Chemical Properties of Ethanone, 1-(3-methyloxiranyl)- (CAS 17257-79-3)

InChI

InChI=1S/C5H8O2/c1-3(6)5-4(2)7-5/h4-5H,1-2H3

InChI Key

IAHUKWSQLBRAIN-UHFFFAOYSA-N

Formula

C5H8O2

SMILES

CC(=O)C1OC1C

Molecular Weight¹

100.12

CAS

17257-79-3

Other Names

• 2-Pentanone, 3,4-epoxy-
• 3,4-Epoxy-2-pentanone

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.49	kJ/mol	Joback Calculated Property
logPoct/wat	0.363		Crippen Calculated Property
McVol	77.890	ml/mol	McGowan Calculated Property
Ip	[1263.00; 1263.00]
Ip	1263.00		NIST
Ip	1263.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[108.66; 272.22]	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			-2.12800e+01
Coefficient B			5.72240e-01
Coefficient C			-3.80400e-04
Coefficient D			1.01660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	108.66	J/mol×K	273.00	Calculated Property
Cp,gas	138.06	J/mol×K	353.78	Calculated Property
Cp,gas	163.90	J/mol×K	434.56	Calculated Property
Cp,gas	186.50	J/mol×K	515.33	Calculated Property
Cp,gas	206.20	J/mol×K	596.11	Calculated Property
Cp,gas	223.30	J/mol×K	676.89	Calculated Property
Cp,gas	238.13	J/mol×K	757.67	Calculated Property
Cp,gas	251.01	J/mol×K	838.44	Calculated Property
Cp,gas	262.27	J/mol×K	919.22	Calculated Property
Cp,gas	272.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011617; 0.0004762]	Pa×s	[236.31; 414.16]	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			-8.83466e+00
Coefficient B			4.90770e+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.			236.31
Temperature range, max.			414.16
η	0.0011617	Pa×s	236.31	Calculated Property
η	0.0009897	Pa×s	256.07	Calculated Property
η	0.0008627	Pa×s	275.83	Calculated Property
η	0.0007660	Pa×s	295.59	Calculated Property
η	0.0006903	Pa×s	315.36	Calculated Property
η	0.0006297	Pa×s	335.12	Calculated Property
η	0.0005804	Pa×s	354.88	Calculated Property
η	0.0005396	Pa×s	374.64	Calculated Property
η	0.0005053	Pa×s	394.40	Calculated Property
η	0.0004762	Pa×s	414.16	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(3-methyloxiranyl)-.

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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