefficient E			2.00000e+00
Comment			ChemSep eq 101, LiquidViscosity
Temperature range, min.			320.15
Temperature range, max.			594.40
η	0.0014409	Pa×s	320.15	Calculated Property
η	0.0009589	Pa×s	350.62	Calculated Property
η	0.0007015	Pa×s	381.09	Calculated Property
η	0.0005397	Pa×s	411.57	Calculated Property
η	0.0004236	Pa×s	442.04	Calculated Property
η	0.0003322	Pa×s	472.51	Calculated Property
η	0.0002562	Pa×s	502.98	Calculated Property
η	0.0001924	Pa×s	533.46	Calculated Property
η	0.0001394	Pa×s	563.93	Calculated Property
η	0.0000970	Pa×s	594.40	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[68.45; 25.09]	kJ/mol	[324.75; 720.99]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			1.55024e+02
Coefficient B			1.89329e+00
Coefficient C			-1.01408e+00
Coefficient D			-1.68324e-02
Coefficient E			-4.42436e-01
Critical temperature, Tc (K)			7.36000e+02
Comment			ChemSep eq 106, HeatOfVaporization
Temperature range, min.			324.75
Temperature range, max.			720.99
ΔvapH	68.45	kJ/mol	324.75	Calculated Property
ΔvapH	61.69	kJ/mol	368.78	Calculated Property
ΔvapH	55.82	kJ/mol	412.80	Calculated Property
ΔvapH	50.77	kJ/mol	456.83	Calculated Property
ΔvapH	46.46	kJ/mol	500.86	Calculated Property
ΔvapH	42.84	kJ/mol	544.88	Calculated Property
ΔvapH	39.80	kJ/mol	588.91	Calculated Property
ΔvapH	37.10	kJ/mol	632.94	Calculated Property
ΔvapH	33.94	kJ/mol	676.96	Calculated Property
ΔvapH	25.09	kJ/mol	720.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[373.97; 542.61]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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	[0.06; 3159.83]	kPa	[324.75; 743.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			1.08554e+02
Coefficient B			-1.12396e+04
Coefficient C			-1.33636e+01
Coefficient D			5.38765e-06
Coefficient E			2.00000e+00
Comment			ChemSep eq 101, VaporPressure
Temperature range, min.			324.75
Temperature range, max.			743.00
Pvap	0.06	kPa	324.75	Calculated Property
Pvap	0.95	kPa	371.22	Calculated Property
Pvap	6.95	kPa	417.69	Calculated Property
Pvap	31.33	kPa	464.17	Calculated Property
Pvap	101.20	kPa	510.64	Calculated Property
Pvap	258.92	kPa	557.11	Calculated Property
Pvap	561.04	kPa	603.58	Calculated Property
Pvap	1078.90	kPa	650.06	Calculated Property
Pvap	1903.96	kPa	696.53	Calculated Property
Pvap	3159.83	kPa	743.00	Calculated Property
Pvap	[0.12; 3796.26]	kPa	[324.75; 736.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.62314e+01
Coefficient B			-5.95994e+03
Coefficient C			-6.57033e-03
Coefficient D			2.79656e-07
Coefficient E			0.00000e+00
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
Pvap	[8.86; 101.28]	kPa	[420.86; 506.40]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40283e+01
Coefficient B			-3.91407e+03
Coefficient C			-9.04680e+01
Reference			Dreisbach and Shrader, 1949
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			420.86
Temperature range, max.			506.40
Pvap	8.86	kPa	420.86	Calculated Property
Pvap	12.34	kPa	430.36	Calculated Property
Pvap	16.88	kPa	439.87	Calculated Property
Pvap	22.71	kPa	449.37	Calculated Property
Pvap	30.09	kPa	458.88	Calculated Property
Pvap	39.30	kPa	468.38	Calculated Property
Pvap	50.67	kPa	477.89	Calculated Property
Pvap	64.54	kPa	487.39	Calculated Property
Pvap	81.28	kPa	496.90	Calculated Property
Pvap	101.28	kPa	506.40	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1130.56; 562.35]	kg/m3	[320.15; 720.99]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			1.05323e+02
Coefficient B			2.74630e-01
Coefficient C			7.36000e+02
Coefficient D			3.12600e-01
Comment			ChemSep eq 105, LiquidDensity
Temperature range, min.			320.15
Temperature range, max.			720.99
ρl	1130.56	kg/m3	320.15	Calculated Property
ρl	1088.82	kg/m3	364.69	Calculated Property
ρl	1045.23	kg/m3	409.23	Calculated Property
ρl	999.35	kg/m3	453.76	Calculated Property
ρl	950.56	kg/m3	498.30	Calculated Property
ρl	897.89	kg/m3	542.84	Calculated Property
ρl	839.77	kg/m3	587.38	Calculated Property
ρl	773.20	kg/m3	631.91	Calculated Property
ρl	691.06	kg/m3	676.45	Calculated Property
ρl	562.35	kg/m3	720.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 6.52e-04]	N/m	[324.75; 720.99]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-1.74880e-02
Coefficient B			-2.82230e+01
Coefficient C			-2.40340e+00
Coefficient D			-5.46340e-04
Coefficient E			-2.25690e-06
Comment			ChemSep eq 16, SurfaceTension
Temperature range, min.			324.75
Temperature range, max.			720.99
γ	0.04	N/m	324.75	Calculated Property
γ	0.03	N/m	368.78	Calculated Property
γ	0.03	N/m	412.80	Calculated Property
γ	0.02	N/m	456.83	Calculated Property
γ	0.02	N/m	500.86	Calculated Property
γ	0.02	N/m	544.88	Calculated Property
γ	0.01	N/m	588.91	Calculated Property
γ	0.01	N/m	632.94	Calculated Property
γ	0.00	N/m	676.96	Calculated Property
γ	6.52e-04	N/m	720.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.01; 0.06]	W/m×K	[274.00; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			6.46750e-05
Coefficient B			1.03530e+00
Coefficient C			3.91410e+02
Coefficient D			3.79040e+04
Comment			ChemSep eq 102, VaporThermalConductivity
Temperature range, min.			274.00
Temperature range, max.			1000.00
λgas	0.01	W/m×K	274.00	Calculated Property
λgas	0.01	W/m×K	354.67	Calculated Property
λgas	0.02	W/m×K	435.33	Calculated Property
λgas	0.02	W/m×K	516.00	Calculated Property
λgas	0.03	W/m×K	596.67	Calculated Property
λgas	0.03	W/m×K	677.33	Calculated Property
λgas	0.04	W/m×K	758.00	Calculated Property
λgas	0.05	W/m×K	838.67	Calculated Property
λgas	0.05	W/m×K	919.33	Calculated Property
λgas	0.06	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.16; 0.09]	W/m×K	[220.80; 580.80]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			-1.40400e-01
Coefficient B			2.33850e+01
Coefficient C			-1.27430e+00
Coefficient D			-6.75340e-05
Coefficient E			-5.87080e-07
Comment			ChemSep eq 16, LiquidThermalConductivity
Temperature range, min.			220.80
Temperature range, max.			580.80
λliquid	0.16	W/m×K	220.80	Calculated Property
λliquid	0.15	W/m×K	260.80	Calculated Property
λliquid	0.14	W/m×K	300.80	Calculated Property
λliquid	0.13	W/m×K	340.80	Calculated Property
λliquid	0.13	W/m×K	380.80	Calculated Property
λliquid	0.12	W/m×K	420.80	Calculated Property
λliquid	0.11	W/m×K	460.80	Calculated Property
λliquid	0.10	W/m×K	500.80	Calculated Property
λliquid	0.10	W/m×K	540.80	Calculated Property
λliquid	0.09	W/m×K	580.80	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)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• 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
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• 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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