- InChI
- InChI=1S/C24H9N9O18/c34-25(35)13-4-16(28(40)41)22(17(5-13)29(42)43)10-1-11(23-18(30(44)45)6-14(26(36)37)7-19(23)31(46)47)3-12(2-10)24-20(32(48)49)8-15(27(38)39)9-21(24)33(50)51/h1-9H
- InChI Key
- XRORFQKOIIMHEE-UHFFFAOYSA-N
- Formula
- C24H9N9O18
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c(-c2cc(-c3c([N+](=O)[O-])cc([ N+](=O)[O-])cc3[N+](=O)[O-])cc (-c3c([N+](=O)[O-])cc([N+](=O) [O-])cc3[N+](=O)[O-])c2)c([N+] (=O)[O-])c1 - Molecular Weight1
- 711.38
- CAS
- 58505-78-5
- ω : Acentric Factor.
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- 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 | 1.7828 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -10486.00 ± 7.90 | kJ/mol | NIST |
| ΔfG° | 814.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 407.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -244.00 ± 17.00 | kJ/mol | NIST |
| ΔfusH° | 132.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 196.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -9.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.861 | Crippen Calculated Property | |
| McVol | 410.760 | ml/mol | McGowan Calculated Property |
| Pc | 1966.56 | kPa | Joback Calculated Property |
| Tboil | 809.26 | K | Relay (1.0) Calculated Property |
| Tc | 1483.80 | K | Relay (1.0) Calculated Property |
| Tfus | 543.10 | K | Relay (1.0) Calculated Property |
| Vc | 1.325 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1265.59; 1778.99] | J/mol×K | [2276.58; 2929.34] | 
|
| Cp,gas | 1265.59 | J/mol×K | 2276.58 | Joback Calculated Property |
| Cp,gas | 1306.41 | J/mol×K | 2385.37 | Joback Calculated Property |
| Cp,gas | 1362.24 | J/mol×K | 2494.17 | Joback Calculated Property |
| Cp,gas | 1435.24 | J/mol×K | 2602.96 | Joback Calculated Property |
| Cp,gas | 1527.59 | J/mol×K | 2711.75 | Joback Calculated Property |
| Cp,gas | 1641.45 | J/mol×K | 2820.54 | Joback Calculated Property |
| Cp,gas | 1778.99 | J/mol×K | 2929.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,5-Tripicrylbenzene.
Sources
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