- InChI
- InChI=1S/C13H16O3/c1-11(14)7-8-13(15)16-10-9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
- InChI Key
- FJEDCBJSNFURKI-UHFFFAOYSA-N
- Formula
- C13H16O3
- SMILES
- CC(=O)CCC(=O)OCCc1ccccc1
- Molecular Weight1
- 220.26
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.6505 | Relay (1.0) Calculated Property | |
| ΔfG° | -191.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -474.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.141 | Crippen Calculated Property | |
| McVol | 179.280 | ml/mol | McGowan Calculated Property |
| Pc | 2436.25 | kPa | Joback Calculated Property |
| I | [2617.00; 2617.00] |
|
|
| I | 2617.00 | NIST | |
| I | 2617.00 | NIST | |
| Tboil | 585.89 | K | Relay (1.0) Calculated Property |
| Tc | 783.53 | K | Relay (1.0) Calculated Property |
| Tfus | 284.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.653 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [462.59; 535.78] | J/mol×K | [653.68; 863.60] |
|
| Cp,gas | 462.59 | J/mol×K | 653.68 | Joback Calculated Property |
| Cp,gas | 476.96 | J/mol×K | 688.67 | Joback Calculated Property |
| Cp,gas | 490.43 | J/mol×K | 723.65 | Joback Calculated Property |
| Cp,gas | 503.02 | J/mol×K | 758.64 | Joback Calculated Property |
| Cp,gas | 514.76 | J/mol×K | 793.62 | Joback Calculated Property |
| Cp,gas | 525.67 | J/mol×K | 828.61 | Joback Calculated Property |
| Cp,gas | 535.78 | J/mol×K | 863.60 | Joback Calculated Property |
| η | [0.0001721; 0.0017744] | Pa×s | [384.78; 653.68] |
|
| η | 0.0017744 | Pa×s | 384.78 | Joback Calculated Property |
| η | 0.0009819 | Pa×s | 429.60 | Joback Calculated Property |
| η | 0.0006076 | Pa×s | 474.41 | Joback Calculated Property |
| η | 0.0004085 | Pa×s | 519.23 | Joback Calculated Property |
| η | 0.0002925 | Pa×s | 564.05 | Joback Calculated Property |
| η | 0.0002200 | Pa×s | 608.86 | Joback Calculated Property |
| η | 0.0001721 | Pa×s | 653.68 | Joback Calculated Property |
Similar Compounds
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Sources
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