- InChI
- InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3
- InChI Key
- XTCHLXABLZQNNN-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- CCc1cc(C)cc(O)c1
- Molecular Weight1
- 136.19
- CAS
- 698-71-5
- Other Names
-
- 1-Hydroxy-3-methyl-5-ethylbenzene
- 3-Ethyl-5-methylphenol
- 3-Methyl-5-ethyl-phenol
- 3-Methyl-5-ethylphenol
- 5-Ethyl-3-methyphenol
- 5-ethyl-m-cresol
- m-Cresol, 5-ethyl-
- 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).
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Ip : 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 | 0.5613 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfG° | -26.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -171.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.263 | Crippen Calculated Property | |
| McVol | 119.780 | ml/mol | McGowan Calculated Property |
| Pc | 3566.64 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Ip | [1520.00; 1520.00] |
|
|
| Ip | 1520.00 | NIST | |
| Ip | 1520.00 | NIST | |
| Ip | 1520.00 | NIST | |
| Tboil | [506.15; 509.75] | K |
|
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tboil | 509.75 ± 3.00 | K | NIST |
| Tboil | 509.05 ± 3.00 | K | NIST |
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tboil | 508.75 ± 3.00 | K | NIST |
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tc | 725.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [324.15; 328.15] | K |
|
| Tfus | 324.75 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 328.15 ± 3.00 | K | NIST |
| Tfus | 325.90 ± 2.00 | K | NIST |
| Tfus | 328.15 ± 3.00 | K | NIST |
| Tfus | 328.15 ± 3.00 | K | NIST |
| Tfus | 324.15 ± 3.00 | K | NIST |
| Tfus | 326.15 ± 3.00 | K | NIST |
| Tfus | 327.15 ± 3.00 | K | NIST |
| Tfus | 324.15 ± 3.00 | K | NIST |
| Vc | 0.442 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [55.00; 58.50] | kJ/mol | [445.50; 494.50] |
|
| ΔvapH | 58.50 | kJ/mol | 445.50 | NIST |
| ΔvapH | 55.00 | kJ/mol | 494.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [158.59; 384.50] | 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 | -3.38190e+01 | |||
| Coefficient B | 8.75040e-01 | |||
| Coefficient C | -6.86320e-04 | |||
| Coefficient D | 2.29600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 200.02 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 235.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 266.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 292.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 315.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 335.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 352.71 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 368.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 384.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0044527; 0.0000818] | Pa×s | [326.30; 507.50] |
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 | -1.66089e+01 | |||
| Coefficient B | 3.65282e+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. | 326.30 | |||
| Temperature range, max. | 507.50 | |||
| η | 0.0044527 | Pa×s | 326.30 | Calculated Property |
| η | 0.0023231 | Pa×s | 346.43 | Calculated Property |
| η | 0.0013019 | Pa×s | 366.57 | Calculated Property |
| η | 0.0007749 | Pa×s | 386.70 | Calculated Property |
| η | 0.0004855 | Pa×s | 406.83 | Calculated Property |
| η | 0.0003179 | Pa×s | 426.97 | Calculated Property |
| η | 0.0002163 | Pa×s | 447.10 | Calculated Property |
| η | 0.0001521 | Pa×s | 467.23 | Calculated Property |
| η | 0.0001101 | Pa×s | 487.37 | Calculated Property |
| η | 0.0000818 | Pa×s | 507.50 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [387.32; 538.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54470e+01 | |||
| Coefficient B | -4.61795e+03 | |||
| Coefficient C | -8.26940e+01 | |||
| Temperature range, min. | 387.32 | |||
| Temperature range, max. | 538.31 | |||
| Pvap | 1.33 | kPa | 387.32 | Calculated Property |
| Pvap | 2.94 | kPa | 404.10 | Calculated Property |
| Pvap | 6.00 | kPa | 420.87 | Calculated Property |
| Pvap | 11.44 | kPa | 437.65 | Calculated Property |
| Pvap | 20.58 | kPa | 454.43 | Calculated Property |
| Pvap | 35.19 | kPa | 471.20 | Calculated Property |
| Pvap | 57.55 | kPa | 487.98 | Calculated Property |
| Pvap | 90.52 | kPa | 504.76 | Calculated Property |
| Pvap | 137.54 | kPa | 521.53 | Calculated Property |
| Pvap | 202.63 | kPa | 538.31 | Calculated Property |
| Pvap | [33.06; 133.28] | kPa | [468.23; 520.32] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41418e+01 | |||
| Coefficient B | -3.67840e+03 | |||
| Coefficient C | -1.22628e+02 | |||
| Reference | Handley, Harrop, et al., 1964, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 468.23 | |||
| Temperature range, max. | 520.32 | |||
| Pvap | 33.06 | kPa | 468.23 | Calculated Property |
| Pvap | 39.40 | kPa | 474.02 | Calculated Property |
| Pvap | 46.68 | kPa | 479.81 | Calculated Property |
| Pvap | 55.01 | kPa | 485.59 | Calculated Property |
| Pvap | 64.49 | kPa | 491.38 | Calculated Property |
| Pvap | 75.24 | kPa | 497.17 | Calculated Property |
| Pvap | 87.37 | kPa | 502.96 | Calculated Property |
| Pvap | 101.00 | kPa | 508.74 | Calculated Property |
| Pvap | 116.26 | kPa | 514.53 | Calculated Property |
| Pvap | 133.28 | kPa | 520.32 | Calculated Property |
| Pvap | [1.34; 102.23] | kPa | [384.70; 506.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.74821e+01 | |||
| Coefficient B | -6.18104e+03 | |||
| Coefficient C | -2.51670e+01 | |||
| Reference | von Terres, Gebert, et al., 1955, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 384.70 | |||
| Temperature range, max. | 506.00 | |||
| Pvap | 1.34 | kPa | 384.70 | Calculated Property |
| Pvap | 2.49 | kPa | 398.18 | Calculated Property |
| Pvap | 4.43 | kPa | 411.66 | Calculated Property |
| Pvap | 7.60 | kPa | 425.13 | Calculated Property |
| Pvap | 12.58 | kPa | 438.61 | Calculated Property |
| Pvap | 20.16 | kPa | 452.09 | Calculated Property |
| Pvap | 31.41 | kPa | 465.57 | Calculated Property |
| Pvap | 47.65 | kPa | 479.04 | Calculated Property |
| Pvap | 70.56 | kPa | 492.52 | Calculated Property |
| Pvap | 102.23 | kPa | 506.00 | Calculated Property |
| Pvap | [33.06; 133.28] | kPa | [468.23; 520.32] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41418e+01 | |||
| Coefficient B | -3.67840e+03 | |||
| Coefficient C | -1.22628e+02 | |||
| Reference | Handley, Harrop, et al., 1964 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 468.23 | |||
| Temperature range, max. | 520.32 | |||
| Pvap | 33.06 | kPa | 468.23 | Calculated Property |
| Pvap | 39.40 | kPa | 474.02 | Calculated Property |
| Pvap | 46.68 | kPa | 479.81 | Calculated Property |
| Pvap | 55.01 | kPa | 485.59 | Calculated Property |
| Pvap | 64.49 | kPa | 491.38 | Calculated Property |
| Pvap | 75.24 | kPa | 497.17 | Calculated Property |
| Pvap | 87.37 | kPa | 502.96 | Calculated Property |
| Pvap | 101.00 | kPa | 508.74 | Calculated Property |
| Pvap | 116.26 | kPa | 514.53 | Calculated Property |
| Pvap | 133.28 | kPa | 520.32 | Calculated Property |
| Pvap | [1.34; 102.23] | kPa | [384.70; 506.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.74821e+01 | |||
| Coefficient B | -6.18104e+03 | |||
| Coefficient C | -2.51670e+01 | |||
| Reference | von Terres, Gebert, et al., 1955 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 384.70 | |||
| Temperature range, max. | 506.00 | |||
| Pvap | 1.34 | kPa | 384.70 | Calculated Property |
| Pvap | 2.49 | kPa | 398.18 | Calculated Property |
| Pvap | 4.43 | kPa | 411.66 | Calculated Property |
| Pvap | 7.60 | kPa | 425.13 | Calculated Property |
| Pvap | 12.58 | kPa | 438.61 | Calculated Property |
| Pvap | 20.16 | kPa | 452.09 | Calculated Property |
| Pvap | 31.41 | kPa | 465.57 | Calculated Property |
| Pvap | 47.65 | kPa | 479.04 | Calculated Property |
| Pvap | 70.56 | kPa | 492.52 | Calculated Property |
| Pvap | 102.23 | kPa | 506.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3-ethyl-5-methyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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