- InChI
- InChI=1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3
- InChI Key
- GFNZJAUVJCGWLW-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- COc1c(C)cccc1C
- Molecular Weight1
- 136.19
- 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 | 0.4211 | Relay (1.0) Calculated Property | |
| ΔfG° | 13.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -134.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.10; 8.53] | eV |
|
| IE | 8.10 ± 0.02 | eV | NIST |
| IE | 8.51 | eV | NIST |
| IE | 8.53 | eV | NIST |
| log10WS | -2.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.312 | Crippen Calculated Property | |
| McVol | 119.780 | ml/mol | McGowan Calculated Property |
| Pc | 3093.29 | kPa | Joback Calculated Property |
| Inp | [1040.00; 1078.00] |
|
|
| Inp | 1062.00 | NIST | |
| Inp | 1078.00 | NIST | |
| Inp | 1040.00 | NIST | |
| Inp | 1062.00 | NIST | |
| Tboil | 455.70 | K | NIST |
| Tc | 674.31 | K | Relay (1.0) Calculated Property |
| Tfus | 236.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.433 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [159.65; 377.54] | 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 | 1.49000e+01 | |||
| Coefficient B | 5.97760e-01 | |||
| Coefficient C | -2.51920e-04 | |||
| Coefficient D | 1.68000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 159.65 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 258.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 285.27 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 309.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 330.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 348.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 364.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 377.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013208; 0.0001784] | Pa×s | [264.88; 471.22] |
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 | -1.12009e+01 | |||
| Coefficient B | 1.21087e+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. | 264.88 | |||
| Temperature range, max. | 471.22 | |||
| η | 0.0013208 | Pa×s | 264.88 | Calculated Property |
| η | 0.0009177 | Pa×s | 287.81 | Calculated Property |
| η | 0.0006728 | Pa×s | 310.73 | Calculated Property |
| η | 0.0005147 | Pa×s | 333.66 | Calculated Property |
| η | 0.0004076 | Pa×s | 356.59 | Calculated Property |
| η | 0.0003320 | Pa×s | 379.51 | Calculated Property |
| η | 0.0002768 | Pa×s | 402.44 | Calculated Property |
| η | 0.0002354 | Pa×s | 425.36 | Calculated Property |
| η | 0.0002035 | Pa×s | 448.29 | Calculated Property |
| η | 0.0001784 | Pa×s | 471.22 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-DIMETHYLANISOLE.
Sources
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