- InChI
- InChI=1S/C12H5N5O9S/c18-14(19)5-1-7(16(22)23)11-9(3-5)27(26)10-4-6(15(20)21)2-8(17(24)25)12(10)13-11/h1-4,13H
- InChI Key
- MACCEORDICAAII-UHFFFAOYSA-N
- Formula
- C12H5N5O9S
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c2c(c1)S(=O)c1cc([N+](=O)[O-]) cc([N+](=O)[O-])c1N2 - Molecular Weight1
- 395.26
- CAS
- 27050-53-9
- 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).
- 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 |
|---|---|---|---|
| ΔcH°solid | -5540.74 | kJ/mol | NIST |
| ΔfG° | 316.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 4.95 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -498.01 | kJ/mol | NIST |
| ΔfusH° | 74.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 135.72 | kJ/mol | Joback Calculated Property |
| log10WS | -5.29 | Crippen Calculated Property | |
| logPoct/wat | 2.543 | Crippen Calculated Property | |
| McVol | 223.440 | ml/mol | McGowan Calculated Property |
| Pc | 4305.56 | kPa | Joback Calculated Property |
| Tboil | 1257.58 | K | Joback Calculated Property |
| Tc | 1572.83 | K | Joback Calculated Property |
| Tfus | 1143.66 | K | Joback Calculated Property |
| Vc | 0.904 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [655.45; 701.51] | J/mol×K | [1257.58; 1572.83] | 
|
| Cp,gas | 655.45 | J/mol×K | 1257.58 | Joback Calculated Property |
| Cp,gas | 662.11 | J/mol×K | 1310.12 | Joback Calculated Property |
| Cp,gas | 668.91 | J/mol×K | 1362.66 | Joback Calculated Property |
| Cp,gas | 676.06 | J/mol×K | 1415.20 | Joback Calculated Property |
| Cp,gas | 683.74 | J/mol×K | 1467.74 | Joback Calculated Property |
| Cp,gas | 692.16 | J/mol×K | 1520.29 | Joback Calculated Property |
| Cp,gas | 701.51 | J/mol×K | 1572.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,7,9-Tetranitrophenothiazine,5-oxide.
Sources
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