Chemical Properties of Tris(2,4-di-tert-butylphenyl) phosphate (CAS 95906-11-9)

InChI

InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3

InChI Key

AZSKHRTUXHLAHS-UHFFFAOYSA-N

Formula

C42H63O4P

SMILES

CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1

Molecular Weight¹

662.92

CAS

95906-11-9

• 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).
• 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	1.2505		Relay (1.0) Calculated Property
ΔfG°	-13.10	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-960.24	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	140.36	kJ/mol	Relay (1.0) Calculated Property
IE	8.00	eV	Relay (1.0) Calculated Property
log10WS	-12.12		Relay (1.0) Calculated Property
logPoct/wat	13.116		Crippen Calculated Property
McVol	575.300	ml/mol	McGowan Calculated Property
Inp	[3582.30; 3582.30]
Inp	3582.30		NIST
Inp	3582.30		NIST
Tboil	761.13	K	Relay (1.0) Calculated Property
Tc	1121.07	K	Relay (1.0) Calculated Property
Tfus	418.98	K	Relay (1.0) Calculated Property
Vc	2.210	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Tris(2,4-di-tert-butylphenyl) phosphate.

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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