- InChI
- InChI=1S/C9H20OS/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3
- InChI Key
- AGWMDKCBKRLFRA-UHFFFAOYSA-N
- Formula
- C9H20OS
- SMILES
- CCCCCCC(S)CCO
- Molecular Weight1
- 176.32
- 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.
- 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 | 0.7343 | Relay (1.0) Calculated Property | |
| ΔfG° | -84.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -362.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.86 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.638 | Crippen Calculated Property | |
| McVol | 159.890 | ml/mol | McGowan Calculated Property |
| Pc | 2718.33 | kPa | Joback Calculated Property |
| Inp | 1424.00 | NIST | |
| Tboil | 536.33 | K | Relay (1.0) Calculated Property |
| Tc | 725.94 | K | Relay (1.0) Calculated Property |
| Tfus | 250.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.569 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.38; 528.23] | 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 | 1.32070e+01 | |||
| Coefficient B | 9.26020e-01 | |||
| Coefficient C | -5.21800e-04 | |||
| Coefficient D | 1.10800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 229.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 280.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 326.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 367.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 403.27 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 435.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 463.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 488.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 509.58 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 528.23 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-mercaptononanol.
Sources
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