- InChI
- InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
- InChI Key
- OGRAOKJKVGDSFR-UHFFFAOYSA-N
- Formula
- C9H12O
- SMILES
- Cc1cc(C)c(C)c(O)c1
- Molecular Weight1
- 136.19
- CAS
- 697-82-5
- Other Names
-
- 1-hydroxy-2,3,5-trimethylbenzene
- 2,3,5-trimethylphenol
- Isopseudocumenol
- 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).
- Inp : Non-polar retention indices.
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5475 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfG° | -36.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -175.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.317 | Crippen Calculated Property | |
| McVol | 119.780 | ml/mol | McGowan Calculated Property |
| Pc | 3850.35 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [214.70; 1296.00] |
|
|
| Inp | 1235.00 | NIST | |
| Inp | 1235.00 | NIST | |
| Inp | 1236.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1278.00 | NIST | |
| Inp | 1260.00 | NIST | |
| Inp | 1275.00 | NIST | |
| Inp | 1276.10 | NIST | |
| Inp | 1277.20 | NIST | |
| Inp | 1279.70 | NIST | |
| Inp | 1247.00 | NIST | |
| Inp | 1296.00 | NIST | |
| Inp | 1242.00 | NIST | |
| Inp | 1260.00 | NIST | |
| Inp | 1273.00 | NIST | |
| Inp | 1275.00 | NIST | |
| Inp | Outlier 214.70 | NIST | |
| Inp | Outlier 217.22 | NIST | |
| Inp | 1235.00 | NIST | |
| Inp | 1260.00 | NIST | |
| Inp | 1276.10 | NIST | |
| Ip | [2211.00; 2248.00] |
|
|
| Ip | 2228.00 | NIST | |
| Ip | 2211.00 | NIST | |
| Ip | 2248.00 | NIST | |
| Ip | 2248.00 | NIST | |
| Ip | 2228.00 | NIST | |
| Tboil | [503.70; 511.15] | K |
|
| Tboil | 503.70 | K | NIST |
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tboil | 509.05 ± 3.00 | K | NIST |
| Tboil | 508.45 ± 3.00 | K | NIST |
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tboil | 511.15 ± 3.00 | K | NIST |
| Tboil | 506.15 ± 3.00 | K | NIST |
| Tc | 730.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [366.90; 369.15] | K |
|
| Tfus | 366.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 367.55 ± 2.00 | K | NIST |
| Tfus | 367.15 ± 2.00 | K | NIST |
| Tfus | 368.20 ± 1.00 | K | NIST |
| Tfus | 369.15 ± 2.00 | K | NIST |
| Tfus | 369.15 ± 2.00 | K | NIST |
| Tfus | 368.15 ± 2.00 | K | NIST |
| Tfus | 368.15 ± 2.00 | K | NIST |
| Tfus | 368.65 ± 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 | [53.90; 55.10] | kJ/mol | [442.50; 490.00] |
|
| ΔvapH | 55.10 | kJ/mol | 442.50 | NIST |
| ΔvapH | 53.90 | kJ/mol | 490.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [161.14; 381.46] | 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 | -1.95200e+01 | |||
| Coefficient B | 8.15560e-01 | |||
| Coefficient C | -6.19280e-04 | |||
| Coefficient D | 2.04700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 161.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 200.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 234.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 264.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 289.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 312.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 331.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 349.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 365.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 381.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011931; 0.0000774] | Pa×s | [368.12; 511.00] |
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 | -1.65149e+01 | |||
| Coefficient B | 3.60156e+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. | 368.12 | |||
| Temperature range, max. | 511.00 | |||
| η | 0.0011931 | Pa×s | 368.12 | Calculated Property |
| η | 0.0007962 | Pa×s | 383.99 | Calculated Property |
| η | 0.0005486 | Pa×s | 399.87 | Calculated Property |
| η | 0.0003890 | Pa×s | 415.74 | Calculated Property |
| η | 0.0002828 | Pa×s | 431.62 | Calculated Property |
| η | 0.0002104 | Pa×s | 447.50 | Calculated Property |
| η | 0.0001597 | Pa×s | 463.37 | Calculated Property |
| η | 0.0001234 | Pa×s | 479.25 | Calculated Property |
| η | 0.0000970 | Pa×s | 495.12 | Calculated Property |
| η | 0.0000774 | Pa×s | 511.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.49; 202.67] | kPa | [368.15; 537.69] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54465e+01 | |||
| Coefficient B | -4.61306e+03 | |||
| Coefficient C | -8.25270e+01 | |||
| Temperature range, min. | 368.15 | |||
| Temperature range, max. | 537.69 | |||
| Pvap | 0.49 | kPa | 368.15 | Calculated Property |
| Pvap | 1.34 | kPa | 386.99 | Calculated Property |
| Pvap | 3.25 | kPa | 405.83 | Calculated Property |
| Pvap | 7.12 | kPa | 424.66 | Calculated Property |
| Pvap | 14.40 | kPa | 443.50 | Calculated Property |
| Pvap | 27.14 | kPa | 462.34 | Calculated Property |
| Pvap | 48.17 | kPa | 481.18 | Calculated Property |
| Pvap | 81.20 | kPa | 500.01 | Calculated Property |
| Pvap | 130.84 | kPa | 518.85 | Calculated Property |
| Pvap | 202.67 | kPa | 537.69 | Calculated Property |
| Pvap | [26.54; 133.33] | kPa | [459.63; 520.21] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42882e+01 | |||
| Coefficient B | -3.88239e+03 | |||
| Coefficient C | -1.06986e+02 | |||
| Reference | Handley, Harrop, et al., 1964 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 459.63 | |||
| Temperature range, max. | 520.21 | |||
| Pvap | 26.54 | kPa | 459.63 | Calculated Property |
| Pvap | 32.62 | kPa | 466.36 | Calculated Property |
| Pvap | 39.79 | kPa | 473.09 | Calculated Property |
| Pvap | 48.19 | kPa | 479.82 | Calculated Property |
| Pvap | 57.96 | kPa | 486.55 | Calculated Property |
| Pvap | 69.27 | kPa | 493.29 | Calculated Property |
| Pvap | 82.28 | kPa | 500.02 | Calculated Property |
| Pvap | 97.17 | kPa | 506.75 | Calculated Property |
| Pvap | 114.12 | kPa | 513.48 | Calculated Property |
| Pvap | 133.33 | kPa | 520.21 | Calculated Property |
| Pvap | [1.30; 101.82] | kPa | [379.00; 506.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.71297e+01 | |||
| Coefficient B | -6.14710e+03 | |||
| Coefficient C | -1.44870e+01 | |||
| Reference | von Terres, Gebert, et al., 1955 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 379.00 | |||
| Temperature range, max. | 506.00 | |||
| Pvap | 1.30 | kPa | 379.00 | Calculated Property |
| Pvap | 2.45 | kPa | 393.11 | Calculated Property |
| Pvap | 4.38 | kPa | 407.22 | Calculated Property |
| Pvap | 7.54 | kPa | 421.33 | Calculated Property |
| Pvap | 12.52 | kPa | 435.44 | Calculated Property |
| Pvap | 20.10 | kPa | 449.56 | Calculated Property |
| Pvap | 31.33 | kPa | 463.67 | Calculated Property |
| Pvap | 47.53 | kPa | 477.78 | Calculated Property |
| Pvap | 70.35 | kPa | 491.89 | Calculated Property |
| Pvap | 101.82 | kPa | 506.00 | Calculated Property |
| Pvap | [26.54; 133.33] | kPa | [459.63; 520.21] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42882e+01 | |||
| Coefficient B | -3.88239e+03 | |||
| Coefficient C | -1.06986e+02 | |||
| Reference | Handley, Harrop, et al., 1964, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 459.63 | |||
| Temperature range, max. | 520.21 | |||
| Pvap | 26.54 | kPa | 459.63 | Calculated Property |
| Pvap | 32.62 | kPa | 466.36 | Calculated Property |
| Pvap | 39.79 | kPa | 473.09 | Calculated Property |
| Pvap | 48.19 | kPa | 479.82 | Calculated Property |
| Pvap | 57.96 | kPa | 486.55 | Calculated Property |
| Pvap | 69.27 | kPa | 493.29 | Calculated Property |
| Pvap | 82.28 | kPa | 500.02 | Calculated Property |
| Pvap | 97.17 | kPa | 506.75 | Calculated Property |
| Pvap | 114.12 | kPa | 513.48 | Calculated Property |
| Pvap | 133.33 | kPa | 520.21 | Calculated Property |
| Pvap | [1.30; 101.82] | kPa | [379.00; 506.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.71297e+01 | |||
| Coefficient B | -6.14710e+03 | |||
| Coefficient C | -1.44870e+01 | |||
| Reference | von Terres, Gebert, et al., 1955, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 379.00 | |||
| Temperature range, max. | 506.00 | |||
| Pvap | 1.30 | kPa | 379.00 | Calculated Property |
| Pvap | 2.45 | kPa | 393.11 | Calculated Property |
| Pvap | 4.38 | kPa | 407.22 | Calculated Property |
| Pvap | 7.54 | kPa | 421.33 | Calculated Property |
| Pvap | 12.52 | kPa | 435.44 | Calculated Property |
| Pvap | 20.10 | kPa | 449.56 | Calculated Property |
| Pvap | 31.33 | kPa | 463.67 | Calculated Property |
| Pvap | 47.53 | kPa | 477.78 | Calculated Property |
| Pvap | 70.35 | kPa | 491.89 | Calculated Property |
| Pvap | 101.82 | kPa | 506.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,3,5-trimethyl-.
Mixtures
- Carbon dioxide + Phenol, 2,3,5-trimethyl-
- p-Hydroxybiphenyl + Carbon dioxide + Phenol, 2,3,5-trimethyl-
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
- Solubilities of Substituted Phenols in Supercritical Carbon Dioxide
- Effect of Isomers on Partition Coefficients for Phenolic Compounds in the 1-Butyl-3-methylimidazolium Hexafluorophosphate + Water Two-Phase System
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.