Chemical Properties of 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene (CAS 7128-64-5)

InChI

InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3

InChI Key

AIXZBGVLNVRQSS-UHFFFAOYSA-N

Formula

C26H26N2O2S

SMILES

CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1

Molecular Weight¹

430.56

CAS

7128-64-5

Other Names

• 2,5-Bis(5-t-butylbenzoxazol-2-yl)thiophene
• 2,5-Bis(5-tert-butylbenzoxazol-2-yl)thiophene
• Benzoxazole, 2,2'-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)-
• 2,5-Bis-2(5-tert-butylbenzoxazolyl)thiophene
• 2,5-Bis(5-tert-butylbenzoxazoyl)-2-thiophene
• Benzoxazole, 2,2'-(2,5-thiophenediyl)bis(5-tert-butyl-
• BBOT
• 2,2'-(2,5-Thiophenediyl)bis(5-tert-butylbenzoxazole)
• 2,5-Bis(5'-tert-butyl-2-benzoxazolyl)thiophene
• BBOT 150
• NSC 158163
• Uvitex OB
• 2,5-thiophenediylbis(5-tert-butyl-1,3-benzoxazole)

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8417		Relay (1.0) Calculated Property
ΔfG°	308.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-30.91	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	145.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.97	eV	Relay (1.0) Calculated Property
log10WS	-9.60		Relay (1.0) Calculated Property
logPoct/wat	7.960		Crippen Calculated Property
McVol	327.950	ml/mol	McGowan Calculated Property
Pc	909.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[3750.00; 3750.00]
Inp	3750.00		NIST
Inp	3750.00		NIST
Inp	3750.00		NIST
Tboil	775.65	K	Relay (1.0) Calculated Property
Tc	1126.20	K	Relay (1.0) Calculated Property
Tfus	474.85	K	Relay (1.0) Calculated Property
Vc	1.300	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene.

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
• McGowan Method
• NIST Webbook

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