- InChI
- InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
- InChI Key
- KTHADMDGDNYQRX-UHFFFAOYSA-N
- Formula
- C11H11NO2
- SMILES
- COC(=O)Cc1c[nH]c2ccccc12
- Molecular Weight1
- 189.21
- CAS
- 1912-33-0
- Other Names
-
- (1H-Indol-3-yl)-acetic acid methyl ester
- IAA Methyl ester
- Indole-3-acetic acid, methyl ester
- Indole-3-methyl acetate
- Indoleacetic acid, methyl
- Methyl 1H-indole-3-acetate
- Methyl 3-indolylacetate
- Methyl ester of 3-indoleacetic acid
- Methyl indol-3-ylacetate
- Methyl indole-3-acetate
- Methyl «beta»-indoleacetate
- Methyl «beta»-indolylacetate
- indole-3-acetic acid, Me
- «beta»-Indolylacetic acid methyl ester
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔvapH° | 88.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.401 | Crippen Calculated Property | |
| McVol | 144.350 | ml/mol | McGowan Calculated Property |
| Inp | [306.59; 1854.30] |
|
|
| Inp | 1854.30 | NIST | |
| Inp | 1749.00 | NIST | |
| Inp | 1767.00 | NIST | |
| Inp | Outlier 306.59 | NIST | |
| Inp | 1767.00 | NIST | |
| Inp | 1749.00 | NIST | |
| Tboil | 590.23 | K | Relay (1.0) Calculated Property |
| Tfus | 356.30 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.
Similar Compounds
Find more compounds similar to 1H-Indole-3-acetic acid, methyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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property mean.
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