Chemical Properties of Benzene, 1-methyl-2,4-dinitro- (CAS 121-14-2)

Benzene, 1-methyl-2,4-dinitro-

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InChI
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
InChI Key
RMBFBMJGBANMMK-UHFFFAOYSA-N
Formula
C7H6N2O4
SMILES
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Molecular Weight1
182.13
CAS
121-14-2
Other Names
  • 1-Methyl-2,4-Dinitrobenzene
  • 2,4-DNT
  • 2,4-Dinitrotoluene
  • 2,4-Dinitrotoluol
  • 4-Methyl-1,3-dinitrobenzene
  • 6-Methyl-1,3-dinitrobenzene
  • Dinitrotoluol
  • NCI-C01865
  • NSC 7194
  • Rcra waste number U105
  • Toluene, 2,4-dinitro-

Physical Properties

Property Value Unit Source
EA 1.60 ± 0.05 eV NIST
Δf 172.31 kJ/mol Joback Calculated Property
Δfgas 33.20 ± 3.30 kJ/mol NIST
Δfsolid [-66.40; -29.00] kJ/mol Show Hide
Δfsolid -66.40 ± 3.00 kJ/mol NIST
Δfsolid -40.00 kJ/mol NIST
Δfsolid -29.00 kJ/mol NIST
Δfus 29.87 kJ/mol Joback Calculated Property
Δsub [99.60; 100.00] kJ/mol Show Hide
Δsub 99.60 ± 2.50 kJ/mol NIST
Δsub 100.00 ± 1.00 kJ/mol NIST
Δvap 67.96 kJ/mol Joback Calculated Property
log10WS [-2.82; -2.82]   Show Hide
log10WS -2.82 Aq. Sol...
log10WS -2.82 Estimat...
logPoct/wat 1.811 Crippen Calculated Property
McVol 120.570 ml/mol McGowan Calculated Property
Pc 4082.92 kPa Joback Calculated Property
Inp [261.80; 1550.09]   Show Hide
Inp 1549.11 NIST
Inp 1550.09 NIST
Inp 1497.00 NIST
Inp 1537.00 NIST
Inp 1531.81 NIST
Inp 1541.10 NIST
Inp 1498.00 NIST
Inp 1537.00 NIST
Inp 1537.00 NIST
Inp Outlier 262.61 NIST
Inp Outlier 261.80 NIST
Inp 1549.11 NIST
Inp 1497.00 NIST
I [2420.00; 2420.00]   Show Hide
I 2420.00 NIST
I 2420.00 NIST
I 2420.00 NIST
Tboil 699.88 K Joback Calculated Property
Tc 974.05 K Joback Calculated Property
Tfus [340.00; 345.00] K Show Hide
Tfus 342.53 K Aq. Sol...
Tfus 341.00 ± 0.10 K NIST
Tfus 344.30 ± 0.50 K NIST
Tfus 345.00 ± 1.00 K NIST
Tfus 343.00 ± 1.50 K NIST
Tfus 340.00 ± 1.00 K NIST
Vc 0.483 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [299.55; 345.36] J/mol×K [699.88; 974.05] Show Hide
Cp,gas 299.55 J/mol×K 699.88 Joback Calculated Property
Cp,gas 309.27 J/mol×K 745.58 Joback Calculated Property
Cp,gas 318.09 J/mol×K 791.27 Joback Calculated Property
Cp,gas 326.05 J/mol×K 836.97 Joback Calculated Property
Cp,gas 333.22 J/mol×K 882.66 Joback Calculated Property
Cp,gas 339.64 J/mol×K 928.36 Joback Calculated Property
Cp,gas 345.36 J/mol×K 974.05 Joback Calculated Property
Cp,solid 255.00 J/mol×K 325.00 NIST
ΔfusH [20.12; 20.90] kJ/mol [343.30; 345.00] Show Hide
ΔfusH 20.12 kJ/mol 343.30 NIST
ΔfusH 20.12 kJ/mol 343.30 NIST
ΔfusH 20.90 kJ/mol 345.00 NIST
ΔsubH [94.70; 98.30] kJ/mol [292.50; 337.00] Show Hide
ΔsubH 94.70 ± 2.30 kJ/mol 292.50 NIST
ΔsubH 95.80 ± 1.30 kJ/mol 310.50 NIST
ΔsubH 98.30 ± 2.50 kJ/mol 337.00 NIST
ΔvapH [58.20; 76.90] kJ/mol [396.50; 522.50] Show Hide
ΔvapH 70.20 kJ/mol 396.50 NIST
ΔvapH 76.90 kJ/mol 458.00 NIST
ΔvapH 58.20 kJ/mol 522.50 NIST
Psub [1.01e-04; 3.16e-03] kPa [308.15; 338.15] Show Hide
Psub 1.01e-04 kPa 308.15 Triacet...
Psub 1.98e-04 kPa 313.15 Triacet...
Psub 3.69e-04 kPa 318.15 Triacet...
Psub 6.67e-04 kPa 323.15 Triacet...
Psub 1.16e-03 kPa 328.15 Triacet...
Psub 1.97e-03 kPa 333.15 Triacet...
Psub 3.16e-03 kPa 338.15 Triacet...
ΔfusS 61.00 J/mol×K 345.00 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.66] kPa [434.64; 630.47] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.78315e+01
Coefficient B-8.56181e+03
Coefficient C5.33810e+01
Temperature range, min.434.64
Temperature range, max.630.47
Pvap 1.33 kPa 434.64 Calculated Property
Pvap 2.82 kPa 456.40 Calculated Property
Pvap 5.61 kPa 478.16 Calculated Property
Pvap 10.56 kPa 499.92 Calculated Property
Pvap 18.97 kPa 521.68 Calculated Property
Pvap 32.64 kPa 543.43 Calculated Property
Pvap 54.07 kPa 565.19 Calculated Property
Pvap 86.54 kPa 586.95 Calculated Property
Pvap 134.30 kPa 608.71 Calculated Property
Pvap 202.66 kPa 630.47 Calculated Property
Pvap [0.02; 3409.11] kPa [343.00; 814.00] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A1.43080e+01
Coefficient B-6.62964e+03
Coefficient C1.74908e-01
Coefficient D1.20512e-06
Temperature range, min.343.00
Temperature range, max.814.00
Pvap 0.02 kPa 343.00 Calculated Property
Pvap 0.29 kPa 395.33 Calculated Property
Pvap 2.24 kPa 447.67 Calculated Property
Pvap 11.44 kPa 500.00 Calculated Property
Pvap 43.69 kPa 552.33 Calculated Property
Pvap 134.92 kPa 604.67 Calculated Property
Pvap 355.01 kPa 657.00 Calculated Property
Pvap 825.68 kPa 709.33 Calculated Property
Pvap 1743.43 kPa 761.67 Calculated Property
Pvap 3409.11 kPa 814.00 Calculated Property

Similar Compounds

Benzene, 1-methyl-2-nitro-. 2,4-Dinitro-1,3-dimethyl-benzene. Benzenamine, 4-methyl-3-nitro-. 4,6-Dinitro-1,3-dimethyl-benzene. 2,4-Dinitrobenzaldehyde. Trinitrotoluene. Benzene, 2,4-dimethyl-1-nitro-. Benzene, 1,4-dimethyl-2-nitro-. Benzene, 2-methyl-1,3-dinitro-. Benzene, 1-methyl-2,4,5-trinitro-. Benzenamine, 2-methyl-5-nitro-. Benzene, 1-methyl-2,3-dinitro-. 4-Chloro-2-nitrotoluene. Benzene, 2-methyl-1,4-dinitro-. 2-Nitrobenzyl bromide.

Find more compounds similar to Benzene, 1-methyl-2,4-dinitro-.

Sources

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

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