Chemical Properties of tert-Butyl Hydroperoxide (CAS 75-91-2)

InChI

InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3

InChI Key

CIHOLLKRGTVIJN-UHFFFAOYSA-N

Formula

C4H10O2

SMILES

CC(C)(C)OO

Molecular Weight¹

90.12

CAS

75-91-2

Other Names

• Hydroperoxide, 1,1-dimethylethyl
• Cadox TBH
• Perbutyl H
• 2-Hydroperoxy-2-methylpropane
• 1,1-Dimethylethyl hydroperoxide
• tert-C4H9OOH
• tert-Butyl hydrogen peroxide
• Hydroperoxide, tert-butyl
• Hydroperoxyde de butyle tertiaire
• Slimicide DE-488
• Terc. butylhydroperoxid
• Trigonox A-75
• TBHP-70
• Trigonox A-W70
• t-Butylhydroperoxide
• Aztec t-butyl Hydroperoxide-70, Aq
• Dimethylethyl hydroperoxide
• T-Hydro
• TBHP
• Tertiary-butyl hydroperoxide
• NSC 672

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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
ΔcH°liquid	[-2737.00; -2710.00]	kJ/mol
ΔcH°liquid	-2710.00 ± 5.00	kJ/mol	NIST
ΔcH°liquid	-2737.00	kJ/mol	NIST
ΔcH°liquid	-2736.00 ± 1.00	kJ/mol	NIST
ΔfG°	-256.18	kJ/mol	Joback Calculated Property
ΔfH°gas	[-246.00; -234.90]	kJ/mol
ΔfH°gas	-234.90	kJ/mol	NIST
ΔfH°gas	-246.00 ± 5.00	kJ/mol	NIST
ΔfH°liquid	-294.00 ± 5.00	kJ/mol	NIST
ΔfusH°	3.98	kJ/mol	Joback Calculated Property
ΔvapH°	[47.70; 48.10]	kJ/mol
ΔvapH°	47.70 ± 0.20	kJ/mol	NIST
ΔvapH°	48.00	kJ/mol	NIST
ΔvapH°	48.10	kJ/mol	NIST
IE	10.24	eV	NIST
log10WS	-1.01		Crippen Calculated Property
logPoct/wat	1.274		Crippen Calculated Property
McVol	78.960	ml/mol	McGowan Calculated Property
Pc	4397.41	kPa	Joback Calculated Property
Tboil	402.29	K	Joback Calculated Property
Tc	575.17	K	Joback Calculated Property
Tfus	220.31	K	Joback Calculated Property
Vc	0.285	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[156.85; 199.68]	J/mol×K	[402.29; 575.17]
Cp,gas	156.85	J/mol×K	402.29	Joback Calculated Property
Cp,gas	164.80	J/mol×K	431.10	Joback Calculated Property
Cp,gas	172.42	J/mol×K	459.92	Joback Calculated Property
Cp,gas	179.70	J/mol×K	488.73	Joback Calculated Property
Cp,gas	186.67	J/mol×K	517.54	Joback Calculated Property
Cp,gas	193.32	J/mol×K	546.35	Joback Calculated Property
Cp,gas	199.68	J/mol×K	575.17	Joback Calculated Property
η	[0.0003005; 0.0885825]	Pa×s	[220.31; 402.29]
η	0.0885825	Pa×s	220.31	Joback Calculated Property
η	0.0193527	Pa×s	250.64	Joback Calculated Property
η	0.0058716	Pa×s	280.97	Joback Calculated Property
η	0.0022475	Pa×s	311.30	Joback Calculated Property
η	0.0010203	Pa×s	341.63	Joback Calculated Property
η	0.0005268	Pa×s	371.96	Joback Calculated Property
η	0.0003005	Pa×s	402.29	Joback Calculated Property
ΔvapH	46.57	kJ/mol	153.00	NIST

Similar Compounds

Find more compounds similar to tert-Butyl Hydroperoxide.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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