- 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-DINITROTOLUENE
- 3,5-DNT
- Toluene, 3,5-dinitro-
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| ΔcH°solid | -3569.00 | kJ/mol | NIST |
| ΔfG° | 172.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 4.26 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.96 | kJ/mol | Joback Calculated Property |
| log10WS | -3.25 | Crippen Calculated Property | |
| logPoct/wat | 1.811 | Crippen Calculated Property | |
| McVol | 120.570 | ml/mol | McGowan Calculated Property |
| Pc | 4082.92 | kPa | Joback Calculated Property |
| Tboil | 699.88 | K | Joback Calculated Property |
| Tc | 974.05 | K | Joback Calculated Property |
| Tfus | 507.33 | K | Joback Calculated Property |
| Vc | 0.483 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [299.55; 345.36] | J/mol×K | [699.88; 974.05] | 
|
| Cp,gas | 299.55 | J/mol×K | 699.88 | Joback Calculated Property |
| Cp,gas | 309.27 | J/mol×K | 745.58 | Joback Calculated Property |
| Cp,gas | 318.09 | J/mol×K | 791.27 | Joback Calculated Property |
| Cp,gas | 326.05 | J/mol×K | 836.97 | Joback Calculated Property |
| Cp,gas | 333.22 | J/mol×K | 882.66 | Joback Calculated Property |
| Cp,gas | 339.64 | J/mol×K | 928.36 | Joback Calculated Property |
| Cp,gas | 345.36 | J/mol×K | 974.05 | Joback Calculated Property |
| ΔvapH | 62.60 | kJ/mol | 518.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [440.63; 625.80] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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 | [0.04; 3391.98] | kPa | [365.65; 814.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 4.65523e+01 | |||
| Coefficient B | -9.30483e+03 | |||
| Coefficient C | -4.17683e+00 | |||
| Coefficient D | 1.51050e-06 | |||
| 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 |
Similar Compounds
Find more compounds similar to Benzene, 1-methyl-3,5-dinitro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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