- InChI
- InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3
- InChI Key
- KZBOXYKTSUUBTO-UHFFFAOYSA-N
- Formula
- C7H6N2O4
- SMILES
-
Cc1cc([N+](=O)[O-])ccc1[N+](=O
)[O-] - Molecular Weight1
- 182.13
- CAS
- 619-15-8
- Other Names
-
- 1-METHYL-2,5-DINITROBENZENE
- 2,5-DNT
- 2,5-Dinitrotoluene
- Toluene, 2,5-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).
- 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).
- 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).
- 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 | 0.7123 | ChemSep v8.3 pure component data Compiled value | |
| ΔcH°solid | -3578.00 | kJ/mol | NIST |
| μ | 0.58 | debye | ChemSep v8.3 pure component data Compiled value |
| ΔfG° | 236.00 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | 27.10 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfusH° | 29.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.05 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.27 | 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 | 3.04e-03 | kPa | ChemSep v8.3 pure component data Compiled value |
| Tboil | 590.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tc | 814.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | [325.65; 325.65] | K |
|
| Tfus | 325.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 325.65 | K | ChemSep v8.3 pure component data Compiled value |
| Ttriple | 323.48 | 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 |
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 | [259.79; 443.84] | J/mol×K | [323.48; 590.00] |
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 | 1.52220e+02 | |||
| Coefficient B | 7.11200e+02 | |||
| Coefficient C | -1.04796e+00 | |||
| Coefficient D | 1.27890e-02 | |||
| Coefficient E | -5.82460e-06 | |||
| Temperature range, min. | 323.48 | |||
| Temperature range, max. | 590.00 | |||
| Cp,liquid | 259.79 | J/mol×K | 323.48 | Calculated Property |
| Cp,liquid | 268.47 | J/mol×K | 353.09 | Calculated Property |
| Cp,liquid | 280.18 | J/mol×K | 382.71 | Calculated Property |
| Cp,liquid | 294.79 | J/mol×K | 412.32 | Calculated Property |
| Cp,liquid | 312.30 | J/mol×K | 441.93 | Calculated Property |
| Cp,liquid | 332.72 | J/mol×K | 471.55 | Calculated Property |
| Cp,liquid | 356.11 | J/mol×K | 501.16 | Calculated Property |
| Cp,liquid | 382.46 | J/mol×K | 530.77 | Calculated Property |
| Cp,liquid | 411.74 | J/mol×K | 560.39 | Calculated Property |
| Cp,liquid | 443.84 | J/mol×K | 590.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0055819; 0.0000565] | Pa×s | [323.48; 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 | -1.03910e+01 | |||
| Coefficient B | 2.60470e+03 | |||
| Coefficient C | -5.02400e-01 | |||
| Coefficient D | 5.16880e-07 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 323.48 | |||
| Temperature range, max. | 714.00 | |||
| η | 0.0055819 | Pa×s | 323.48 | Calculated Property |
| η | 0.0020532 | Pa×s | 366.87 | Calculated Property |
| η | 0.0009322 | Pa×s | 410.26 | Calculated Property |
| η | 0.0004923 | Pa×s | 453.65 | Calculated Property |
| η | 0.0002910 | Pa×s | 497.04 | Calculated Property |
| η | 0.0001875 | Pa×s | 540.44 | Calculated Property |
| η | 0.0001293 | Pa×s | 583.83 | Calculated Property |
| η | 0.0000941 | Pa×s | 627.22 | Calculated Property |
| η | 0.0000716 | Pa×s | 670.61 | Calculated Property |
| η | 0.0000565 | Pa×s | 714.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [65.12; 0.00] | kJ/mol | [323.48; 814.00] |
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 | 5.58170e+01 | |||
| Coefficient B | -1.85780e+00 | |||
| Coefficient C | 6.66560e+00 | |||
| Coefficient D | -8.45260e+00 | |||
| Coefficient E | 3.81360e+00 | |||
| Critical temperature, Tc (K) | 8.14000e+02 | |||
| Temperature range, min. | 323.48 | |||
| Temperature range, max. | 814.00 | |||
| ΔvapH | 65.12 | kJ/mol | 323.48 | Calculated Property |
| ΔvapH | 63.37 | kJ/mol | 377.98 | Calculated Property |
| ΔvapH | 61.62 | kJ/mol | 432.48 | Calculated Property |
| ΔvapH | 59.97 | kJ/mol | 486.99 | Calculated Property |
| ΔvapH | 58.41 | kJ/mol | 541.49 | Calculated Property |
| ΔvapH | 56.69 | kJ/mol | 595.99 | Calculated Property |
| ΔvapH | 54.30 | kJ/mol | 650.49 | Calculated Property |
| ΔvapH | 50.24 | kJ/mol | 705.00 | Calculated Property |
| ΔvapH | 42.52 | kJ/mol | 759.50 | Calculated Property |
| ΔvapH | 0.00 | kJ/mol | 814.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [453.04; 627.20] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55593e+01 | |||
| Coefficient B | -5.42545e+03 | |||
| Coefficient C | -9.77740e+01 | |||
| Temperature range, min. | 453.04 | |||
| Temperature range, max. | 627.20 | |||
| Pvap | 1.33 | kPa | 453.04 | Calculated Property |
| Pvap | 2.93 | kPa | 472.39 | Calculated Property |
| Pvap | 5.98 | kPa | 491.74 | Calculated Property |
| Pvap | 11.39 | kPa | 511.09 | Calculated Property |
| Pvap | 20.49 | kPa | 530.44 | Calculated Property |
| Pvap | 35.05 | kPa | 549.80 | Calculated Property |
| Pvap | 57.36 | kPa | 569.15 | Calculated Property |
| Pvap | 90.31 | kPa | 588.50 | Calculated Property |
| Pvap | 137.38 | kPa | 607.85 | Calculated Property |
| Pvap | 202.65 | kPa | 627.20 | Calculated Property |
| Pvap | [7.31e-04; 3370.54] | kPa | [323.48; 814.00] |
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 | 8.39872e+01 | |||
| Coefficient B | -1.20361e+04 | |||
| Coefficient C | -9.39552e+00 | |||
| Coefficient D | 2.85306e-06 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 323.48 | |||
| Temperature range, max. | 814.00 | |||
| Pvap | 7.31e-04 | kPa | 323.48 | Calculated Property |
| Pvap | 0.04 | kPa | 377.98 | Calculated Property |
| Pvap | 0.71 | kPa | 432.48 | Calculated Property |
| Pvap | 6.09 | kPa | 486.99 | Calculated Property |
| Pvap | 31.74 | kPa | 541.49 | Calculated Property |
| Pvap | 117.45 | kPa | 595.99 | Calculated Property |
| Pvap | 340.26 | kPa | 650.49 | Calculated Property |
| Pvap | 824.67 | kPa | 705.00 | Calculated Property |
| Pvap | 1751.46 | kPa | 759.50 | Calculated Property |
| Pvap | 3370.54 | kPa | 814.00 | Calculated Property |
| Pvap | [2.18e-04; 3337.49] | kPa | [325.65; 814.00] |
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 | 1.22766e+02 | |||
| Coefficient B | -1.51698e+04 | |||
| Coefficient C | -1.46922e+01 | |||
| Coefficient D | 3.69650e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 325.65 | |||
| Temperature range, max. | 814.00 | |||
| Pvap | 2.18e-04 | kPa | 325.65 | Calculated Property |
| Pvap | 0.02 | kPa | 379.91 | Calculated Property |
| Pvap | 0.49 | kPa | 434.17 | Calculated Property |
| Pvap | 5.09 | kPa | 488.43 | Calculated Property |
| Pvap | 29.73 | kPa | 542.69 | Calculated Property |
| Pvap | 116.92 | kPa | 596.96 | Calculated Property |
| Pvap | 347.57 | kPa | 651.22 | Calculated Property |
| Pvap | 844.64 | kPa | 705.48 | Calculated Property |
| Pvap | 1772.00 | kPa | 759.74 | Calculated Property |
| Pvap | 3337.49 | kPa | 814.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ρl | [1342.51; 386.18] | kg/m3 | [323.48; 814.00] |
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 | 9.14984e+01 | |||
| Coefficient B | 2.36930e-01 | |||
| Coefficient C | 8.14000e+02 | |||
| Coefficient D | 2.85710e-01 | |||
| Temperature range, min. | 323.48 | |||
| Temperature range, max. | 814.00 | |||
| ρl | 1342.51 | kg/m3 | 323.48 | Calculated Property |
| ρl | 1288.28 | kg/m3 | 377.98 | Calculated Property |
| ρl | 1231.47 | kg/m3 | 432.48 | Calculated Property |
| ρl | 1171.46 | kg/m3 | 486.99 | Calculated Property |
| ρl | 1107.30 | kg/m3 | 541.49 | Calculated Property |
| ρl | 1037.55 | kg/m3 | 595.99 | Calculated Property |
| ρl | 959.71 | kg/m3 | 650.49 | Calculated Property |
| ρl | 868.75 | kg/m3 | 705.00 | Calculated Property |
| ρl | 750.99 | kg/m3 | 759.50 | Calculated Property |
| ρl | 386.18 | kg/m3 | 814.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 2.95e-05] | N/m | [323.48; 807.62] |
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 | -1.46910e-02 | |||
| Coefficient B | 1.49150e+02 | |||
| Coefficient C | -3.24220e+00 | |||
| Coefficient D | 1.41910e-03 | |||
| Coefficient E | -3.53710e-06 | |||
| Comment | Range stopped where the equation turns negative; ChemSep gives it to 814 K. | |||
| Temperature range, min. | 323.48 | |||
| Temperature range, max. | 807.62 | |||
| γ | 0.05 | N/m | 323.48 | Calculated Property |
| γ | 0.05 | N/m | 377.27 | Calculated Property |
| γ | 0.04 | N/m | 431.07 | Calculated Property |
| γ | 0.03 | N/m | 484.86 | Calculated Property |
| γ | 0.02 | N/m | 538.65 | Calculated Property |
| γ | 0.02 | N/m | 592.45 | Calculated Property |
| γ | 0.01 | N/m | 646.24 | Calculated Property |
| γ | 0.01 | N/m | 700.04 | Calculated Property |
| γ | 0.00 | N/m | 753.83 | Calculated Property |
| γ | 2.95e-05 | N/m | 807.62 | 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 | 1.56800e-04 | |||
| Coefficient B | 9.20310e-01 | |||
| Coefficient C | 7.04110e+02 | |||
| Coefficient D | 2.01970e+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 | 0.02 | 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 | 0.04 | W/m×K | 838.67 | Calculated Property |
| λgas | 0.05 | 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 | [323.48; 590.00] |
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 | -7.88980e-02 | |||
| Coefficient B | -2.90650e+01 | |||
| Coefficient C | -1.07960e+00 | |||
| Coefficient D | -8.46490e-04 | |||
| Coefficient E | -2.50740e-07 | |||
| Temperature range, min. | 323.48 | |||
| Temperature range, max. | 590.00 | |||
| λliquid | 0.15 | W/m×K | 323.48 | Calculated Property |
| λliquid | 0.15 | W/m×K | 353.09 | Calculated Property |
| λliquid | 0.14 | W/m×K | 382.71 | Calculated Property |
| λliquid | 0.14 | W/m×K | 412.32 | Calculated Property |
| λliquid | 0.13 | W/m×K | 441.93 | Calculated Property |
| λliquid | 0.12 | W/m×K | 471.55 | Calculated Property |
| λliquid | 0.12 | W/m×K | 501.16 | Calculated Property |
| λliquid | 0.11 | W/m×K | 530.77 | Calculated Property |
| λliquid | 0.11 | W/m×K | 560.39 | Calculated Property |
| λliquid | 0.10 | W/m×K | 590.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 2-methyl-1,4-dinitro-.
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
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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