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

Benzene, 1-methyl-4-nitro-

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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-Nitrotoluene
  • 4-Nitrotoluol
  • NCI-C60537
  • NSC 9579
  • PNT
  • Toluene, p-nitro-
  • p-Methylnitrobenzene
  • p-Nitrotoluene
Sources

Physical Properties

Property Value Unit Source
PAff 815.20 kJ/mol NIST
BasG 782.70 kJ/mol NIST
Δcsolid -3706.90 ± 2.90 kJ/mol NIST
Δcsolid -3719.00 kJ/mol NIST
EA [0.93; 1.10] eV Show Hide
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
Δf 146.39 kJ/mol Joback Calculated Property
Δfgas 30.90 ± 3.90 kJ/mol NIST
Δfsolid -48.20 ± 3.00 kJ/mol NIST
Δfus 18.90 kJ/mol Joback Calculated Property
Δsub [74.80; 79.10] kJ/mol Show Hide
Δsub 74.80 ± 1.00 kJ/mol NIST
Δsub 79.00 ± 3.00 kJ/mol NIST
Δsub 79.10 ± 2.50 kJ/mol NIST
Δsub 79.10 kJ/mol NIST
Δvap 50.70 kJ/mol Joback Calculated Property
IE [9.10; 9.76] eV Show Hide
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
logPoct/wat 1.903 Crippen Calculated Property
Pc 4098.62 kPa Joback Calculated Property
Tboil [506.40; 512.10] K Show Hide
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 793.00 K Joback Calculated Property
Tfus [260.90; 327.65] K Show Hide
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 324.78 ± 0.00 K NIST
Vc 0.402 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 221.40 J/mol×K 543.06 Joback Calculated Property
Cp,solid 172.30 J/mol×K 298.15 NIST
ΔfusH 16.90 kJ/mol 318.0 NIST
ΔfusH 16.81 kJ/mol 324.8 NIST
ΔvapH 52.80 kJ/mol 432.0 NIST
ΔvapH 54.20 kJ/mol 440.0 NIST
ΔvapH 49.80 kJ/mol 467.5 NIST
ΔfusS 53.10 J/mol×K 318.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-NO2 1
-CH3 1
=CH- (ring) 4

Similar Compounds

Benzonitrile, 4-nitro-. Benzene, 1-ethyl-4-nitro-. 4-Nitrobenzyl chloride. Benzaldehyde, 4-nitro-. Benzene, 1-ethynyl-4-nitro-. Benzene, 1-(bromomethyl)-4-nitro-. 4-NO2-C6H4CH2OH. 1-Bromo-2-(4-nitrophenyl)ethane. Benzene, 1-(1-methylethyl)-4-nitro-. Benzeneethanol, 4-nitro-. Benzene, 1,1'-methylenebis[4-nitro-. Benzene, 1-nitro-4-(phenylmethyl)-. Benzeneacetonitrile, 4-nitro-. 1-Nitro-4-propylbenzene. 4-Nitro-alpha,alpha,alpha-trifluorotoluene.

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

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