- InChI
- InChI=1S/C13H16O4/c1-8-5-12(17-11(4)15)6-9(2)13(8)16-7-10(3)14/h5-6H,7H2,1-4H3
- InChI Key
- KEZJMWTUAZTVQH-UHFFFAOYSA-N
- Formula
- C13H16O4
- SMILES
- CC(=O)COc1c(C)cc(OC(C)=O)cc1C
- Molecular Weight1
- 236.26
- 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).
- 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° | -325.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -599.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.11 | kJ/mol | Joback Calculated Property |
| log10WS | -2.97 | Crippen Calculated Property | |
| logPoct/wat | 2.197 | Crippen Calculated Property | |
| McVol | 185.150 | ml/mol | McGowan Calculated Property |
| Pc | 2293.71 | kPa | Joback Calculated Property |
| Inp | [1760.00; 1760.00] |
|
|
| Inp | 1760.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Tboil | 691.04 | K | Joback Calculated Property |
| Tc | 901.40 | K | Joback Calculated Property |
| Tfus | 444.57 | K | Joback Calculated Property |
| Vc | 0.704 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [485.63; 555.18] | J/mol×K | [691.04; 901.40] |
|
| Cp,gas | 485.63 | J/mol×K | 691.04 | Joback Calculated Property |
| Cp,gas | 499.26 | J/mol×K | 726.10 | Joback Calculated Property |
| Cp,gas | 512.08 | J/mol×K | 761.16 | Joback Calculated Property |
| Cp,gas | 524.10 | J/mol×K | 796.22 | Joback Calculated Property |
| Cp,gas | 535.29 | J/mol×K | 831.28 | Joback Calculated Property |
| Cp,gas | 545.65 | J/mol×K | 866.34 | Joback Calculated Property |
| Cp,gas | 555.18 | J/mol×K | 901.40 | Joback Calculated Property |
| η | [0.0001327; 0.0007449] | Pa×s | [444.57; 691.04] |
|
| η | 0.0007449 | Pa×s | 444.57 | Joback Calculated Property |
| η | 0.0004947 | Pa×s | 485.65 | Joback Calculated Property |
| η | 0.0003503 | Pa×s | 526.73 | Joback Calculated Property |
| η | 0.0002607 | Pa×s | 567.81 | Joback Calculated Property |
| η | 0.0002019 | Pa×s | 608.88 | Joback Calculated Property |
| η | 0.0001615 | Pa×s | 649.96 | Joback Calculated Property |
| η | 0.0001327 | Pa×s | 691.04 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to MEXILETINE, M (DESAMINO-OXO-HO-) ISOMER 3, AC.
Sources
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