Chemical Properties of Ethanone, 1-(3-thienyl)- (CAS 1468-83-3)

InChI

InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

InChI Key

RNIDWJDZNNVFDY-UHFFFAOYSA-N

Formula

C6H6OS

SMILES

CC(=O)c1ccsc1

Molecular Weight¹

126.18

CAS

1468-83-3

Other Names

• 3-acetylthiophene
• Ketone, methyl 3-thienyl
• methyl 3-thienyl ketone

• ω : Acentric Factor.
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.3717		Relay (1.0) Calculated Property
ΔfG°	-26.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-93.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.90	kJ/mol	Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives
ΔvapH°	61.06	kJ/mol	Relay (1.0) Calculated Property
IE	9.32 ± 0.05	eV	NIST
log10WS	-1.81		Relay (1.0) Calculated Property
logPoct/wat	1.951		Crippen Calculated Property
McVol	93.860	ml/mol	McGowan Calculated Property
Pc	4491.89	kPa	Relay (1.0-beta) Calculated Property
Inp	[1044.00; 1088.00]
Inp	1053.00		NIST
Inp	1050.00		NIST
Inp	1052.00		NIST
Inp	1044.00		NIST
Inp	1045.00		NIST
Inp	1048.00		NIST
Inp	1052.00		NIST
Inp	1049.00		NIST
Inp	1055.00		NIST
Inp	1061.00		NIST
Inp	Outlier 1088.00		NIST
Inp	1053.00		NIST
Ip	[1728.00; 1772.00]
Ip	1728.00		NIST
Ip	1731.00		NIST
Ip	1771.00		NIST
Ip	1772.00		NIST
Ip	1731.00		NIST
Tboil	475.49	K	Relay (1.0) Calculated Property
Tc	720.10	K	Relay (1.0) Calculated Property
Tfus	[333.15; 334.50]	K
Tfus	333.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	334.50 ± 0.50	K	NIST
Vc	0.331	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[351.50; 482.20]	K	[0.70; 99.70]
Tboilr	351.50 ± 0.50	K	0.70	NIST
Tboilr	482.20	K	99.70	NIST

Similar Compounds

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

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).
• 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
• Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives
• McGowan Method
• NIST Webbook

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