- InChI
- InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
- InChI Key
- INYDMNPNDHRJQJ-UHFFFAOYSA-N
- Formula
- C7H6N2O4
- SMILES
-
Cc1ccc([N+](=O)[O-])c([N+](=O)
[O-])c1 - Molecular Weight1
- 182.13
- CAS
- 610-39-9
- Other Names
-
- 1-METHYL-3,4-DINTRO-BENZENE
- 1-methyl-3,4-dinitrobenzene
- 3,4-DNT
- 3,4-dinitrotoluene
- benzene, 1-methyl-3,4-dinitro-
- toluene, 3,4-dinitro-
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Ptriple : Triple Point Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- λgas : Gas thermal conductivity (W/m×K).
- λliquid : Liquid thermal conductivity (W/m×K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- UQi : UNIQUAC Qi Parameter.
- URi : UNIQUAC Ri Parameter.
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- Zra : Rackett Parameter.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7092 | ChemSep v8.3 pure component data Compiled value | |
| ΔcH°solid | -3598.00 | kJ/mol | NIST |
| μ | 6.39 | debye | ChemSep v8.3 pure component data Compiled value |
| EA | 1.77 ± 0.05 | eV | NIST |
| ΔfG° | 259.00 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | 35.80 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfusH° | 29.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.811 | Crippen Calculated Property | |
| McVol | 120.570 | ml/mol | McGowan Calculated Property |
| Pc | 3400.00 | kPa | ChemSep v8.3 pure component data Compiled value |
| Ptriple | 2.66e-03 | kPa | ChemSep v8.3 pure component data Compiled value |
| Inp | 1574.00 | NIST | |
| Tboil | 610.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tc | 842.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | [329.00; 331.45] | K |
|
| Tfus | 329.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 331.45 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | 329.00 ± 0.10 | K | NIST |
| Ttriple | 331.45 | K | ChemSep v8.3 pure component data Compiled value |
| UQi | 4.38 | ChemSep v8.3 pure component data Compiled value | |
| URi | 5.70 | ChemSep v8.3 pure component data Compiled value | |
| Vc | 0.487 | m3/kmol | ChemSep v8.3 pure component data Compiled value |
| Zc | 0.2370000 | ChemSep v8.3 pure component data Compiled value | |
| Zra | 0.24 | ChemSep v8.3 pure component data Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [18.83; 18.83] | kJ/mol | [329.50; 329.50] |
|
| ΔfusH | 18.83 | kJ/mol | 329.50 | NIST |
| ΔfusH | 18.83 | kJ/mol | 329.50 | NIST |
| ΔsubH | 99.60 ± 1.90 | kJ/mol | 292.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [158.57; 392.18] | 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 | 9.45120e+01 | |||
| Coefficient B | -5.82560e+02 | |||
| Coefficient C | 6.36224e+00 | |||
| Coefficient D | -2.65870e-04 | |||
| Coefficient E | 5.37350e-08 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1500.00 | |||
| Cp,gas | 158.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 220.88 | J/mol×K | 409.33 | Calculated Property |
| Cp,gas | 269.65 | J/mol×K | 545.67 | Calculated Property |
| Cp,gas | 305.48 | J/mol×K | 682.00 | Calculated Property |
| Cp,gas | 331.68 | J/mol×K | 818.33 | Calculated Property |
| Cp,gas | 351.02 | J/mol×K | 954.67 | Calculated Property |
| Cp,gas | 365.53 | J/mol×K | 1091.00 | Calculated Property |
| Cp,gas | 376.60 | J/mol×K | 1227.33 | Calculated Property |
| Cp,gas | 385.25 | J/mol×K | 1363.67 | Calculated Property |
| Cp,gas | 392.18 | J/mol×K | 1500.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [261.84; 467.13] | J/mol×K | [331.45; 610.00] |
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 | 1.44440e+02 | |||
| Coefficient B | 6.77880e+02 | |||
| Coefficient C | -6.52355e-01 | |||
| Coefficient D | 1.19110e-02 | |||
| Coefficient E | -5.23500e-06 | |||
| Temperature range, min. | 331.45 | |||
| Temperature range, max. | 610.00 | |||
| Cp,liquid | 261.84 | J/mol×K | 331.45 | Calculated Property |
| Cp,liquid | 271.82 | J/mol×K | 362.40 | Calculated Property |
| Cp,liquid | 285.08 | J/mol×K | 393.35 | Calculated Property |
| Cp,liquid | 301.51 | J/mol×K | 424.30 | Calculated Property |
| Cp,liquid | 321.09 | J/mol×K | 455.25 | Calculated Property |
| Cp,liquid | 343.88 | J/mol×K | 486.20 | Calculated Property |
| Cp,liquid | 369.90 | J/mol×K | 517.15 | Calculated Property |
| Cp,liquid | 399.16 | J/mol×K | 548.10 | Calculated Property |
| Cp,liquid | 431.62 | J/mol×K | 579.05 | Calculated Property |
| Cp,liquid | 467.13 | J/mol×K | 610.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0045241; 0.0000552] | Pa×s | [331.45; 714.00] |
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 | -1.38170e+01 | |||
| Coefficient B | 2.73420e+03 | |||
| Coefficient C | 2.96630e-02 | |||
| Coefficient D | -2.44710e-08 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 331.45 | |||
| Temperature range, max. | 714.00 | |||
| η | 0.0045241 | Pa×s | 331.45 | Calculated Property |
| η | 0.0017765 | Pa×s | 373.96 | Calculated Property |
| η | 0.0008443 | Pa×s | 416.46 | Calculated Property |
| η | 0.0004606 | Pa×s | 458.97 | Calculated Property |
| η | 0.0002784 | Pa×s | 501.47 | Calculated Property |
| η | 0.0001821 | Pa×s | 543.98 | Calculated Property |
| η | 0.0001266 | Pa×s | 586.48 | Calculated Property |
| η | 0.0000925 | Pa×s | 628.99 | Calculated Property |
| η | 0.0000703 | Pa×s | 671.49 | Calculated Property |
| η | 0.0000552 | Pa×s | 714.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [67.34; 0.00] | kJ/mol | [331.45; 842.00] |
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 | 6.88836e+01 | |||
| Coefficient B | -1.15341e+00 | |||
| Coefficient C | 5.75030e+00 | |||
| Coefficient D | -8.49537e+00 | |||
| Coefficient E | 4.12481e+00 | |||
| Critical temperature, Tc (K) | 8.42000e+02 | |||
| Temperature range, min. | 331.45 | |||
| Temperature range, max. | 842.00 | |||
| ΔvapH | 67.34 | kJ/mol | 331.45 | Calculated Property |
| ΔvapH | 64.91 | kJ/mol | 388.18 | Calculated Property |
| ΔvapH | 62.87 | kJ/mol | 444.91 | Calculated Property |
| ΔvapH | 61.27 | kJ/mol | 501.63 | Calculated Property |
| ΔvapH | 60.00 | kJ/mol | 558.36 | Calculated Property |
| ΔvapH | 58.72 | kJ/mol | 615.09 | Calculated Property |
| ΔvapH | 56.72 | kJ/mol | 671.82 | Calculated Property |
| ΔvapH | 52.67 | kJ/mol | 728.54 | Calculated Property |
| ΔvapH | 43.99 | kJ/mol | 785.27 | Calculated Property |
| ΔvapH | 0.00 | kJ/mol | 842.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [468.13; 622.16] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.73159e+01 | |||
| Coefficient B | -6.26733e+03 | |||
| Coefficient C | -1.00075e+02 | |||
| Temperature range, min. | 468.13 | |||
| Temperature range, max. | 622.16 | |||
| Pvap | 1.33 | kPa | 468.13 | Calculated Property |
| Pvap | 2.84 | kPa | 485.24 | Calculated Property |
| Pvap | 5.68 | kPa | 502.36 | Calculated Property |
| Pvap | 10.72 | kPa | 519.47 | Calculated Property |
| Pvap | 19.26 | kPa | 536.59 | Calculated Property |
| Pvap | 33.11 | kPa | 553.70 | Calculated Property |
| Pvap | 54.72 | kPa | 570.82 | Calculated Property |
| Pvap | 87.29 | kPa | 587.93 | Calculated Property |
| Pvap | 134.92 | kPa | 605.05 | Calculated Property |
| Pvap | 202.66 | kPa | 622.16 | Calculated Property |
| Pvap | [5.72e-04; 3166.46] | kPa | [331.45; 842.00] |
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 | 5.54306e+01 | |||
| Coefficient B | -1.10260e+04 | |||
| Coefficient C | -5.10957e+00 | |||
| Coefficient D | 1.99793e-07 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 331.45 | |||
| Temperature range, max. | 842.00 | |||
| Pvap | 5.72e-04 | kPa | 331.45 | Calculated Property |
| Pvap | 0.03 | kPa | 388.18 | Calculated Property |
| Pvap | 0.63 | kPa | 444.91 | Calculated Property |
| Pvap | 5.64 | kPa | 501.63 | Calculated Property |
| Pvap | 30.81 | kPa | 558.36 | Calculated Property |
| Pvap | 117.68 | kPa | 615.09 | Calculated Property |
| Pvap | 345.65 | kPa | 671.82 | Calculated Property |
| Pvap | 832.98 | kPa | 728.54 | Calculated Property |
| Pvap | 1723.89 | kPa | 785.27 | Calculated Property |
| Pvap | 3166.46 | kPa | 842.00 | Calculated Property |
| Pvap | [1.41e-04; 3331.85] | kPa | [332.00; 842.00] |
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 | 1.22011e+02 | |||
| Coefficient B | -1.56000e+04 | |||
| Coefficient C | -1.45153e+01 | |||
| Coefficient D | 3.38490e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 332.00 | |||
| Temperature range, max. | 842.00 | |||
| Pvap | 1.41e-04 | kPa | 332.00 | Calculated Property |
| Pvap | 0.02 | kPa | 388.67 | Calculated Property |
| Pvap | 0.42 | kPa | 445.33 | Calculated Property |
| Pvap | 4.59 | kPa | 502.00 | Calculated Property |
| Pvap | 27.83 | kPa | 558.67 | Calculated Property |
| Pvap | 112.23 | kPa | 615.33 | Calculated Property |
| Pvap | 339.21 | kPa | 672.00 | Calculated Property |
| Pvap | 833.37 | kPa | 728.67 | Calculated Property |
| Pvap | 1760.91 | kPa | 785.33 | Calculated Property |
| Pvap | 3331.85 | kPa | 842.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ρl | [1308.27; 374.52] | kg/m3 | [331.45; 842.00] |
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 | 8.84568e+01 | |||
| Coefficient B | 2.36190e-01 | |||
| Coefficient C | 8.42000e+02 | |||
| Coefficient D | 2.85830e-01 | |||
| Temperature range, min. | 331.45 | |||
| Temperature range, max. | 842.00 | |||
| ρl | 1308.27 | kg/m3 | 331.45 | Calculated Property |
| ρl | 1255.21 | kg/m3 | 388.18 | Calculated Property |
| ρl | 1199.62 | kg/m3 | 444.91 | Calculated Property |
| ρl | 1140.91 | kg/m3 | 501.63 | Calculated Property |
| ρl | 1078.17 | kg/m3 | 558.36 | Calculated Property |
| ρl | 1009.98 | kg/m3 | 615.09 | Calculated Property |
| ρl | 933.90 | kg/m3 | 671.82 | Calculated Property |
| ρl | 845.04 | kg/m3 | 728.54 | Calculated Property |
| ρl | 730.06 | kg/m3 | 785.27 | Calculated Property |
| ρl | 374.52 | kg/m3 | 842.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 2.32e-05] | N/m | [331.45; 835.36] |
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 | -1.29270e-02 | |||
| Coefficient B | 1.57290e+02 | |||
| Coefficient C | -3.37470e+00 | |||
| Coefficient D | 1.42210e-03 | |||
| Coefficient E | -3.36500e-06 | |||
| Comment | Range stopped where the equation turns negative; ChemSep gives it to 842 K. | |||
| Temperature range, min. | 331.45 | |||
| Temperature range, max. | 835.36 | |||
| γ | 0.05 | N/m | 331.45 | Calculated Property |
| γ | 0.04 | N/m | 387.44 | Calculated Property |
| γ | 0.03 | N/m | 443.43 | Calculated Property |
| γ | 0.03 | N/m | 499.42 | Calculated Property |
| γ | 0.02 | N/m | 555.41 | Calculated Property |
| γ | 0.02 | N/m | 611.40 | Calculated Property |
| γ | 0.01 | N/m | 667.39 | Calculated Property |
| γ | 0.01 | N/m | 723.38 | Calculated Property |
| γ | 0.00 | N/m | 779.37 | Calculated Property |
| γ | 2.32e-05 | N/m | 835.36 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λgas | [0.01; 0.05] | 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 | 1.04300e-04 | |||
| Coefficient B | 9.63420e-01 | |||
| Coefficient C | 7.02610e+02 | |||
| Coefficient D | 2.26990e+04 | |||
| 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 | 0.01 | W/m×K | 435.33 | Calculated Property |
| λgas | 0.02 | W/m×K | 516.00 | Calculated Property |
| λgas | 0.02 | W/m×K | 596.67 | Calculated Property |
| λgas | 0.03 | W/m×K | 677.33 | Calculated Property |
| λgas | 0.03 | W/m×K | 758.00 | Calculated Property |
| λgas | 0.04 | W/m×K | 838.67 | Calculated Property |
| λgas | 0.04 | W/m×K | 919.33 | Calculated Property |
| λgas | 0.05 | W/m×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λliquid | [0.15; 0.10] | W/m×K | [331.45; 610.00] |
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 | -8.23950e-02 | |||
| Coefficient B | -2.52840e+01 | |||
| Coefficient C | -1.09960e+00 | |||
| Coefficient D | -7.53280e-04 | |||
| Coefficient E | -2.61360e-07 | |||
| Temperature range, min. | 331.45 | |||
| Temperature range, max. | 610.00 | |||
| λliquid | 0.15 | W/m×K | 331.45 | Calculated Property |
| λliquid | 0.15 | W/m×K | 362.40 | Calculated Property |
| λliquid | 0.14 | W/m×K | 393.35 | Calculated Property |
| λliquid | 0.14 | W/m×K | 424.30 | Calculated Property |
| λliquid | 0.13 | W/m×K | 455.25 | Calculated Property |
| λliquid | 0.12 | W/m×K | 486.20 | Calculated Property |
| λliquid | 0.12 | W/m×K | 517.15 | Calculated Property |
| λliquid | 0.11 | W/m×K | 548.10 | Calculated Property |
| λliquid | 0.11 | W/m×K | 579.05 | Calculated Property |
| λliquid | 0.10 | W/m×K | 610.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 4-methyl-1,2-dinitro-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
- Crippen Method
- Solubility of 3,4-Dinitrotoluene in Pure Water and Seawater
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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