Chemical Properties of Santonox (CAS 96-69-5)

InChI

InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3

InChI Key

HXIQYSLFEXIOAV-UHFFFAOYSA-N

Formula

C22H30O2S

SMILES

Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C

Molecular Weight¹

358.54

CAS

96-69-5

Other Names

• 1,1'-Thiobis(2-methyl-4-hydroxy-5-tert-butylbenzene)
• 3-tert-Butyl-4-hydroxy-6-methylphenyl sulfide
• 4,4'-Thio-bis (2-t-butyl-5-methylphenol)
• 4,4'-Thiobis(2-tert-butyl-5-methylphenol)
• 4,4'-Thiobis(3-methyl-6-t-butylphenol)
• 4,4'-Thiobis(3-methyl-6-tert-butylphenol)
• 4,4'-Thiobis(6-tert-butyl-3-methylphenol)
• 4,4'-Thiobis(6-tert-butyl-m-cresol)
• 4,4-Thiobis-(6-t-butyl-3-methyl-phenol)
• 5-t-Butyl-4-hydroxy-2-methylphenyl sulfide
• 5-tert-Butyl-4-hydroxy-2-methylphenyl sulfide
• 6,6'-di-tert-butyl-4,4'-thiodi-m-cresol
• Antage Crystal
• Antioxidant AO
• Antioxidant TMB 6
• Bis(3-tert-butyl-4-hydroxy-6-methylphenyl) sulfide
• Bis(4-hydroxy-5-tert-butyl-2-methylphenyl) sulfide
• Disperse MB-61
• Lowinox 44S36
• NSC 35388
• Nocrac 300
• Nonflex BPS
• Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl-
• Santonox BM
• Santonox R
• Santowhite crystals
• Santox
• Sumilizer WX
• Sumilizer WX-R
• Thioalkofen BM 4
• Thioalkofen BMCh
• Thioalkofen MBCh
• Thioalkophene BM-4
• USAF B-15
• Ultranox 236
• Yoshinox S
• Yoshinox SR
• m-Cresol, 4,4'-thiobis[6-tert-butyl-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[419.23; 979.48]	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			-7.49100e+01
Coefficient B			2.25335e+00
Coefficient C			-1.78336e-03
Coefficient D			5.84400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	419.23	J/mol×K	273.00	Calculated Property
Cp,gas	524.95	J/mol×K	353.78	Calculated Property
Cp,gas	615.49	J/mol×K	434.56	Calculated Property
Cp,gas	692.69	J/mol×K	515.33	Calculated Property
Cp,gas	758.41	J/mol×K	596.11	Calculated Property
Cp,gas	814.50	J/mol×K	676.89	Calculated Property
Cp,gas	862.81	J/mol×K	757.67	Calculated Property
Cp,gas	905.17	J/mol×K	838.44	Calculated Property
Cp,gas	943.45	J/mol×K	919.22	Calculated Property
Cp,gas	979.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Santonox.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
These property values are available through the Cheméo API. A free account gives you an access key.