Chemical Properties of 1-methyl-1-phenylethyl hydroperoxide (CAS 80-15-9)

InChI

InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

InChI Key

YQHLDYVWEZKEOX-UHFFFAOYSA-N

Formula

C9H12O2

SMILES

CC(C)(OO)c1ccccc1

Molecular Weight¹

152.19

CAS

80-15-9

Other Names

• 7-Cumyl hydroperoxide
• 7-Hydroperoxykumen
• CHP
• CHP-158
• CHP-5
• Cumeenhydroperoxyde
• Cumene hydroperoxide
• Cument hydroperoxide
• Cumenyl hydroperoxide
• Cumolhydroperoxid
• Cumyl hydroperoxide
• Hydroperoxide, 1-methyl-1-phenylethyl
• Hydroperoxide, «alpha»,«alpha»-dimethylbenzyl
• Hydroperoxyde de cumene
• Hydroperoxyde de cumyle
• Hyperiz
• Idroperossido di cumene
• Idroperossido di cumolo
• Isopropylbenzene hydroperoxide
• Kumenylhydroperoxid
• Percumyl H
• Rcra waste number U096
• Trigonox K 80
• Trigonox K-95
• Trigonox R 239A
• UN 2116
• «alpha»,«alpha»-Dimethylbenzyl hydroperoxide
• «alpha»-Cumene hydroperoxide
• «alpha»-Cumyl hydroperoxide

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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_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).
• P_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9950		ChemSep v8.3 pure component data Compiled value
μ	1.79	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	96.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-78.40	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfusH°	10.97	kJ/mol	Joback Calculated Property
ΔvapH°	70.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-1.60		Relay (1.0) Calculated Property
logPoct/wat	2.411		Crippen Calculated Property
McVol	125.650	ml/mol	McGowan Calculated Property
Pc	3340.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	2.37e-06	kPa	ChemSep v8.3 pure component data Compiled value
Tboil	442.70	K	ChemSep v8.3 pure component data Compiled value
Tc	605.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[264.15; 264.26]	K
Tfus	264.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	264.26	K	ChemSep v8.3 pure component data Compiled value
Ttriple	264.26	K	ChemSep v8.3 pure component data Compiled value
UQi	4.65		ChemSep v8.3 pure component data Compiled value
URi	5.82		ChemSep v8.3 pure component data Compiled value
Vc	0.463	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2780000		ChemSep v8.3 pure component data Compiled value
Zra	0.28		ChemSep v8.3 pure component data Compiled value

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.60; 432.15]	J/mol×K	[273.00; 1200.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.00900e+01
Coefficient B			-4.08890e+02
Coefficient C			6.01924e+00
Coefficient D			3.68390e-04
Coefficient E			-1.58860e-07
Temperature range, min.			273.00
Temperature range, max.			1200.00
Cp,gas	170.60	J/mol×K	273.00	Calculated Property
Cp,gas	225.77	J/mol×K	376.00	Calculated Property
Cp,gas	271.56	J/mol×K	479.00	Calculated Property
Cp,gas	309.28	J/mol×K	582.00	Calculated Property
Cp,gas	340.55	J/mol×K	685.00	Calculated Property
Cp,gas	366.58	J/mol×K	788.00	Calculated Property
Cp,gas	388.22	J/mol×K	891.00	Calculated Property
Cp,gas	406.09	J/mol×K	994.00	Calculated Property
Cp,gas	420.62	J/mol×K	1097.00	Calculated Property
Cp,gas	432.15	J/mol×K	1200.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[168.10; 247.53]	J/mol×K	[264.26; 442.70]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			8.34030e+01
Coefficient B			-3.50740e+01
Coefficient C			2.41844e+00
Coefficient D			1.09790e-02
Coefficient E			-1.07100e-05
Temperature range, min.			264.26
Temperature range, max.			442.70
Cp,liquid	168.10	J/mol×K	264.26	Calculated Property
Cp,liquid	178.00	J/mol×K	284.09	Calculated Property
Cp,liquid	188.04	J/mol×K	303.91	Calculated Property
Cp,liquid	198.06	J/mol×K	323.74	Calculated Property
Cp,liquid	207.89	J/mol×K	343.57	Calculated Property
Cp,liquid	217.33	J/mol×K	363.39	Calculated Property
Cp,liquid	226.20	J/mol×K	383.22	Calculated Property
Cp,liquid	234.31	J/mol×K	403.05	Calculated Property
Cp,liquid	241.47	J/mol×K	422.87	Calculated Property
Cp,liquid	247.53	J/mol×K	442.70	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0518825; 0.0004909]	Pa×s	[264.20; 423.50]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.53489e+01
Coefficient B			3.27352e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			264.20
Temperature range, max.			423.50
η	0.0518825	Pa×s	264.20	Calculated Property
η	0.0238329	Pa×s	281.90	Calculated Property
η	0.0120019	Pa×s	299.60	Calculated Property
η	0.0065247	Pa×s	317.30	Calculated Property
η	0.0037830	Pa×s	335.00	Calculated Property
η	0.0023167	Pa×s	352.70	Calculated Property
η	0.0014869	Pa×s	370.40	Calculated Property
η	0.0009936	Pa×s	388.10	Calculated Property
η	0.0006878	Pa×s	405.80	Calculated Property
η	0.0004909	Pa×s	423.50	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[69.90; 69.90]	kJ/mol	[298.15; 307.65]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			7.28360e+01
Coefficient B			1.80560e-01
Coefficient C			-2.23810e-01
Coefficient D			-2.16730e-01
Coefficient E			3.58980e-01
Critical temperature, Tc (K)			6.05000e+02
Temperature range, min.			298.15
Temperature range, max.			307.65
ΔvapH	69.90	kJ/mol	298.15	Calculated Property
ΔvapH	69.90	kJ/mol	299.21	Calculated Property
ΔvapH	69.90	kJ/mol	300.26	Calculated Property
ΔvapH	69.90	kJ/mol	301.32	Calculated Property
ΔvapH	69.90	kJ/mol	302.37	Calculated Property
ΔvapH	69.90	kJ/mol	303.43	Calculated Property
ΔvapH	69.90	kJ/mol	304.48	Calculated Property
ΔvapH	69.90	kJ/mol	305.54	Calculated Property
ΔvapH	69.90	kJ/mol	306.59	Calculated Property
ΔvapH	69.90	kJ/mol	307.65	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[356.29; 528.17]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.07891e+01
Coefficient B			-1.96802e+03
Coefficient C			-1.68886e+02
Temperature range, min.			356.29
Temperature range, max.			528.17
Pvap	1.33	kPa	356.29	Calculated Property
Pvap	3.52	kPa	375.39	Calculated Property
Pvap	7.89	kPa	394.49	Calculated Property
Pvap	15.59	kPa	413.58	Calculated Property
Pvap	27.90	kPa	432.68	Calculated Property
Pvap	46.17	kPa	451.78	Calculated Property
Pvap	71.68	kPa	470.88	Calculated Property
Pvap	105.62	kPa	489.97	Calculated Property
Pvap	149.00	kPa	509.07	Calculated Property
Pvap	202.64	kPa	528.17	Calculated Property
Pvap	[2.36e-06; 1221.70]	kPa	[264.26; 494.28]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			1.49615e+02
Coefficient B			-1.66686e+04
Coefficient C			-1.79822e+01
Coefficient D			1.13017e-05
Coefficient E			2.00000e+00
Temperature range, min.			264.26
Temperature range, max.			494.28
Pvap	2.36e-06	kPa	264.26	Calculated Property
Pvap	1.37e-04	kPa	289.82	Calculated Property
Pvap	3.78e-03	kPa	315.38	Calculated Property
Pvap	0.06	kPa	340.93	Calculated Property
Pvap	0.60	kPa	366.49	Calculated Property
Pvap	4.29	kPa	392.05	Calculated Property
Pvap	23.51	kPa	417.61	Calculated Property
Pvap	103.52	kPa	443.16	Calculated Property
Pvap	382.13	kPa	468.72	Calculated Property
Pvap	1221.70	kPa	494.28	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1077.33; 363.66]	kg/m3	[264.26; 605.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			1.01100e+02
Coefficient B			2.78010e-01
Coefficient C			6.05000e+02
Coefficient D			2.86370e-01
Temperature range, min.			264.26
Temperature range, max.			605.00
ρl	1077.33	kg/m3	264.26	Calculated Property
ρl	1039.21	kg/m3	302.12	Calculated Property
ρl	999.07	kg/m3	339.98	Calculated Property
ρl	956.41	kg/m3	377.84	Calculated Property
ρl	910.50	kg/m3	415.70	Calculated Property
ρl	860.21	kg/m3	453.56	Calculated Property
ρl	803.59	kg/m3	491.42	Calculated Property
ρl	736.69	kg/m3	529.28	Calculated Property
ρl	648.77	kg/m3	567.14	Calculated Property
ρl	363.66	kg/m3	605.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.01]	N/m	[264.26; 442.70]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-4.51710e-02
Coefficient B			4.66420e+00
Coefficient C			-2.32490e+00
Coefficient D			-1.08410e-03
Coefficient E			-3.49890e-07
Temperature range, min.			264.26
Temperature range, max.			442.70
γ	0.03	N/m	264.26	Calculated Property
γ	0.03	N/m	284.09	Calculated Property
γ	0.02	N/m	303.91	Calculated Property
γ	0.02	N/m	323.74	Calculated Property
γ	0.02	N/m	343.57	Calculated Property
γ	0.02	N/m	363.39	Calculated Property
γ	0.02	N/m	383.22	Calculated Property
γ	0.02	N/m	403.05	Calculated Property
γ	0.01	N/m	422.87	Calculated Property
γ	0.01	N/m	442.70	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.01; 0.08]	W/m×K	[264.26; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			1.81940e-04
Coefficient B			9.42960e-01
Coefficient C			5.92690e+02
Coefficient D			2.25330e+04
Temperature range, min.			264.26
Temperature range, max.			1000.00
λgas	0.01	W/m×K	264.26	Calculated Property
λgas	0.02	W/m×K	346.01	Calculated Property
λgas	0.02	W/m×K	427.76	Calculated Property
λgas	0.03	W/m×K	509.51	Calculated Property
λgas	0.04	W/m×K	591.26	Calculated Property
λgas	0.04	W/m×K	673.00	Calculated Property
λgas	0.05	W/m×K	754.75	Calculated Property
λgas	0.06	W/m×K	836.50	Calculated Property
λgas	0.07	W/m×K	918.25	Calculated Property
λgas	0.08	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.10; 0.07]	W/m×K	[264.26; 442.70]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			-2.21890e-02
Coefficient B			-7.71440e+01
Coefficient C			-1.22250e+00
Coefficient D			-2.33540e-03
Coefficient E			4.05880e-08
Temperature range, min.			264.26
Temperature range, max.			442.70
λliquid	0.10	W/m×K	264.26	Calculated Property
λliquid	0.09	W/m×K	284.09	Calculated Property
λliquid	0.09	W/m×K	303.91	Calculated Property
λliquid	0.09	W/m×K	323.74	Calculated Property
λliquid	0.08	W/m×K	343.57	Calculated Property
λliquid	0.08	W/m×K	363.39	Calculated Property
λliquid	0.08	W/m×K	383.22	Calculated Property
λliquid	0.07	W/m×K	403.05	Calculated Property
λliquid	0.07	W/m×K	422.87	Calculated Property
λliquid	0.07	W/m×K	442.70	Calculated Property

Similar Compounds

Find more compounds similar to 1-methyl-1-phenylethyl hydroperoxide.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.