- InChI
- InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3
- InChI Key
- RUIFULUFLANOCI-UHFFFAOYSA-N
- Formula
- C7H6N2O4
- SMILES
-
Cc1cc([N+](=O)[O-])cc([N+](=O)
[O-])c1 - Molecular Weight1
- 182.13
- CAS
- 618-85-9
- Other Names
-
- 1-METHYL-3,5-DINTRO-BENZENE
- 1-Methyl-3,5-dinitrobenzene
- 3,5-DNT
- 3,5-Dinitrotoluene
- Toluene, 3,5-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 | 0.7023 | ChemSep v8.3 pure component data Compiled value | |
| ΔcH°solid | -3569.00 | kJ/mol | NIST |
| μ | 4.32 | debye | ChemSep v8.3 pure component data Compiled value |
| ΔfG° | 234.00 | 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° | 74.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.811 | Crippen Calculated Property | |
| McVol | 120.570 | ml/mol | McGowan Calculated Property |
| Pc | 2150.00 | kPa | ChemSep v8.3 pure component data Compiled value |
| Ptriple | 0.04 | kPa | ChemSep v8.3 pure component data Compiled value |
| Tboil | 588.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tc | 800.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | [366.15; 366.15] | K |
|
| Tfus | 366.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 366.15 | K | ChemSep v8.3 pure component data Compiled value |
| Ttriple | 365.65 | 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 | 0.2380000 | ChemSep v8.3 pure component data Compiled value | |
| Zra | 0.19 | ChemSep v8.3 pure component data Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 62.60 | kJ/mol | 518.00 | 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 | [272.92; 442.15] | J/mol×K | [365.65; 588.00] |
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 | 2.11860e+02 | |||
| Coefficient B | -5.30580e+00 | |||
| Coefficient C | 1.21304e+00 | |||
| Coefficient D | 9.22500e-03 | |||
| Coefficient E | -3.43890e-06 | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 588.00 | |||
| Cp,liquid | 272.92 | J/mol×K | 365.65 | Calculated Property |
| Cp,liquid | 283.85 | J/mol×K | 390.36 | Calculated Property |
| Cp,liquid | 296.36 | J/mol×K | 415.06 | Calculated Property |
| Cp,liquid | 310.63 | J/mol×K | 439.77 | Calculated Property |
| Cp,liquid | 326.81 | J/mol×K | 464.47 | Calculated Property |
| Cp,liquid | 345.07 | J/mol×K | 489.18 | Calculated Property |
| Cp,liquid | 365.58 | J/mol×K | 513.88 | Calculated Property |
| Cp,liquid | 388.50 | J/mol×K | 538.59 | Calculated Property |
| Cp,liquid | 413.98 | J/mol×K | 563.29 | Calculated Property |
| Cp,liquid | 442.15 | J/mol×K | 588.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0020106; 0.0000558] | Pa×s | [365.65; 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 | -2.56520e-01 | |||
| Coefficient B | 2.09770e+03 | |||
| Coefficient C | -2.01470e+00 | |||
| Coefficient D | 1.49870e-06 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 714.00 | |||
| η | 0.0020106 | Pa×s | 365.65 | Calculated Property |
| η | 0.0009913 | Pa×s | 404.36 | Calculated Property |
| η | 0.0005505 | Pa×s | 443.06 | Calculated Property |
| η | 0.0003354 | Pa×s | 481.77 | Calculated Property |
| η | 0.0002201 | Pa×s | 520.47 | Calculated Property |
| η | 0.0001534 | Pa×s | 559.18 | Calculated Property |
| η | 0.0001124 | Pa×s | 597.88 | Calculated Property |
| η | 0.0000860 | Pa×s | 636.59 | Calculated Property |
| η | 0.0000682 | Pa×s | 675.29 | Calculated Property |
| η | 0.0000558 | Pa×s | 714.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [65.51; 25.00] | kJ/mol | [365.65; 790.40] |
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 | 5.98951e+01 | |||
| Coefficient B | -9.91558e-01 | |||
| Coefficient C | 3.41407e+00 | |||
| Coefficient D | -4.44899e+00 | |||
| Coefficient E | 2.23847e+00 | |||
| Critical temperature, Tc (K) | 8.00000e+02 | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 790.40 | |||
| ΔvapH | 65.51 | kJ/mol | 365.65 | Calculated Property |
| ΔvapH | 64.73 | kJ/mol | 412.84 | Calculated Property |
| ΔvapH | 63.80 | kJ/mol | 460.04 | Calculated Property |
| ΔvapH | 62.66 | kJ/mol | 507.23 | Calculated Property |
| ΔvapH | 61.13 | kJ/mol | 554.43 | Calculated Property |
| ΔvapH | 58.91 | kJ/mol | 601.62 | Calculated Property |
| ΔvapH | 55.56 | kJ/mol | 648.82 | Calculated Property |
| ΔvapH | 50.33 | kJ/mol | 696.01 | Calculated Property |
| ΔvapH | 41.89 | kJ/mol | 743.21 | Calculated Property |
| ΔvapH | 25.00 | kJ/mol | 790.40 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [440.63; 625.80] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.66884e+01 | |||
| Coefficient B | -6.87757e+03 | |||
| Coefficient C | -2.12820e+01 | |||
| Temperature range, min. | 440.63 | |||
| Temperature range, max. | 625.80 | |||
| Pvap | 1.33 | kPa | 440.63 | Calculated Property |
| Pvap | 2.87 | kPa | 461.20 | Calculated Property |
| Pvap | 5.77 | kPa | 481.78 | Calculated Property |
| Pvap | 10.94 | kPa | 502.35 | Calculated Property |
| Pvap | 19.66 | kPa | 522.93 | Calculated Property |
| Pvap | 33.73 | kPa | 543.50 | Calculated Property |
| Pvap | 55.57 | kPa | 564.08 | Calculated Property |
| Pvap | 88.27 | kPa | 584.65 | Calculated Property |
| Pvap | 135.71 | kPa | 605.23 | Calculated Property |
| Pvap | 202.64 | kPa | 625.80 | Calculated Property |
| Pvap | [0.03; 2131.04] | kPa | [365.65; 800.00] |
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 | 5.67108e+01 | |||
| Coefficient B | -1.03556e+04 | |||
| Coefficient C | -5.42348e+00 | |||
| Coefficient D | 2.37432e-07 | |||
| Coefficient E | 2.00000e+00 | |||
| Comment | Range stopped at Tc; ChemSep gives it to 814 K. | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 800.00 | |||
| Pvap | 0.03 | kPa | 365.65 | Calculated Property |
| Pvap | 0.39 | kPa | 413.91 | Calculated Property |
| Pvap | 2.94 | kPa | 462.17 | Calculated Property |
| Pvap | 14.41 | kPa | 510.43 | Calculated Property |
| Pvap | 51.56 | kPa | 558.69 | Calculated Property |
| Pvap | 145.55 | kPa | 606.96 | Calculated Property |
| Pvap | 342.66 | kPa | 655.22 | Calculated Property |
| Pvap | 700.05 | kPa | 703.48 | Calculated Property |
| Pvap | 1277.95 | kPa | 751.74 | Calculated Property |
| Pvap | 2131.04 | kPa | 800.00 | Calculated Property |
| Pvap | [0.04; 3391.98] | kPa | [365.65; 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 | 4.65523e+01 | |||
| Coefficient B | -9.30483e+03 | |||
| Coefficient C | -4.17683e+00 | |||
| Coefficient D | 1.51050e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 814.00 | |||
| Pvap | 0.04 | kPa | 365.65 | Calculated Property |
| Pvap | 0.46 | kPa | 415.47 | Calculated Property |
| Pvap | 3.40 | kPa | 465.28 | Calculated Property |
| Pvap | 16.56 | kPa | 515.10 | Calculated Property |
| Pvap | 60.09 | kPa | 564.92 | Calculated Property |
| Pvap | 175.30 | kPa | 614.73 | Calculated Property |
| Pvap | 433.53 | kPa | 664.55 | Calculated Property |
| Pvap | 944.08 | kPa | 714.37 | Calculated Property |
| Pvap | 1861.27 | kPa | 764.18 | Calculated Property |
| Pvap | 3391.98 | kPa | 814.00 | Calculated Property |
| Pvap | [8.53; 34.97] | kPa | [493.00; 543.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.35830e+01 | |||
| Coefficient B | -4.06451e+03 | |||
| Coefficient C | -1.37706e+02 | |||
| Reference | Maksimov, 1968 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 493.00 | |||
| Temperature range, max. | 543.00 | |||
| Pvap | 8.53 | kPa | 493.00 | Calculated Property |
| Pvap | 10.17 | kPa | 498.56 | Calculated Property |
| Pvap | 12.06 | kPa | 504.11 | Calculated Property |
| Pvap | 14.24 | kPa | 509.67 | Calculated Property |
| Pvap | 16.72 | kPa | 515.22 | Calculated Property |
| Pvap | 19.54 | kPa | 520.78 | Calculated Property |
| Pvap | 22.74 | kPa | 526.33 | Calculated Property |
| Pvap | 26.36 | kPa | 531.89 | Calculated Property |
| Pvap | 30.42 | kPa | 537.44 | Calculated Property |
| Pvap | 34.97 | kPa | 543.00 | Calculated Property |
| Pvap | [8.53; 34.97] | kPa | [493.00; 543.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.35830e+01 | |||
| Coefficient B | -4.06451e+03 | |||
| Coefficient C | -1.37706e+02 | |||
| Reference | Maksimov, 1968, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 493.00 | |||
| Temperature range, max. | 543.00 | |||
| Pvap | 8.53 | kPa | 493.00 | Calculated Property |
| Pvap | 10.17 | kPa | 498.56 | Calculated Property |
| Pvap | 12.06 | kPa | 504.11 | Calculated Property |
| Pvap | 14.24 | kPa | 509.67 | Calculated Property |
| Pvap | 16.72 | kPa | 515.22 | Calculated Property |
| Pvap | 19.54 | kPa | 520.78 | Calculated Property |
| Pvap | 22.74 | kPa | 526.33 | Calculated Property |
| Pvap | 26.36 | kPa | 531.89 | Calculated Property |
| Pvap | 30.42 | kPa | 537.44 | Calculated Property |
| Pvap | 34.97 | kPa | 543.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ρl | [1294.88; 600.12] | kg/m3 | [365.65; 800.00] |
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 | 8.32842e+01 | |||
| Coefficient B | 2.27000e-01 | |||
| Coefficient C | 8.14010e+02 | |||
| Coefficient D | 2.71550e-01 | |||
| Comment | Range stopped at Tc; ChemSep gives it to 814 K. | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 800.00 | |||
| ρl | 1294.88 | kg/m3 | 365.65 | Calculated Property |
| ρl | 1246.09 | kg/m3 | 413.91 | Calculated Property |
| ρl | 1194.91 | kg/m3 | 462.17 | Calculated Property |
| ρl | 1140.77 | kg/m3 | 510.43 | Calculated Property |
| ρl | 1082.85 | kg/m3 | 558.69 | Calculated Property |
| ρl | 1019.94 | kg/m3 | 606.96 | Calculated Property |
| ρl | 949.95 | kg/m3 | 655.22 | Calculated Property |
| ρl | 868.94 | kg/m3 | 703.48 | Calculated Property |
| ρl | 767.29 | kg/m3 | 751.74 | Calculated Property |
| ρl | 600.12 | kg/m3 | 800.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 1.69e-05] | N/m | [365.65; 790.40] |
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 | -2.02200e-02 | |||
| Coefficient B | 1.91130e+02 | |||
| Coefficient C | -3.40620e+00 | |||
| Coefficient D | 1.62800e-03 | |||
| Coefficient E | -3.23760e-06 | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 790.40 | |||
| γ | 0.05 | N/m | 365.65 | Calculated Property |
| γ | 0.04 | N/m | 412.84 | Calculated Property |
| γ | 0.03 | N/m | 460.04 | Calculated Property |
| γ | 0.03 | N/m | 507.23 | Calculated Property |
| γ | 0.02 | N/m | 554.43 | Calculated Property |
| γ | 0.02 | N/m | 601.62 | Calculated Property |
| γ | 0.01 | N/m | 648.82 | Calculated Property |
| γ | 0.01 | N/m | 696.01 | Calculated Property |
| γ | 0.00 | N/m | 743.21 | Calculated Property |
| γ | 1.69e-05 | N/m | 790.40 | 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 | 1.44330e-04 | |||
| Coefficient B | 9.28150e-01 | |||
| Coefficient C | 6.84420e+02 | |||
| Coefficient D | 2.40210e+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 | 0.02 | 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 | 0.05 | W/m×K | 919.33 | Calculated Property |
| λgas | 0.05 | W/m×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λliquid | [0.14; 0.10] | W/m×K | [365.65; 588.00] |
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 | -2.97950e-02 | |||
| Coefficient B | -1.34570e+02 | |||
| Coefficient C | -6.32030e-01 | |||
| Coefficient D | -2.17510e-03 | |||
| Coefficient E | 3.03880e-07 | |||
| Temperature range, min. | 365.65 | |||
| Temperature range, max. | 588.00 | |||
| λliquid | 0.14 | W/m×K | 365.65 | Calculated Property |
| λliquid | 0.14 | W/m×K | 390.36 | Calculated Property |
| λliquid | 0.13 | W/m×K | 415.06 | Calculated Property |
| λliquid | 0.13 | W/m×K | 439.77 | Calculated Property |
| λliquid | 0.12 | W/m×K | 464.47 | Calculated Property |
| λliquid | 0.12 | W/m×K | 489.18 | Calculated Property |
| λliquid | 0.12 | W/m×K | 513.88 | Calculated Property |
| λliquid | 0.11 | W/m×K | 538.59 | Calculated Property |
| λliquid | 0.11 | W/m×K | 563.29 | Calculated Property |
| λliquid | 0.10 | W/m×K | 588.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-methyl-3,5-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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