- InChI
- InChI=1S/C9H8O3S/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)
- InChI Key
- CKBDDIOFRDYYFZ-UHFFFAOYSA-N
- Formula
- C9H8O3S
- SMILES
- CC(=O)Sc1cccc(C(=O)O)c1
- Molecular Weight1
- 196.22
- CAS
- 90887-44-8
- 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 | 0.6798 | Relay (1.0) Calculated Property | |
| ΔfG° | -312.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -420.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.023 | Crippen Calculated Property | |
| McVol | 139.270 | ml/mol | McGowan Calculated Property |
| Pc | 3920.94 | kPa | Joback Calculated Property |
| Inp | [1738.00; 1738.00] |
|
|
| Inp | 1738.00 | NIST | |
| Inp | 1738.00 | NIST | |
| Tboil | 578.29 | K | Relay (1.0) Calculated Property |
| Tc | 822.61 | K | Relay (1.0) Calculated Property |
| Tfus | 407.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.475 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [176.75; 388.47] | 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 | 6.66000e+00 | |||
| Coefficient B | 7.37610e-01 | |||
| Coefficient C | -4.43660e-04 | |||
| Coefficient D | 8.78600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 176.75 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 215.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 250.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 280.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 307.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 329.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 349.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 365.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 378.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 388.47 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(acetylthio)-.
Sources
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