- InChI
- InChI=1S/C10H14O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3
- InChI Key
- WHYBHJWYBIXOPS-UHFFFAOYSA-N
- Formula
- C10H14O2
- SMILES
- CC(O)C(O)Cc1ccccc1
- Molecular Weight1
- 166.22
- Other Names
-
- 1-Phenylbutan-2,3-diol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.7116 | Relay (1.0) Calculated Property | |
| ΔfG° | -132.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -318.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.971 | Crippen Calculated Property | |
| McVol | 139.740 | ml/mol | McGowan Calculated Property |
| Pc | 3686.49 | kPa | Joback Calculated Property |
| Inp | [1419.00; 1446.00] |
|
|
| Inp | 1446.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1446.00 | NIST | |
| Tboil | 555.40 | K | Relay (1.0) Calculated Property |
| Tc | 755.28 | K | Relay (1.0) Calculated Property |
| Tfus | 344.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.508 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [184.74; 455.13] | 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 | -3.28890e+01 | |||
| Coefficient B | 9.54720e-01 | |||
| Coefficient C | -6.18600e-04 | |||
| Coefficient D | 1.51900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 184.74 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 277.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 315.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 348.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 377.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 401.43 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 422.25 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 440.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 455.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0344533; 0.0000427] | Pa×s | [320.52; 579.49] |
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 | -1.83447e+01 | |||
| Coefficient B | 4.80028e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 320.52 | |||
| Temperature range, max. | 579.49 | |||
| η | 0.0344533 | Pa×s | 320.52 | Calculated Property |
| η | 0.0100327 | Pa×s | 349.29 | Calculated Property |
| η | 0.0035251 | Pa×s | 378.07 | Calculated Property |
| η | 0.0014360 | Pa×s | 406.84 | Calculated Property |
| η | 0.0006587 | Pa×s | 435.62 | Calculated Property |
| η | 0.0003328 | Pa×s | 464.39 | Calculated Property |
| η | 0.0001821 | Pa×s | 493.17 | Calculated Property |
| η | 0.0001065 | Pa×s | 521.94 | Calculated Property |
| η | 0.0000658 | Pa×s | 550.72 | Calculated Property |
| η | 0.0000427 | Pa×s | 579.49 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-phenylbutane-2,3-diol.
Sources
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