- InChI
- InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
- InChI Key
- PRZSXZWFJHEZBJ-UHFFFAOYSA-N
- Formula
- C27H30O5S
- SMILES
-
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C
)C)c(O)cc2C)OS(=O)(=O)c2ccccc2 1 - Molecular Weight1
- 466.59
- CAS
- 76-61-9
- Other Names
-
- Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide
- Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
- Thymolsulfonephthalein
- Thymolsulfophthalein
- Thymolsulphonphthalein
- Thymosulfonphthalein
- Thymolsulfonephalein
- 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).
- 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 | 1.0520 | Relay (1.0) Calculated Property | |
| ΔfG° | -341.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -702.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 61.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 183.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.972 | Crippen Calculated Property | |
| McVol | 354.850 | ml/mol | McGowan Calculated Property |
| Pc | 1923.67 | kPa | Joback Calculated Property |
| Tboil | 736.07 | K | Relay (1.0) Calculated Property |
| Tc | 1155.40 | K | Relay (1.0) Calculated Property |
| Tfus | 496.91 | K | Relay (1.0) Calculated Property |
| Vc | 1.266 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1256.89; 1504.79] | J/mol×K | [1143.22; 1406.68] | 
|
| Cp,gas | 1256.89 | J/mol×K | 1143.22 | Joback Calculated Property |
| Cp,gas | 1289.84 | J/mol×K | 1187.13 | Joback Calculated Property |
| Cp,gas | 1325.53 | J/mol×K | 1231.04 | Joback Calculated Property |
| Cp,gas | 1364.42 | J/mol×K | 1274.95 | Joback Calculated Property |
| Cp,gas | 1406.96 | J/mol×K | 1318.86 | Joback Calculated Property |
| Cp,gas | 1453.60 | J/mol×K | 1362.77 | Joback Calculated Property |
| Cp,gas | 1504.79 | J/mol×K | 1406.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Thymol blue.
Sources
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