- InChI
- InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
- InChI Key
- SWWHCQCMVCPLEQ-UHFFFAOYSA-N
- Formula
- C4H10O3S
- SMILES
- CC(C)OS(C)(=O)=O
- Molecular Weight1
- 138.19
- CAS
- 926-06-7
- Other Names
-
- Methanesulfonic acid, isopropyl ester
- Isopropyl mesylate
- Isopropyl methanesulfate
- Isopropyl methanesulfonate
- IMS
- Isopropyl methane sulphonate
- 2-Propyl methanesulphonate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -606.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.18 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 0.371 | Crippen Calculated Property | |
| McVol | 101.180 | ml/mol | McGowan Calculated Property |
| Tfus | 260.78 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [151.44; 313.96] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 5.63100e+01 | |||
| Coefficient B | 3.60150e-01 | |||
| Coefficient C | -2.04000e-05 | |||
| Coefficient D | -8.21000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 151.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 177.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 202.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 225.25 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 265.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 281.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 295.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 306.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 313.96 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Methanesulfonic acid, 1-methylethyl 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
- Joback Method
- McGowan Method
- NIST Webbook
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