- InChI
- InChI=1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
- InChI Key
- KQQXUARABJGCMS-UHFFFAOYSA-N
- Formula
- C13H18O3
- SMILES
- CC(C)CCOC(=O)C(O)c1ccccc1
- Molecular Weight1
- 222.28
- CAS
- 5421-04-5
- Other Names
-
- Benzeneacetic acid, «alpha»-hydroxy-, 3-methylbutyl ester
- Atractyl
- Mandaverm
- Mandelic acid isoamyl ester
- Mandelic acid, isopentyl ester
- Spasmol
- Spasmostenyl
- Vermiparin
- Isopentyl alcohol, mandelate
- isopentyl phenylglycolate
- 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).
- 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 | 0.7485 | Relay (... Calculated Property | |
| ΔfG° | -204.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -567.88 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 23.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.83 | kJ/mol | Relay (... Calculated Property |
| IE | 8.97 | eV | Relay (... Calculated Property |
| log10WS | -2.03 | Relay (... Calculated Property | |
| logPoct/wat | 2.309 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 2548.19 | kPa | Joback Calculated Property |
| Tboil | 549.20 | K | Relay (... Calculated Property |
| Tc | 781.92 | K | Relay (... Calculated Property |
| Tfus | 308.51 | K | Relay (... Calculated Property |
| Vc | 0.664 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [502.90; 571.63] | J/mol×K | [691.11; 889.45] | 
|
| Cp,gas | 502.90 | J/mol×K | 691.11 | Joback Calculated Property |
| Cp,gas | 516.31 | J/mol×K | 724.17 | Joback Calculated Property |
| Cp,gas | 528.91 | J/mol×K | 757.22 | Joback Calculated Property |
| Cp,gas | 540.72 | J/mol×K | 790.28 | Joback Calculated Property |
| Cp,gas | 551.76 | J/mol×K | 823.34 | Joback Calculated Property |
| Cp,gas | 562.05 | J/mol×K | 856.40 | Joback Calculated Property |
| Cp,gas | 571.63 | J/mol×K | 889.45 | Joback Calculated Property |
| η | [0.0000353; 0.0043108] | Pa×s | [365.67; 691.11] |
|
| η | 0.0043108 | Pa×s | 365.67 | Joback Calculated Property |
| η | 0.0011538 | Pa×s | 419.91 | Joback Calculated Property |
| η | 0.0004175 | Pa×s | 474.15 | Joback Calculated Property |
| η | 0.0001861 | Pa×s | 528.39 | Joback Calculated Property |
| η | 0.0000964 | Pa×s | 582.63 | Joback Calculated Property |
| η | 0.0000559 | Pa×s | 636.87 | Joback Calculated Property |
| η | 0.0000353 | Pa×s | 691.11 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isoamyl mandelate.
Sources
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