Chemical Properties of Dihydro-3-(2H)-thiophenone (CAS 1003-04-9)

InChI

InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2

InChI Key

DSXFPRKPFJRPIB-UHFFFAOYSA-N

Formula

C4H6OS

SMILES

O=C1CCSC1

Molecular Weight¹

102.16

CAS

1003-04-9

Other Names

• 3(2H)-Thiophenone, dihydro-
• 3-Oxo-2,3,4,5-tetrahydrothiophene
• 3-Oxotetrahydrothiophene
• 3-Thiacyclopentanone
• 3-Thiophanone
• 4,5-Dihydro-3(2H)-thiophenone
• NSC 241151
• Tetrahydrothiophen-3-one
• Tetrahydrothiophene-3-one
• Thiolan-3-one
• dihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one)
• dihydrothiophen-3(2H)-one

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-2848.00 ± 1.70	kJ/mol	NIST
ΔfH°gas	-135.30 ± 2.00	kJ/mol	NIST
ΔfusH°	2.15	kJ/mol	Joback Calculated Property
ΔvapH°	50.10 ± 0.80	kJ/mol	NIST
IE	8.99	eV	Relay (1.0) Calculated Property
logPoct/wat	0.692		Crippen Calculated Property
McVol	74.280	ml/mol	McGowan Calculated Property
Inp	[902.00; 983.00]
Inp	942.00		NIST
Inp	983.00		NIST
Inp	952.00		NIST
Inp	902.00		NIST
Inp	914.00		NIST
Inp	913.00		NIST
Inp	906.00		NIST
Inp	964.00		NIST
Inp	976.00		NIST
Inp	976.00		NIST
Inp	975.00		NIST
Inp	955.00		NIST
Inp	913.00		NIST
Inp	954.00		NIST
Inp	914.00		NIST
Inp	916.00		NIST
Inp	959.00		NIST
Inp	914.00		NIST
Inp	959.00		NIST
Inp	942.00		NIST
Inp	913.00		NIST
Inp	955.00		NIST
Inp	964.00		NIST
I	[1547.00; 1573.00]
I	1547.00		NIST
I	1573.00		NIST
I	1557.00		NIST
I	1563.00		NIST
I	1565.00		NIST
I	1565.00		NIST
I	1570.00		NIST
I	1553.00		NIST
I	1573.00		NIST
I	1570.00		NIST
I	1547.00		NIST
Tboil	448.20	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[129.14; 182.84]	J/mol×K	[426.72; 668.26]
Cp,gas	129.14	J/mol×K	426.72	Joback Calculated Property
Cp,gas	139.31	J/mol×K	466.98	Joback Calculated Property
Cp,gas	149.00	J/mol×K	507.23	Joback Calculated Property
Cp,gas	158.20	J/mol×K	547.49	Joback Calculated Property
Cp,gas	166.90	J/mol×K	587.75	Joback Calculated Property
Cp,gas	175.12	J/mol×K	628.00	Joback Calculated Property
Cp,gas	182.84	J/mol×K	668.26	Joback Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[336.35; 473.40]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.76415e+01
Coefficient B			-5.83698e+03
Temperature range, min.			336.35
Temperature range, max.			473.40
Pvap	1.33	kPa	336.35	Calculated Property
Pvap	2.83	kPa	351.58	Calculated Property
Pvap	5.63	kPa	366.81	Calculated Property
Pvap	10.62	kPa	382.03	Calculated Property
Pvap	19.08	kPa	397.26	Calculated Property
Pvap	32.81	kPa	412.49	Calculated Property
Pvap	54.31	kPa	427.72	Calculated Property
Pvap	86.82	kPa	442.94	Calculated Property
Pvap	134.53	kPa	458.17	Calculated Property
Pvap	202.67	kPa	473.40	Calculated Property

Similar Compounds

Find more compounds similar to Dihydro-3-(2H)-thiophenone.

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
• The Yaws Handbook of Vapor Pressure

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