- InChI
- InChI=1S/C5H10OS/c1-2-5(6)3-4-7/h7H,2-4H2,1H3
- InChI Key
- ORZNCWCHFKUYAZ-UHFFFAOYSA-N
- Formula
- C5H10OS
- SMILES
- CCC(=O)CCS
- Molecular Weight1
- 118.20
- Other Names
-
- 1-Mercapto-3-pentanone
- 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.
- 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 | 0.4365 | Relay (1.0) Calculated Property | |
| ΔfG° | -108.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -234.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.285 | Crippen Calculated Property | |
| McVol | 99.230 | ml/mol | McGowan Calculated Property |
| Pc | 4051.80 | kPa | Joback Calculated Property |
| Inp | [947.00; 947.00] |
|
|
| Inp | 947.00 | NIST | |
| Inp | 947.00 | NIST | |
| Inp | 947.00 | NIST | |
| Inp | 947.00 | NIST | |
| Inp | 947.00 | NIST | |
| Ip | [1517.00; 1517.00] |
|
|
| Ip | 1517.00 | NIST | |
| Ip | 1517.00 | NIST | |
| Ip | 1517.00 | NIST | |
| Ip | 1517.00 | NIST | |
| Tboil | 446.54 | K | Relay (1.0) Calculated Property |
| Tc | 666.06 | K | Relay (1.0) Calculated Property |
| Tfus | 257.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.346 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [133.26; 291.67] | 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 | 2.05930e+01 | |||
| Coefficient B | 4.78120e-01 | |||
| Coefficient C | -2.51900e-04 | |||
| Coefficient D | 4.48600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 133.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 160.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 184.48 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 206.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 225.60 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 242.72 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 257.75 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 270.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 282.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 291.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Mercaptopentan-3-one.
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