Chemical Properties of Oxirane, butyl-

InChI

InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3

InChI Key

WHNBDXQTMPYBAT-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CCCCC1CO1

Molecular Weight¹

100.16

Other Names

• 1,2-epoxyhexane
• 1,2-hexene oxide
• 1-hexene epoxide
• 1-hexene oxide
• 2-butyloxirane
• Epoxy-n-hexane
• NSC 24268
• butyloxirane
• hexane, 1,2-epoxy-

• ω : Acentric Factor.
• 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_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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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	0.3180		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	-25.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-157.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.41	kJ/mol	Joback Calculated Property
ΔvapH°	43.32	kJ/mol	Relay (1.0) Calculated Property
IE	10.00	eV	Relay (1.0) Calculated Property
logPoct/wat	1.575		Crippen Calculated Property
McVol	90.410	ml/mol	McGowan Calculated Property
Pc	3303.20	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[768.00; 768.00]
Inp	768.00		NIST
Inp	768.00		NIST
Tboil	392.20	K	NIST
Tc	585.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	367.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.360	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[126.68; 328.13]	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			-3.54870e+01
Coefficient B			7.21720e-01
Coefficient C			-5.08900e-04
Coefficient D			1.50800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	126.68	J/mol×K	273.00	Calculated Property
Cp,gas	162.83	J/mol×K	353.78	Calculated Property
Cp,gas	194.42	J/mol×K	434.56	Calculated Property
Cp,gas	221.93	J/mol×K	515.33	Calculated Property
Cp,gas	245.85	J/mol×K	596.11	Calculated Property
Cp,gas	266.64	J/mol×K	676.89	Calculated Property
Cp,gas	284.79	J/mol×K	757.67	Calculated Property
Cp,gas	300.77	J/mol×K	838.44	Calculated Property
Cp,gas	315.06	J/mol×K	919.22	Calculated Property
Cp,gas	328.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004040; 0.0003425]	Pa×s	[367.15; 409.50]	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			-9.41122e+00
Coefficient B			5.86430e+02
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.			367.15
Temperature range, max.			409.50
η	0.0004040	Pa×s	367.15	Calculated Property
η	0.0003960	Pa×s	371.86	Calculated Property
η	0.0003882	Pa×s	376.56	Calculated Property
η	0.0003808	Pa×s	381.27	Calculated Property
η	0.0003738	Pa×s	385.97	Calculated Property
η	0.0003670	Pa×s	390.68	Calculated Property
η	0.0003605	Pa×s	395.38	Calculated Property
η	0.0003543	Pa×s	400.09	Calculated Property
η	0.0003483	Pa×s	404.79	Calculated Property
η	0.0003425	Pa×s	409.50	Calculated Property

Similar Compounds

Find more compounds similar to Oxirane, butyl-.

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).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Effect of anion species on infinite dilution activity coefficients of epoxides in imidazolium-based ionic liquids
• Joback Method
• McGowan Method
• NIST Webbook

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