- InChI
- InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
- InChI Key
- XESZUVZBAMCAEJ-UHFFFAOYSA-N
- Formula
- C10H14O2
- SMILES
- CC(C)(C)c1ccc(O)c(O)c1
- Molecular Weight1
- 166.22
- CAS
- 98-29-3
- Other Names
-
- 1,2-Benzenediol, 4-(1,1-dimethylethyl)-
- 1,2-Dihydroxy-4-tert-butylbenzene
- 4-TBC
- 4-t-Butyl-1,2-benzenediol
- 4-t-Butylcatechol
- 4-t-Butylpyrocatechol
- 4-tert-Butyl-1,2-benzenediol
- 4-tert-Butyl-1,2-dihydroxybenzene
- 4-tert-Butylcatechin
- 4-tert-Butylcatechol
- 4-tert-Butylpyrocatechol
- 4-tert-Butylpyrokatechin
- NSC 5310
- Pyrocatechol, 4-tert-butyl-
- Synox TBC
- p-t-Butyl catechol
- p-t-Butylpyrocatechol
- p-tert-Butylcatechol
- p-tert-Butylpyrocatechol
- p-tert.-Butylcatechol
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- ρc : Critical density (kg/m3).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | 0.7257 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°solid | -5461.90 ± 0.90 | kJ/mol | NIST |
| ΔfH°gas | -374.70 ± 2.10 | kJ/mol | NIST |
| ΔfH°solid | -474.00 ± 1.60 | kJ/mol | NIST |
| ΔfusH° | 19.85 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [99.20; 99.30] | kJ/mol |
|
| ΔsubH° | 99.20 ± 0.90 | kJ/mol | NIST |
| ΔsubH° | 99.30 ± 1.40 | kJ/mol | NIST |
| ΔsubH° | 99.30 ± 1.40 | kJ/mol | NIST |
| ΔsubH° | 99.30 | kJ/mol | NIST |
| ΔvapH° | 96.50 ± 2.80 | kJ/mol | NIST |
| IE | 8.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.395 | Crippen Calculated Property | |
| McVol | 139.740 | ml/mol | McGowan Calculated Property |
| Pc | [3700.00; 3700.00] | kPa |
|
| Pc | 3700.00 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 3700.00 ± 300.00 | kPa | NIST |
| ρc | 297.53 ± 14.96 | kg/m3 | NIST |
| Inp | 1493.00 | NIST | |
| Tboil | 558.20 | K | NIST |
| Tc | [775.00; 775.00] | K |
|
| Tc | 775.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 775.00 ± 6.00 | K | NIST |
| Tfus | 327.80 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Ttriple | 327.00 ± 2.00 | K | NIST |
| Vc | 0.565 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 15.10 | kJ/mol | 330.40 | NIST |
| ΔsubH | 98.70 ± 0.90 | kJ/mol | 313.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [192.68; 463.02] | 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 | -8.24200e+01 | |||
| Coefficient B | 1.30996e+00 | |||
| Coefficient C | -1.23592e-03 | |||
| Coefficient D | 4.71400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 192.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 247.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 292.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 328.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 359.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 384.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 405.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 424.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 443.55 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 463.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0523275; 0.0000192] | Pa×s | [327.80; 542.50] |
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 | -2.29367e+01 | |||
| Coefficient B | 6.55156e+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. | 327.80 | |||
| Temperature range, max. | 542.50 | |||
| η | 0.0523275 | Pa×s | 327.80 | Calculated Property |
| η | 0.0134864 | Pa×s | 351.66 | Calculated Property |
| η | 0.0041293 | Pa×s | 375.51 | Calculated Property |
| η | 0.0014564 | Pa×s | 399.37 | Calculated Property |
| η | 0.0005777 | Pa×s | 423.22 | Calculated Property |
| η | 0.0002529 | Pa×s | 447.08 | Calculated Property |
| η | 0.0001204 | Pa×s | 470.93 | Calculated Property |
| η | 0.0000616 | Pa×s | 494.79 | Calculated Property |
| η | 0.0000335 | Pa×s | 518.64 | Calculated Property |
| η | 0.0000192 | Pa×s | 542.50 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [429.80; 588.51] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.58862e+01 | |||
| Coefficient B | -5.21116e+03 | |||
| Coefficient C | -9.57200e+01 | |||
| Temperature range, min. | 429.80 | |||
| Temperature range, max. | 588.51 | |||
| Pvap | 1.33 | kPa | 429.80 | Calculated Property |
| Pvap | 2.91 | kPa | 447.43 | Calculated Property |
| Pvap | 5.91 | kPa | 465.07 | Calculated Property |
| Pvap | 11.25 | kPa | 482.70 | Calculated Property |
| Pvap | 20.23 | kPa | 500.34 | Calculated Property |
| Pvap | 34.63 | kPa | 517.97 | Calculated Property |
| Pvap | 56.80 | kPa | 535.61 | Calculated Property |
| Pvap | 89.68 | kPa | 553.24 | Calculated Property |
| Pvap | 136.86 | kPa | 570.88 | Calculated Property |
| Pvap | 202.63 | kPa | 588.51 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-t-Butylbenzene-1,2-diol.
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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