- InChI
- InChI=1S/C14H14O6/c1-19-10(7-15)5-8-3-2-4-9-6-11(13(16)17)14(18)20-12(8)9/h2-4,6,10,15H,5,7H2,1H3,(H,16,17)
- InChI Key
- LNSCQJMHUICSSU-UHFFFAOYSA-N
- Formula
- C14H14O6
- SMILES
-
COC(CO)Cc1cccc2cc(C(=O)O)c(=O)
oc12 - Molecular Weight1
- 278.26
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- Inp : Non-polar retention indices.
- 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 | 1.0252 | Relay (1.0) Calculated Property | |
| ΔfG° | -502.50 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -852.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 131.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.041 | Crippen Calculated Property | |
| McVol | 195.820 | ml/mol | McGowan Calculated Property |
| Pc | 2358.77 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2074.00 | NIST | |
| Tboil | 692.14 | K | Relay (1.0) Calculated Property |
| Tc | 974.30 | K | Relay (1.0) Calculated Property |
| Tfus | 417.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.699 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Mercumallylic acid.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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