Chemical Properties of Thiophene, 2-pentyl- (CAS 4861-58-9)

InChI

InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

InChI Key

NOYVOSGVFSEKPR-UHFFFAOYSA-N

Formula

C9H14S

SMILES

CCCCCc1cccs1

Molecular Weight¹

154.27

CAS

4861-58-9

Other Names

• 1-methylbutylthiophene
• 2-Pentylthiophene
• 2-n-Amylthiophene
• 2-n-Pentylthiophene

• ω : Acentric Factor.
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.4049		Relay (1.0) Calculated Property
ΔvapH°	52.00 ± 1.20	kJ/mol	NIST
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-4.07		Relay (1.0) Calculated Property
logPoct/wat	3.481		Crippen Calculated Property
McVol	134.560	ml/mol	McGowan Calculated Property
Pc	2699.26	kPa	Relay (1.0-beta) Calculated Property
Inp	[1141.00; 1176.00]
Inp	1164.00		NIST
Inp	1164.00		NIST
Inp	1176.00		NIST
Inp	1170.00		NIST
Inp	1165.00		NIST
Inp	1165.00		NIST
Inp	1170.00		NIST
Inp	1169.00		NIST
Inp	1143.00		NIST
Inp	1170.00		NIST
Inp	1164.00		NIST
Inp	1141.00		NIST
Inp	1142.00		NIST
Inp	1141.00		NIST
Inp	1142.00		NIST
Inp	1153.00		NIST
Inp	1151.00		NIST
Inp	1153.00		NIST
I	[1437.00; 1462.00]
I	1438.00		NIST
I	1438.00		NIST
I	1452.00		NIST
I	1437.00		NIST
I	1440.00		NIST
I	1460.00		NIST
I	1462.00		NIST
I	1456.00		NIST
I	1462.00		NIST
Tboil	474.80	K	Relay (1.0) Calculated Property
Tc	674.34	K	Relay (1.0) Calculated Property
Tfus	213.80	K	Relay (1.0) Calculated Property
Vc	0.511	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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
Pvap	[1.33; 202.66]	kPa	[357.72; 504.52]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50163e+01
Coefficient B			-4.17668e+03
Coefficient C			-7.41450e+01
Temperature range, min.			357.72
Temperature range, max.			504.52
Pvap	1.33	kPa	357.72	Calculated Property
Pvap	2.97	kPa	374.03	Calculated Property
Pvap	6.09	kPa	390.34	Calculated Property
Pvap	11.65	kPa	406.65	Calculated Property
Pvap	20.96	kPa	422.96	Calculated Property
Pvap	35.78	kPa	439.28	Calculated Property
Pvap	58.36	kPa	455.59	Calculated Property
Pvap	91.43	kPa	471.90	Calculated Property
Pvap	138.27	kPa	488.21	Calculated Property
Pvap	202.66	kPa	504.52	Calculated Property

Similar Compounds

Find more compounds similar to Thiophene, 2-pentyl-.

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
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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