Chemical Properties of t-Butylperoxymethyloxirane

InChI

InChI=1S/C7H14O3/c1-7(2,3)10-9-5-6-4-8-6/h6H,4-5H2,1-3H3

InChI Key

DFNGDRYVYUIBMK-UHFFFAOYSA-N

Formula

C7H14O3

SMILES

CC(C)(C)OOCC1CO1

Molecular Weight¹

146.19

• 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_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).
• 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

Property	Value	Unit	Source
ΔcH°liquid	[-4436.00; -4436.00]	kJ/mol
ΔcH°liquid	-4436.00 ± 2.00	kJ/mol	NIST
ΔcH°liquid	-4436.00 ± 2.00	kJ/mol	NIST
ΔfH°gas	[-272.00; -265.20]	kJ/mol
ΔfH°gas	-265.20 ± 2.00	kJ/mol	NIST
ΔfH°gas	-267.50 ± 2.80	kJ/mol	NIST
ΔfH°gas	-272.00 ± 3.00	kJ/mol	NIST
ΔfH°gas	-265.20 ± 2.00	kJ/mol	NIST
ΔfH°liquid	[-319.00; -319.00]	kJ/mol
ΔfH°liquid	-319.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-319.00 ± 2.00	kJ/mol	NIST
ΔfusH°	14.96	kJ/mol	Joback Calculated Property
ΔvapH°	53.85 ± 0.39	kJ/mol	NIST
IE	9.54	eV	Relay (1.0) Calculated Property
logPoct/wat	1.132		Crippen Calculated Property
McVol	116.240	ml/mol	McGowan Calculated Property
Tboil	438.50	K	Relay (1.0) Calculated Property
Tfus	249.97	K	Relay (1.0) Calculated Property

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	[177.25; 418.19]	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			-9.86900e+00
Coefficient B			8.16160e-01
Coefficient C			-5.13100e-04
Coefficient D			1.25000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.25	J/mol×K	273.00	Calculated Property
Cp,gas	220.19	J/mol×K	353.78	Calculated Property
Cp,gas	258.16	J/mol×K	434.56	Calculated Property
Cp,gas	291.57	J/mol×K	515.33	Calculated Property
Cp,gas	320.80	J/mol×K	596.11	Calculated Property
Cp,gas	346.26	J/mol×K	676.89	Calculated Property
Cp,gas	368.33	J/mol×K	757.67	Calculated Property
Cp,gas	387.41	J/mol×K	838.44	Calculated Property
Cp,gas	403.90	J/mol×K	919.22	Calculated Property
Cp,gas	418.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023418; 0.0003787]	Pa×s	[260.04; 438.19]	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			-1.05381e+01
Coefficient B			1.16531e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			260.04
Temperature range, max.			438.19
η	0.0023418	Pa×s	260.04	Calculated Property
η	0.0017056	Pa×s	279.83	Calculated Property
η	0.0012954	Pa×s	299.63	Calculated Property
η	0.0010180	Pa×s	319.42	Calculated Property
η	0.0008228	Pa×s	339.22	Calculated Property
η	0.0006808	Pa×s	359.01	Calculated Property
η	0.0005746	Pa×s	378.80	Calculated Property
η	0.0004932	Pa×s	398.60	Calculated Property
η	0.0004295	Pa×s	418.39	Calculated Property
η	0.0003787	Pa×s	438.19	Calculated Property

Similar Compounds

Find more compounds similar to t-Butylperoxymethyloxirane.

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.
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