- InChI
- InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H
- InChI Key
- IXHMHWIBCIYOAZ-UHFFFAOYSA-N
- Formula
- C6H3N3O8
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c(O)c([N+](=O)[O-])c1O - Molecular Weight1
- 245.10
- CAS
- 82-71-3
- Other Names
-
- 1,3-Benzenediol, 2,4,6-trinitro-
- Styphnic acid
- Resorcinol, 2,4,6-trinitro-
- 2,4-Dihydroxy-1,3,5-trinitrobenzene
- 2,4,6-Trinitro-1,3-benzenediol
- 1,3-Dihydroxy-2,4,6-trinitrobenzene
- 3-Hydroxy-2,4,6-trinitrophenol
- NSC 36932
- 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).
- 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).
- 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).
- 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 | [-2356.90; -2246.89] | kJ/mol |
|
| ΔcH°solid | -2322.30 ± 6.90 | kJ/mol | NIST |
| ΔcH°solid | -2356.90 | kJ/mol | NIST |
| ΔcH°solid | -2246.89 | kJ/mol | NIST |
| ΔfG° | -109.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -340.48 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | [-542.92; -433.00] | kJ/mol |
|
| ΔfH°solid | -467.50 ± 6.90 | kJ/mol | NIST |
| ΔfH°solid | -433.00 | kJ/mol | NIST |
| ΔfH°solid | -542.92 | kJ/mol | NIST |
| ΔfusH° | 50.21 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 120.80 ± 1.10 | kJ/mol | NIST |
| ΔvapH° | 108.35 | kJ/mol | Joback Calculated Property |
| log10WS | -2.52 | Crippen Calculated Property | |
| logPoct/wat | 0.822 | Crippen Calculated Property | |
| McVol | 135.640 | ml/mol | McGowan Calculated Property |
| Pc | 7444.46 | kPa | Joback Calculated Property |
| Tboil | 990.08 | K | Joback Calculated Property |
| Tc | 1291.24 | K | Joback Calculated Property |
| Tfus | 454.90 ± 0.40 | K | NIST |
| Vc | 0.442 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [386.10; 458.55] | J/mol×K | [990.08; 1291.24] |
|
| Cp,gas | 386.10 | J/mol×K | 990.08 | Joback Calculated Property |
| Cp,gas | 394.99 | J/mol×K | 1040.27 | Joback Calculated Property |
| Cp,gas | 404.78 | J/mol×K | 1090.47 | Joback Calculated Property |
| Cp,gas | 415.76 | J/mol×K | 1140.66 | Joback Calculated Property |
| Cp,gas | 428.20 | J/mol×K | 1190.86 | Joback Calculated Property |
| Cp,gas | 442.37 | J/mol×K | 1241.05 | Joback Calculated Property |
| Cp,gas | 458.55 | J/mol×K | 1291.24 | Joback Calculated Property |
| ΔfusH | [33.50; 33.50] | kJ/mol | [454.80; 454.90] |
|
| ΔfusH | 33.50 | kJ/mol | 454.80 | NIST |
| ΔfusH | 33.50 | kJ/mol | 454.80 | NIST |
| ΔfusH | 33.50 | kJ/mol | 454.90 | NIST |
| ΔfusS | 73.60 | J/mol×K | 454.90 | NIST |
Similar Compounds
Find more compounds similar to 2,4,6-Trinitroresorcinol.
Sources
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