- InChI
- InChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16
- InChI Key
- LZMONXBJUOXABQ-UHFFFAOYSA-N
- Formula
- C6Cl3N3O6
- SMILES
-
O=[N+]([O-])c1c(Cl)c([N+](=O)[
O-])c(Cl)c([N+](=O)[O-])c1Cl - Molecular Weight1
- 316.44
- CAS
- 2631-68-7
- Other Names
-
- 1,3,5-Trichloro-2,4,6-Trinitrobenzene
- 1,3,5-trichlorotrinitrobenzene
- Bulbosan
- TCTNB
- Trichloro-1,3,5-Trinitrobenzene
- sym-Trichlorotrinitrobenzene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pvap : Vapor pressure (kPa).
- 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 |
|---|---|---|---|
| ω | 0.8006 | Relay (1.0) Calculated Property | |
| ΔfG° | 134.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 86.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.371 | Crippen Calculated Property | |
| McVol | 160.620 | ml/mol | McGowan Calculated Property |
| Pc | 3843.54 | kPa | Joback Calculated Property |
| Tboil | 557.56 | K | Relay (1.0) Calculated Property |
| Tc | 933.62 | K | Relay (1.0) Calculated Property |
| Tfus | 462.02 | K | Relay (1.0) Calculated Property |
| Vc | 0.547 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [355.34; 367.06] | J/mol×K | [956.07; 1254.68] | 
|
| Cp,gas | 355.34 | J/mol×K | 956.07 | Joback Calculated Property |
| Cp,gas | 359.05 | J/mol×K | 1005.84 | Joback Calculated Property |
| Cp,gas | 362.01 | J/mol×K | 1055.61 | Joback Calculated Property |
| Cp,gas | 364.25 | J/mol×K | 1105.37 | Joback Calculated Property |
| Cp,gas | 365.82 | J/mol×K | 1155.14 | Joback Calculated Property |
| Cp,gas | 366.74 | J/mol×K | 1204.91 | Joback Calculated Property |
| Cp,gas | 367.06 | J/mol×K | 1254.68 | Joback Calculated Property |
| ΔvapH | [43.20; 68.90] | kJ/mol | [523.00; 523.00] |
|
| ΔvapH | 68.90 | kJ/mol | 523.00 | NIST |
| ΔvapH | 43.20 | kJ/mol | 523.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [452.55; 623.48] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.86130e+01 | |||
| Coefficient B | -8.29322e+03 | |||
| Temperature range, min. | 452.55 | |||
| Temperature range, max. | 623.48 | |||
| Pvap | 1.33 | kPa | 452.55 | Calculated Property |
| Pvap | 2.79 | kPa | 471.54 | Calculated Property |
| Pvap | 5.51 | kPa | 490.53 | Calculated Property |
| Pvap | 10.35 | kPa | 509.53 | Calculated Property |
| Pvap | 18.57 | kPa | 528.52 | Calculated Property |
| Pvap | 32.01 | kPa | 547.51 | Calculated Property |
| Pvap | 53.18 | kPa | 566.50 | Calculated Property |
| Pvap | 85.51 | kPa | 585.50 | Calculated Property |
| Pvap | 133.44 | kPa | 604.49 | Calculated Property |
| Pvap | 202.66 | kPa | 623.48 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3,5-trichloro-2,4,6-trinitro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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