- InChI
- InChI=1S/C10H20OS/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
- InChI Key
- FBORYKJGJUDLQA-UHFFFAOYSA-N
- Formula
- C10H20OS
- SMILES
- CCCCCC(=O)SCCCC
- Molecular Weight1
- 188.33
- CAS
- 2432-79-3
- Other Names
-
- S-Butylthiohexanoate
- 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 | 0.5337 | Relay (1.0) Calculated Property | |
| ΔfG° | -62.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -363.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.627 | Crippen Calculated Property | |
| McVol | 169.680 | ml/mol | McGowan Calculated Property |
| Pc | 2271.90 | kPa | Joback Calculated Property |
| Ip | [1607.00; 1609.00] |
|
|
| Ip | 1607.00 | NIST | |
| Ip | 1609.00 | NIST | |
| Ip | 1609.00 | NIST | |
| Ip | 1607.00 | NIST | |
| Tboil | 497.53 | K | Relay (1.0) Calculated Property |
| Tc | 694.18 | K | Relay (1.0) Calculated Property |
| Tfus | 248.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.626 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [239.05; 550.85] | 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 | 2.07570e+01 | |||
| Coefficient B | 9.20230e-01 | |||
| Coefficient C | -4.61300e-04 | |||
| Coefficient D | 7.11600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 239.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 291.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 339.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 382.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 420.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 454.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 484.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 509.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 532.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 550.85 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, thio-, S-butyl ester.
Sources
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