- InChI
- InChI=1S/C16H18O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16-17H,7,10,13H2
- InChI Key
- CAGIBUJGQRHYEW-UHFFFAOYSA-N
- Formula
- C16H18O
- SMILES
- OC(CCCc1ccccc1)c1ccccc1
- Molecular Weight1
- 226.31
- CAS
- 30078-89-8
- 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).
- 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 | 0.7130 | Relay (1.0) Calculated Property | |
| ΔfG° | 169.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -64.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.50 ± 0.10 | eV | NIST |
| log10WS | -3.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.743 | Crippen Calculated Property | |
| McVol | 194.650 | ml/mol | McGowan Calculated Property |
| Pc | 2520.12 | kPa | Joback Calculated Property |
| Tboil | 598.92 | K | Relay (1.0) Calculated Property |
| Tc | 865.26 | K | Relay (1.0) Calculated Property |
| Tfus | 348.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.718 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [242.58; 626.94] | 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 | -7.58570e+01 | |||
| Coefficient B | 1.40590e+00 | |||
| Coefficient C | -9.42600e-04 | |||
| Coefficient D | 2.39500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 242.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 314.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 376.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 431.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 478.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 518.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 552.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 581.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 606.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 626.94 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0038173; 0.0000536] | Pa×s | [368.74; 649.27] |
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 | -1.54431e+01 | |||
| Coefficient B | 3.64125e+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. | 368.74 | |||
| Temperature range, max. | 649.27 | |||
| η | 0.0038173 | Pa×s | 368.74 | Calculated Property |
| η | 0.0017680 | Pa×s | 399.91 | Calculated Property |
| η | 0.0009153 | Pa×s | 431.08 | Calculated Property |
| η | 0.0005179 | Pa×s | 462.25 | Calculated Property |
| η | 0.0003148 | Pa×s | 493.42 | Calculated Property |
| η | 0.0002031 | Pa×s | 524.59 | Calculated Property |
| η | 0.0001376 | Pa×s | 555.76 | Calculated Property |
| η | 0.0000972 | Pa×s | 586.93 | Calculated Property |
| η | 0.0000711 | Pa×s | 618.10 | Calculated Property |
| η | 0.0000536 | Pa×s | 649.27 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenebutanol, «alpha»-phenyl-.
Sources
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