- InChI
- InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
- InChI Key
- UATJOMSPNYCXIX-UHFFFAOYSA-N
- Formula
- C6H3N3O6
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
cc([N+](=O)[O-])c1 - Molecular Weight1
- 213.10
- CAS
- 99-35-4
- Other Names
-
- 1,3,5-trinitrobenzene [1,3,5-TNB]
- Benzene,1,3,5-trinitro-
- NSC 36931
- Rcra waste number U234
- TNB
- Trinitrobenzeen
- Trinitrobenzene
- Trinitrobenzol
- s-Trinitrobenzene
- sym-Trinitrobenzene
- syn-Trinitrobenzene
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-2785.00; -2745.90] | kJ/mol |
|
| ΔcH°solid | -2753.00 ± 0.40 | kJ/mol | NIST |
| ΔcH°solid | -2745.90 ± 2.80 | kJ/mol | NIST |
| ΔcH°solid | -2746.80 ± 2.80 | kJ/mol | NIST |
| ΔcH°solid | -2785.00 | kJ/mol | NIST |
| EA | 2.63 | eV | NIST |
| ΔfG° | 199.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 14.14 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -37.00 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 38.64 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 107.30 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 82.32 | kJ/mol | Joback Calculated Property |
| IE | 10.96 ± 0.02 | eV | NIST |
| log10WS | [-2.89; -2.89] |
|
|
| log10WS | -2.89 | Aq. Sol... | |
| log10WS | -2.89 | Estimat... | |
| logPoct/wat | 1.411 | Crippen Calculated Property | |
| McVol | 123.900 | ml/mol | McGowan Calculated Property |
| Pc | 4710.65 | kPa | Joback Calculated Property |
| Inp | [284.47; 287.18] |
|
|
| Inp | 284.47 | NIST | |
| Inp | 287.18 | NIST | |
| Inp | 285.91 | NIST | |
| Inp | 284.47 | NIST | |
| Tboil | 828.84 | K | Joback Calculated Property |
| Tc | 1125.82 | K | Joback Calculated Property |
| Tfus | [394.20; 398.40] | K |
|
| Tfus | 394.65 | K | Aq. Sol... |
| Tfus | 394.20 ± 0.10 | K | NIST |
| Tfus | 398.40 ± 1.00 | K | NIST |
| Tfus | 396.15 ± 1.00 | K | NIST |
| Tfus | 397.70 ± 1.00 | K | NIST |
| Vc | 0.509 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [322.71; 352.12] | J/mol×K | [828.84; 1125.82] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 320 325 330 335 340 345 350 355 900 1000 1100 | ||||
| Cp,gas | 322.71 | J/mol×K | 828.84 | Joback Calculated Property |
| Cp,gas | 329.63 | J/mol×K | 878.34 | Joback Calculated Property |
| Cp,gas | 335.65 | J/mol×K | 927.83 | Joback Calculated Property |
| Cp,gas | 340.84 | J/mol×K | 977.33 | Joback Calculated Property |
| Cp,gas | 345.27 | J/mol×K | 1026.83 | Joback Calculated Property |
| Cp,gas | 349.01 | J/mol×K | 1076.33 | Joback Calculated Property |
| Cp,gas | 352.12 | J/mol×K | 1125.82 | Joback Calculated Property |
| Cp,solid | [214.60; 222.70] | J/mol×K | [298.15; 298.15] |
|
| Cp,solid | 214.60 | J/mol×K | 298.15 | NIST |
| Cp,solid | 222.70 | J/mol×K | 298.15 | NIST |
| ΔfusH | [1.90; 14.81] | kJ/mol | [370.00; 380.30] |
|
| ΔfusH | 1.90 | kJ/mol | 370.00 | NIST |
| ΔfusH | 14.81 | kJ/mol | 380.30 | NIST |
| ΔfusH | 14.80 | kJ/mol | 380.30 | NIST |
| ΔvapH | 70.30 | kJ/mol | 530.00 | NIST |
| ΔfusS | [5.13; 38.95] | J/mol×K | [370.00; 380.30] |
|
| ΔfusS | 5.13 | J/mol×K | 370.00 | NIST |
| ΔfusS | 38.95 | J/mol×K | 380.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [477.42; 656.63] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 2.34627e+01 | |||
| Coefficient B | -1.50053e+04 | |||
| Coefficient C | 1.70052e+02 | |||
| Temperature range, min. | 477.42 | |||
| Temperature range, max. | 656.63 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 500 550 600 650 | ||||
| Pvap | 1.33 | kPa | 477.42 | Calculated Property |
| Pvap | 2.66 | kPa | 497.33 | Calculated Property |
| Pvap | 5.11 | kPa | 517.24 | Calculated Property |
| Pvap | 9.44 | kPa | 537.16 | Calculated Property |
| Pvap | 16.88 | kPa | 557.07 | Calculated Property |
| Pvap | 29.26 | kPa | 576.98 | Calculated Property |
| Pvap | 49.29 | kPa | 596.89 | Calculated Property |
| Pvap | 80.87 | kPa | 616.81 | Calculated Property |
| Pvap | 129.48 | kPa | 636.72 | Calculated Property |
| Pvap | 202.65 | kPa | 656.63 | Calculated Property |
| Pvap | [5.24e-03; 101.39] | kPa | [398.40; 748.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 4.23638e+01 | |||
| Coefficient B | -1.03546e+04 | |||
| Coefficient C | -3.61178e+00 | |||
| Coefficient D | -2.01475e-09 | |||
| Temperature range, min. | 398.40 | |||
| Temperature range, max. | 748.00 | |||
|
T(K) Vapor pressure (kPa) 0 20 40 60 80 100 400 500 600 700 | ||||
| Pvap | 5.24e-03 | kPa | 398.40 | Calculated Property |
| Pvap | 0.04 | kPa | 437.24 | Calculated Property |
| Pvap | 0.19 | kPa | 476.09 | Calculated Property |
| Pvap | 0.74 | kPa | 514.93 | Calculated Property |
| Pvap | 2.34 | kPa | 553.78 | Calculated Property |
| Pvap | 6.24 | kPa | 592.62 | Calculated Property |
| Pvap | 14.53 | kPa | 631.47 | Calculated Property |
| Pvap | 30.29 | kPa | 670.31 | Calculated Property |
| Pvap | 57.60 | kPa | 709.16 | Calculated Property |
| Pvap | 101.39 | kPa | 748.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,5-Trinitrobenzene.
Mixtures
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Solubility of 4-Nitrotoluene, 2,6-Dinitrotoluene, 2,3-Dinitrotoluene, and 1,3,5-Trinitrobenzene in Pure Water and Seawater
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.