- InChI
- InChI=1S/C10H20O2S/c1-4-6-9(13-3)7-8-12-10(11)5-2/h9H,4-8H2,1-3H3
- InChI Key
- LRZFIJCVXUBBRY-UHFFFAOYSA-N
- Formula
- C10H20O2S
- SMILES
- CCCC(CCOC(=O)CC)SC
- Molecular Weight1
- 204.34
- 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).
- Ip : 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 | 0.5504 | Relay (1.0) Calculated Property | |
| ΔfG° | -246.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -524.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.861 | Crippen Calculated Property | |
| McVol | 175.550 | ml/mol | McGowan Calculated Property |
| Pc | 2167.36 | kPa | Joback Calculated Property |
| Ip | [1958.00; 1958.00] |
|
|
| Ip | 1958.00 | NIST | |
| Ip | 1958.00 | NIST | |
| Tboil | 519.44 | K | Relay (1.0) Calculated Property |
| Tc | 700.02 | K | Relay (1.0) Calculated Property |
| Tfus | 215.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.621 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.15; 570.48] | 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 | 3.71250e+01 | |||
| Coefficient B | 8.99350e-01 | |||
| Coefficient C | -3.88600e-04 | |||
| Coefficient D | 2.26000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 254.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 307.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 356.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 400.48 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 439.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 474.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 505.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 531.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 553.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 570.48 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to hexyl 3-(methylthio)propanoate.
Sources
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