Chemical Properties of Ethanone, 1-(4,5-dihydro-2-thiazolyl)- (CAS 29926-41-8)

InChI

InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3

InChI Key

FZOZFDAMVVEZSJ-UHFFFAOYSA-N

Formula

C5H7NOS

SMILES

CC(=O)C1=NCCS1

Molecular Weight¹

129.18

CAS

29926-41-8

Other Names

• 2-Acetyl-2-thiazoline
• 1-(4,5-Dihydro-1,3-thiazol-2-yl)ethanone
• 2-Acetylthiazoline
• 2-Thiazoline, 2-acetyl
• Ketone, methyl 2-thiazolin-2-yl
• Acetylthiazoline

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	12.80	kJ/mol	Joback Calculated Property
logPoct/wat	0.721		Crippen Calculated Property
McVol	94.050	ml/mol	McGowan Calculated Property
Inp	[1055.00; 1143.00]
Inp	1110.00		NIST
Inp	1116.00		NIST
Inp	1097.00		NIST
Inp	1061.00		NIST
Inp	1069.00		NIST
Inp	1061.00		NIST
Inp	1069.00		NIST
Inp	1115.00		NIST
Inp	1106.00		NIST
Inp	1098.00		NIST
Inp	1102.00		NIST
Inp	1111.00		NIST
Inp	1100.00		NIST
Inp	1111.00		NIST
Inp	1115.00		NIST
Inp	1103.00		NIST
Inp	1118.00		NIST
Inp	1107.00		NIST
Inp	1101.00		NIST
Inp	1064.00		NIST
Inp	1119.00		NIST
Inp	1098.00		NIST
Inp	1101.00		NIST
Inp	1111.00		NIST
Inp	1111.00		NIST
Inp	1111.00		NIST
Inp	1114.00		NIST
Inp	1106.00		NIST
Inp	1111.00		NIST
Inp	1108.00		NIST
Inp	1106.00		NIST
Inp	1109.00		NIST
Inp	1098.00		NIST
Inp	Outlier 1055.00		NIST
Inp	1063.00		NIST
Inp	1106.00		NIST
Inp	1061.00		NIST
Inp	1069.00		NIST
Inp	1065.00		NIST
Inp	Outlier 1143.00		NIST
Inp	1109.00		NIST
Inp	1102.00		NIST
Inp	1104.00		NIST
Inp	1106.00		NIST
Inp	1066.00		NIST
Inp	1105.00		NIST
Inp	1105.00		NIST
Inp	1105.00		NIST
Inp	1108.00		NIST
Inp	1063.00		NIST
Inp	1119.00		NIST
Inp	1111.00		NIST
Ip	[1712.00; 1793.00]
Ip	1728.00		NIST
Ip	1748.00		NIST
Ip	1759.00		NIST
Ip	Outlier 1712.00		NIST
Ip	1752.00		NIST
Ip	1753.00		NIST
Ip	1748.00		NIST
Ip	1755.00		NIST
Ip	1761.00		NIST
Ip	1761.00		NIST
Ip	Outlier 1793.00		NIST
Ip	1759.00		NIST
Ip	Outlier 1793.00		NIST
Ip	1725.00		NIST
Ip	1760.00		NIST
Ip	1743.00		NIST
Ip	1736.00		NIST
Ip	1778.00		NIST
Ip	1790.00		NIST
Ip	1762.00		NIST
Ip	1783.00		NIST
Ip	1790.00		NIST
Ip	1754.00		NIST
Ip	1751.00		NIST
Ip	1740.00		NIST
Ip	1760.00		NIST
Ip	1748.00		NIST
Ip	1748.00		NIST
Ip	1760.00		NIST
Ip	1750.00		NIST
Ip	1763.00		NIST
Ip	1756.00		NIST
Ip	1720.00		NIST
Ip	1720.00		NIST
Ip	1738.00		NIST
Ip	1720.00		NIST
Ip	1720.00		NIST
Ip	1778.00		NIST
Ip	1743.00		NIST
Ip	1751.00		NIST
Ip	1775.00		NIST
Ip	1780.00		NIST
Ip	1764.00		NIST
Ip	1764.00		NIST
Ip	1765.00		NIST
Ip	1747.00		NIST
Ip	1773.00		NIST
Ip	1777.00		NIST
Ip	1721.00		NIST
Ip	1725.00		NIST
Ip	1725.00		NIST
Ip	1760.00		NIST
Ip	1753.00		NIST
Ip	1748.00		NIST
Ip	1748.00		NIST
Ip	1748.00		NIST
Ip	1731.00		NIST
Ip	1781.00		NIST
Ip	1741.00		NIST
Ip	1741.00		NIST
Ip	1767.00		NIST
Ip	1740.00		NIST
Ip	1750.00		NIST
Ip	1738.00		NIST
Ip	1778.00		NIST
Ip	1764.00		NIST
Ip	1777.00		NIST
Tboil	487.81	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[118.03; 289.57]	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			-9.90000e+00
Coefficient B			5.41410e-01
Coefficient C			-2.76000e-04
Coefficient D			3.40600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	118.03	J/mol×K	273.00	Calculated Property
Cp,gas	148.60	J/mol×K	353.78	Calculated Property
Cp,gas	176.05	J/mol×K	434.56	Calculated Property
Cp,gas	200.47	J/mol×K	515.33	Calculated Property
Cp,gas	221.98	J/mol×K	596.11	Calculated Property
Cp,gas	240.68	J/mol×K	676.89	Calculated Property
Cp,gas	256.68	J/mol×K	757.67	Calculated Property
Cp,gas	270.09	J/mol×K	838.44	Calculated Property
Cp,gas	281.02	J/mol×K	919.22	Calculated Property
Cp,gas	289.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(4,5-dihydro-2-thiazolyl)-.

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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