Chemical Properties of Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- (CAS 4130-42-1)

Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-

InChI
InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3
InChI Key
BVUXDWXKPROUDO-UHFFFAOYSA-N
Formula
C16H26O
SMILES
CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
Molecular Weight1
234.38
CAS
4130-42-1
Other Names
  • 1-Hydroxy-4-ethyl-2,6-di-tert-butylbenzene
  • 2,6-Bis(1,1-dimethylethyl)-4-ethylphenol
  • 2,6-Di-tert-butyl-4-ethylphenol
  • 2,6-di-t-Butyl-4-ethylphenol
  • 4-Ethyl-2,6-di-tert-butylphenol
  • Ionol 2
  • NSC 14453
  • Nocrac M 17
  • Phenol, 2,6-bis-(1.1-dimethylethyl)-4-ethyl
  • Phenol, 2,6-di-tert-butyl-4-ethyl-
  • Sandant 425
  • Yoshinox 250
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Physical Properties

Property Value Unit Source
ω 0.6468 Relay (1.0) Calculated Property
ΔfH°gas -318.06 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 21.41 kJ/mol Joback Calculated Property
ΔvapH° 83.13 kJ/mol Relay (1.0) Calculated Property
IE 7.70 eV Relay (1.0) Calculated Property
logPoct/wat 4.550 Crippen Calculated Property
McVol 218.410 ml/mol McGowan Calculated Property
Pc 1947.51 kPa Joback Calculated Property
Inp [1747.00; 1760.00]   Show Hide
Inp 1760.00 NIST
Inp 1747.00 NIST
Inp 1760.00 NIST
Inp 1747.00 NIST
Tboil 545.23 K Relay (1.0) Calculated Property
Tc 778.21 K Relay (1.0) Calculated Property
Tfus 316.65 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc 0.800 m3/kmol Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔvapH [52.60; 62.80] kJ/mol [459.50; 459.50] Show Hide
ΔvapH 62.80 kJ/mol 459.50 NIST
ΔvapH 60.40 kJ/mol 459.50 NIST
ΔvapH 58.60 kJ/mol 459.50 NIST
ΔvapH 57.30 kJ/mol 459.50 NIST
ΔvapH 52.60 kJ/mol 459.50 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [306.71; 745.53] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-7.48290e+01
Coefficient B1.73224e+00
Coefficient C-1.34368e-03
Coefficient D4.31800e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 306.71 J/mol×K 273.00 Calculated Property
Cp,gas 388.95 J/mol×K 353.78 Calculated Property
Cp,gas 459.62 J/mol×K 434.56 Calculated Property
Cp,gas 520.11 J/mol×K 515.33 Calculated Property
Cp,gas 571.77 J/mol×K 596.11 Calculated Property
Cp,gas 615.98 J/mol×K 676.89 Calculated Property
Cp,gas 654.09 J/mol×K 757.67 Calculated Property
Cp,gas 687.48 J/mol×K 838.44 Calculated Property
Cp,gas 717.50 J/mol×K 919.22 Calculated Property
Cp,gas 745.53 J/mol×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0314840; 0.0000185] Pa×s [316.65; 629.42] Joback Predicted correlation Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-1.84330e+01
Coefficient B4.74176e+03
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
CommentLiquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.316.65
Temperature range, max.629.42
η 0.0314840 Pa×s 316.65 Calculated Property
η 0.0071603 Pa×s 351.40 Calculated Property
η 0.0021259 Pa×s 386.15 Calculated Property
η 0.0007713 Pa×s 420.91 Calculated Property
η 0.0003266 Pa×s 455.66 Calculated Property
η 0.0001562 Pa×s 490.41 Calculated Property
η 0.0000824 Pa×s 525.16 Calculated Property
η 0.0000471 Pa×s 559.91 Calculated Property
η 0.0000287 Pa×s 594.66 Calculated Property
η 0.0000185 Pa×s 629.42 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.64] kPa [416.12; 614.81] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.34889e+01
Coefficient B-4.26955e+03
Coefficient C-9.27020e+01
Temperature range, min.416.12
Temperature range, max.614.81
Pvap 1.33 kPa 416.12 Calculated Property
Pvap 3.10 kPa 438.20 Calculated Property
Pvap 6.51 kPa 460.27 Calculated Property
Pvap 12.57 kPa 482.35 Calculated Property
Pvap 22.62 kPa 504.43 Calculated Property
Pvap 38.35 kPa 526.50 Calculated Property
Pvap 61.77 kPa 548.58 Calculated Property
Pvap 95.20 kPa 570.66 Calculated Property
Pvap 141.23 kPa 592.73 Calculated Property
Pvap 202.64 kPa 614.81 Calculated Property
Pvap [0.13; 102.08] kPa [362.30; 541.80] NIST Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.91920e+01
Coefficient B-8.35136e+03
Coefficient C3.15350e+01
ReferenceStull, 1947
CommentCoefficents calculated by NIST from author's data.
Temperature range, min.362.30
Temperature range, max.541.80
Pvap 0.13 kPa 362.30 Calculated Property
Pvap 0.37 kPa 382.24 Calculated Property
Pvap 0.94 kPa 402.19 Calculated Property
Pvap 2.19 kPa 422.13 Calculated Property
Pvap 4.75 kPa 442.08 Calculated Property
Pvap 9.69 kPa 462.02 Calculated Property
Pvap 18.70 kPa 481.97 Calculated Property
Pvap 34.35 kPa 501.91 Calculated Property
Pvap 60.39 kPa 521.86 Calculated Property
Pvap 102.08 kPa 541.80 Calculated Property

Similar Compounds

Butylated Hydroxytoluene. Phenol, 4,6-di(1,1-dimethylethyl)-2-methyl-. 6-t-Butyl-2,4-dimethylphenol. 2,2'-Ethylenebis(4-methyl-6-t-butylphenol). Phenol, 2,4,6-tri-tert-butyl-. BENZENEMETHANOL, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-. BENZOIC ALDEHYDE, 3,5-DI-t-BUTYL-4-HYDROXY-. Phenol, 2-(1,1-dimethylethyl)-4-methyl-. Methyl 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]propanoate. Phenol, 2,4,6-tris(1-methylethyl)-. Phenol, 2,6-bis(1,1-dimethylethyl)-4-(methoxymethyl)-. Phenol, 4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)-. Phenol, 2,2'-methylenebis[6-(1,1-dimethylethyl)-4-ethyl-. 3,5-di-t-Butyl-4-hydroxybenzyl ether. 2,6-di-tert-Butyl-4-(dimethylaminomethyl)phenol.

Find more compounds similar to Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl-.

Sources

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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