- InChI
- InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
- InChI Key
- PMGCQNGBLMMXEW-UHFFFAOYSA-N
- Formula
- C12H16O3
- SMILES
- CC(C)CCOC(=O)c1ccccc1O
- Molecular Weight1
- 208.25
- CAS
- 87-20-7
- Other Names
-
- 3-Methylbutyl 2-hydroxybenzoate
- 3-methylbutyl salicylate
- 34377-38-3
- Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
- Benzoic acid, o-hydroxy, 3-methylbutyl ester
- Isoamyl o-hydroxybenzoate
- Isoamylester kyseliny salicylove
- Isopentyl salicylate
- Isopentyl-2-hydroxyphenyl methanoate
- NSC 7952
- Orchidee
- Salicylic acid, 3-methylbutyl ester
- Salicylic acid, isopentyl ester
- Sanfoin
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- I : 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -556.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.16 | Aq. Solubility Prediction | |
| logPoct/wat | 2.595 | Crippen Calculated Property | |
| McVol | 169.490 | ml/mol | McGowan Calculated Property |
| Pc | 2966.57 | kPa | Joback Calculated Property |
| Inp | [1505.70; 1556.00] |
|
|
| Inp | 1515.00 | NIST | |
| Inp | 1515.40 | NIST | |
| Inp | Outlier 1556.00 | NIST | |
| Inp | 1534.00 | NIST | |
| Inp | 1505.70 | NIST | |
| Inp | 1506.70 | NIST | |
| Inp | 1535.00 | NIST | |
| Inp | 1538.00 | NIST | |
| Inp | 1542.00 | NIST | |
| Inp | 1506.00 | NIST | |
| Inp | 1509.00 | NIST | |
| Inp | 1528.00 | NIST | |
| Inp | 1528.00 | NIST | |
| I | [2021.00; 2037.10] |
|
|
| I | 2032.90 | NIST | |
| I | 2037.10 | NIST | |
| I | 2035.00 | NIST | |
| I | 2024.00 | NIST | |
| I | 2021.00 | NIST | |
| I | 2021.00 | NIST | |
| Tboil | 550.94 | K | Relay (1.0) Calculated Property |
| Tc | 771.40 | K | Relay (1.0) Calculated Property |
| Tfus | 265.78 | 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 | [448.59; 519.75] | J/mol×K | [657.11; 877.01] |
|
| Cp,gas | 448.59 | J/mol×K | 657.11 | Joback Calculated Property |
| Cp,gas | 462.38 | J/mol×K | 693.76 | Joback Calculated Property |
| Cp,gas | 475.31 | J/mol×K | 730.41 | Joback Calculated Property |
| Cp,gas | 487.44 | J/mol×K | 767.06 | Joback Calculated Property |
| Cp,gas | 498.85 | J/mol×K | 803.71 | Joback Calculated Property |
| Cp,gas | 509.60 | J/mol×K | 840.36 | Joback Calculated Property |
| Cp,gas | 519.75 | J/mol×K | 877.01 | Joback Calculated Property |
| η | [0.0000192; 0.0008293] | Pa×s | [420.30; 657.11] |
|
| η | 0.0008293 | Pa×s | 420.30 | Joback Calculated Property |
| η | 0.0003381 | Pa×s | 459.77 | Joback Calculated Property |
| η | 0.0001589 | Pa×s | 499.24 | Joback Calculated Property |
| η | 0.0000834 | Pa×s | 538.71 | Joback Calculated Property |
| η | 0.0000478 | Pa×s | 578.17 | Joback Calculated Property |
| η | 0.0000294 | Pa×s | 617.64 | Joback Calculated Property |
| η | 0.0000192 | Pa×s | 657.11 | Joback Calculated Property |
| ΔvapH | 73.00 | kJ/mol | 308.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 424.70 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to Isoamyl salicylate.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.