- InChI
- InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
- InChI Key
- ITATYELQCJRCCK-UHFFFAOYSA-N
- Formula
- C9H10O3
- SMILES
- COC(=O)C(O)c1ccccc1
- Molecular Weight1
- 166.17
- CAS
- 4358-87-6
- Other Names
-
- Methyl dl-mandelate
- Benzeneacetic acid, «alpha»-hydroxy-, methyl ester, (.+/-.)-
- Benzeneacetic acid, «alpha»-hydroxy-, methyl ester, (±)-
- Methyl hydroxy(phenyl)acetate
- DL-Mandelic acid, methyl ester
- NSC 6539
- Methyl 2-hydroxy-2-phenylethanoate
- methyl (±)-glycolate
- 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).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | -235.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -394.87 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.35 | kJ/mol | Joback Calculated Property |
| log10WS | -1.28 | Crippen Calculated Property | |
| logPoct/wat | 0.893 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Pc | 3881.95 | kPa | Joback Calculated Property |
| Inp | [1244.00; 1309.20] |
|
|
| Inp | 1309.20 | NIST | |
| Inp | 1244.00 | NIST | |
| Tboil | 600.03 | K | Joback Calculated Property |
| Tc | 805.31 | K | Joback Calculated Property |
| Tfus | 335.59 | K | Joback Calculated Property |
| Vc | 0.469 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [304.57; 358.96] | J/mol×K | [600.03; 805.31] |
|
| Cp,gas | 304.57 | J/mol×K | 600.03 | Joback Calculated Property |
| Cp,gas | 315.18 | J/mol×K | 634.24 | Joback Calculated Property |
| Cp,gas | 325.16 | J/mol×K | 668.46 | Joback Calculated Property |
| Cp,gas | 334.50 | J/mol×K | 702.67 | Joback Calculated Property |
| Cp,gas | 343.24 | J/mol×K | 736.89 | Joback Calculated Property |
| Cp,gas | 351.39 | J/mol×K | 771.10 | Joback Calculated Property |
| Cp,gas | 358.96 | J/mol×K | 805.31 | Joback Calculated Property |
| η | [0.0000761; 0.0059290] | Pa×s | [335.59; 600.03] |
|
| η | 0.0059290 | Pa×s | 335.59 | Joback Calculated Property |
| η | 0.0018822 | Pa×s | 379.66 | Joback Calculated Property |
| η | 0.0007586 | Pa×s | 423.74 | Joback Calculated Property |
| η | 0.0003629 | Pa×s | 467.81 | Joback Calculated Property |
| η | 0.0001971 | Pa×s | 511.88 | Joback Calculated Property |
| η | 0.0001179 | Pa×s | 555.96 | Joback Calculated Property |
| η | 0.0000761 | Pa×s | 600.03 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 408.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to Methyl mandelate.
Sources
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