- InChI
- InChI=1S/C13H16O8/c1-6(14)18-9-4-13(21-8(3)16)5-10(20-12(13)17)11(9)19-7(2)15/h9-11H,4-5H2,1-3H3
- InChI Key
- MPLSNFXRNHWLOA-UHFFFAOYSA-N
- Formula
- C13H16O8
- SMILES
-
CC(=O)OC1CC2(OC(C)=O)CC(OC2=O)
C1OC(C)=O - Molecular Weight1
- 300.26
- CAS
- 97101-00-3
- 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).
- 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 | 0.6738 | Relay (1.0) Calculated Property | |
| ΔfG° | -775.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1443.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.129 | Crippen Calculated Property | |
| McVol | 202.070 | ml/mol | McGowan Calculated Property |
| Pc | 2467.81 | kPa | Joback Calculated Property |
| Tboil | 575.38 | K | Relay (1.0) Calculated Property |
| Tc | 824.86 | K | Relay (1.0) Calculated Property |
| Tfus | 365.07 | K | Relay (1.0) Calculated Property |
| Vc | 0.765 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [653.14; 734.76] | J/mol×K | [833.40; 1060.92] | 
|
| Cp,gas | 653.14 | J/mol×K | 833.40 | Joback Calculated Property |
| Cp,gas | 668.35 | J/mol×K | 871.32 | Joback Calculated Property |
| Cp,gas | 682.82 | J/mol×K | 909.24 | Joback Calculated Property |
| Cp,gas | 696.63 | J/mol×K | 947.16 | Joback Calculated Property |
| Cp,gas | 709.85 | J/mol×K | 985.08 | Joback Calculated Property |
| Cp,gas | 722.54 | J/mol×K | 1023.00 | Joback Calculated Property |
| Cp,gas | 734.76 | J/mol×K | 1060.92 | Joback Calculated Property |
Similar Compounds
Sources
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