- InChI
- InChI=1S/C12H14O3/c1-4-9(3)12(14)15-11-6-8(2)5-10(13)7-11/h4-7,13H,1-3H3/b9-4-
- InChI Key
- AFRZSDNGGFCOLA-WTKPLQERSA-N
- Formula
- C12H14O3
- SMILES
- CC=C(C)C(=O)Oc1cc(C)cc(O)c1
- Molecular Weight1
- 206.24
- 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).
- I : 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 | 0.6822 | Relay (1.0) Calculated Property | |
| ΔfG° | -163.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -448.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.572 | Crippen Calculated Property | |
| McVol | 165.190 | ml/mol | McGowan Calculated Property |
| Pc | 3079.57 | kPa | Joback Calculated Property |
| I | [2767.00; 2767.00] |
|
|
| I | 2767.00 | NIST | |
| I | 2767.00 | NIST | |
| Tboil | 567.50 | K | Relay (1.0) Calculated Property |
| Tc | 801.08 | K | Relay (1.0) Calculated Property |
| Tfus | 358.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.581 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [424.33; 491.17] | J/mol×K | [666.57; 895.59] |
|
| Cp,gas | 424.33 | J/mol×K | 666.57 | Joback Calculated Property |
| Cp,gas | 437.20 | J/mol×K | 704.74 | Joback Calculated Property |
| Cp,gas | 449.27 | J/mol×K | 742.91 | Joback Calculated Property |
| Cp,gas | 460.61 | J/mol×K | 781.08 | Joback Calculated Property |
| Cp,gas | 471.32 | J/mol×K | 819.25 | Joback Calculated Property |
| Cp,gas | 481.48 | J/mol×K | 857.42 | Joback Calculated Property |
| Cp,gas | 491.17 | J/mol×K | 895.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Orcinyl angelate.
Sources
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