Chemical Properties of 1-octen-3-hydroperoxide (CAS 72755-76-1)

InChI

InChI=1S/C8H16O2/c1-3-5-6-7-8(4-2)10-9/h4,8-9H,2-3,5-7H2,1H3

InChI Key

CHGORMNWCVRPCH-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

C=CC(CCCCC)OO

Molecular Weight¹

144.21

CAS

72755-76-1

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• 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
ΔfusH°	16.95	kJ/mol	Joback Calculated Property
ΔvapH°	60.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
logPoct/wat	2.611		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Inp	[1127.00; 1127.00]
Inp	1127.00		NIST
Inp	1127.00		NIST
Tboil	445.91	K	Relay (1.0) Calculated Property
Tfus	260.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[192.97; 441.25]	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			2.17340e+01
Coefficient B			7.20520e-01
Coefficient C			-3.56900e-04
Coefficient D			5.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	192.97	J/mol×K	273.00	Calculated Property
Cp,gas	234.44	J/mol×K	353.78	Calculated Property
Cp,gas	272.03	J/mol×K	434.56	Calculated Property
Cp,gas	305.91	J/mol×K	515.33	Calculated Property
Cp,gas	336.26	J/mol×K	596.11	Calculated Property
Cp,gas	363.26	J/mol×K	676.89	Calculated Property
Cp,gas	387.08	J/mol×K	757.67	Calculated Property
Cp,gas	407.90	J/mol×K	838.44	Calculated Property
Cp,gas	425.90	J/mol×K	919.22	Calculated Property
Cp,gas	441.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0453543; 0.0001943]	Pa×s	[246.21; 461.49]	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			-1.47827e+01
Coefficient B			2.87806e+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.			246.21
Temperature range, max.			461.49
η	0.0453543	Pa×s	246.21	Calculated Property
η	0.0161097	Pa×s	270.13	Calculated Property
η	0.0067716	Pa×s	294.05	Calculated Property
η	0.0032428	Pa×s	317.97	Calculated Property
η	0.0017215	Pa×s	341.89	Calculated Property
η	0.0009928	Pa×s	365.81	Calculated Property
η	0.0006125	Pa×s	389.73	Calculated Property
η	0.0003996	Pa×s	413.65	Calculated Property
η	0.0002732	Pa×s	437.57	Calculated Property
η	0.0001943	Pa×s	461.49	Calculated Property

Similar Compounds

Find more compounds similar to 1-octen-3-hydroperoxide.

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

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