- InChI
- InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
- InChI Key
- WFJIVOKAWHGMBH-UHFFFAOYSA-N
- Formula
- C12H18O2
- SMILES
- CCCCCCc1ccc(O)cc1O
- Molecular Weight1
- 194.27
- CAS
- 136-77-6
- Other Names
-
- 1,3-Benzenediol, 4-hexyl-
- 1,3-Dihydroxy-4-n-hexylbenzene
- 1,3-dihydroxy-4-hexylbenzene
- 1-(2',4'-Dihydroxyphenyl)hexane
- 4-(1-Hexyl)resorcinol
- 4-Hexyl-1,3-benzenediol
- 4-Hexyl-1,3-dihydroxybenzene
- 4-Hexylresorcine
- 4-hexylbenzene, 1,3-dihydroxy-
- 4-hexylresorcinol
- 4-n-Hexylresorcinol
- Adrover
- Antascarin
- Ascaricid
- Ascarinol
- Ascaryl
- Caprokol
- Crystoids
- Cystoids Anthelmintic
- Gelovermin
- Hexylresorcin
- Hidesol
- Mycoderm
- NCI-C55787
- NSC 1570
- Oxana
- Prensol
- Resorcinol, 4-hexyl-
- S.T. 37
- ST-37
- Sucrets
- Worm-agen
- benzene, 4-hexyl-1,3-dihydroxy-
- p-Hexylresorcinol
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 32.44 | kJ/mol | Joback Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | [-2.59; -2.59] |
|
|
| log10WS | -2.59 | Aq. Solubility Prediction | |
| log10WS | -2.59 | Estimated Solubility | |
| logPoct/wat | 3.221 | Crippen Calculated Property | |
| McVol | 167.920 | ml/mol | McGowan Calculated Property |
| Inp | 1777.00 | NIST | |
| Tboil | 607.20 | K | NIST |
| Tfus | [339.48; 341.00] | K |
|
| Tfus | 340.10 | K | Vapour pressure data for 2-n-propylresorcinol, 4-ethylresorcinol and 4-hexylresorcinol near their normal boiling points measured by differential scanning calorimetry |
| Tfus | 339.48 | K | Aq. Solubility Prediction |
| Tfus | 341.00 ± 0.10 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [19.04; 19.04] | kJ/mol | [341.50; 341.50] |
|
| ΔfusH | 19.04 | kJ/mol | 341.50 | NIST |
| ΔfusH | 19.04 | kJ/mol | 341.50 | NIST |
| ΔvapH | 88.10 | kJ/mol | 464.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 452.20 | K | 0.80 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [236.57; 564.74] | 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 | -5.97650e+01 | |||
| Coefficient B | 1.37412e+00 | |||
| Coefficient C | -1.17292e-03 | |||
| Coefficient D | 4.23300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 236.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 298.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 350.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 394.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 432.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 464.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 492.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 517.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 541.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 564.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0290166; 0.0000054] | Pa×s | [340.19; 617.91] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -2.26447e+01 | |||
| Coefficient B | 6.49934e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 340.19 | |||
| Temperature range, max. | 617.91 | |||
| η | 0.0290166 | Pa×s | 340.19 | Calculated Property |
| η | 0.0059243 | Pa×s | 371.05 | Calculated Property |
| η | 0.0015438 | Pa×s | 401.91 | Calculated Property |
| η | 0.0004873 | Pa×s | 432.77 | Calculated Property |
| η | 0.0001794 | Pa×s | 463.62 | Calculated Property |
| η | 0.0000748 | Pa×s | 494.48 | Calculated Property |
| η | 0.0000346 | Pa×s | 525.34 | Calculated Property |
| η | 0.0000174 | Pa×s | 556.20 | Calculated Property |
| η | 0.0000094 | Pa×s | 587.05 | Calculated Property |
| η | 0.0000054 | Pa×s | 617.91 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexylresorcinol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Vapour pressure data for 2-n-propylresorcinol, 4-ethylresorcinol and 4-hexylresorcinol near their normal boiling points measured by differential scanning calorimetry
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
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