- InChI
- InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
- InChI Key
- SREQLAJQLXPNMC-DXYSAURFSA-N
- Formula
- C21H30O2
- SMILES
-
COC(=O)C=C(C)C=CC=C(C)C=CC1=C(
C)CCCC1(C)C - Molecular Weight1
- 314.46
- CAS
- 339-16-2
- Other Names
-
- Retinoic acid, methyl ester, all-trans-
- All-trans-Vitamin A acid methyl ester
- Methyl retinoate
- Ro 4-3781
- Vitamin A acid methyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.5174 | Relay (1.0) Calculated Property | |
| ΔfG° | 225.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -388.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.691 | Crippen Calculated Property | |
| McVol | 281.830 | ml/mol | McGowan Calculated Property |
| Pc | 1357.63 | kPa | Joback Calculated Property |
| Inp | [2528.00; 2528.00] |
|
|
| Inp | 2528.00 | NIST | |
| Inp | 2528.00 | NIST | |
| Inp | 2528.00 | NIST | |
| Tboil | 592.88 | K | Relay (1.0) Calculated Property |
| Tc | 812.31 | K | Relay (1.0) Calculated Property |
| Tfus | 371.62 | K | Relay (1.0) Calculated Property |
| Vc | 0.930 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [836.85; 953.78] | J/mol×K | [801.48; 1021.53] |
|
| Cp,gas | 836.85 | J/mol×K | 801.48 | Joback Calculated Property |
| Cp,gas | 857.14 | J/mol×K | 838.16 | Joback Calculated Property |
| Cp,gas | 876.86 | J/mol×K | 874.83 | Joback Calculated Property |
| Cp,gas | 896.19 | J/mol×K | 911.51 | Joback Calculated Property |
| Cp,gas | 915.34 | J/mol×K | 948.18 | Joback Calculated Property |
| Cp,gas | 934.47 | J/mol×K | 984.86 | Joback Calculated Property |
| Cp,gas | 953.78 | J/mol×K | 1021.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Retinoic acid, methyl ester.
Sources
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