- 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
- 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
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -567.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.309 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Pc | 2445.89 | kPa | Joback Calculated Property |
| Tboil | 549.20 | K | Relay (1.0) Calculated Property |
| Tc | 782.72 | K | Relay (1.0) Calculated Property |
| Tfus | 306.82 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.50; 568.03] | J/mol×K | [673.24; 869.50] | 
|
| Cp,gas | 498.50 | J/mol×K | 673.24 | Joback Calculated Property |
| Cp,gas | 512.15 | J/mol×K | 705.95 | Joback Calculated Property |
| Cp,gas | 524.94 | J/mol×K | 738.66 | Joback Calculated Property |
| Cp,gas | 536.90 | J/mol×K | 771.37 | Joback Calculated Property |
| Cp,gas | 548.05 | J/mol×K | 804.08 | Joback Calculated Property |
| Cp,gas | 558.42 | J/mol×K | 836.79 | Joback Calculated Property |
| Cp,gas | 568.03 | J/mol×K | 869.50 | Joback Calculated Property |
| η | [0.0000334; 0.0090372] | Pa×s | [335.84; 673.24] |
|
| η | 0.0090372 | Pa×s | 335.84 | Joback Calculated Property |
| η | 0.0018196 | Pa×s | 392.07 | Joback Calculated Property |
| η | 0.0005477 | Pa×s | 448.31 | Joback Calculated Property |
| η | 0.0002154 | Pa×s | 504.54 | Joback Calculated Property |
| η | 0.0001022 | Pa×s | 560.77 | Joback Calculated Property |
| η | 0.0000555 | Pa×s | 617.01 | Joback Calculated Property |
| η | 0.0000334 | Pa×s | 673.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to ISOPENTYL DL-MANDELATE.
Sources
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