Chemical Properties of Thiophene, 2-hexyl- (CAS 18794-77-9)

InChI

InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

InChI Key

QZVHYFUVMQIGGM-UHFFFAOYSA-N

Formula

C10H16S

SMILES

CCCCCCc1cccs1

Molecular Weight¹

168.30

CAS

18794-77-9

Other Names

• 2-Hexylthiophene
• 2-n-Hexylthiophene

• 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	0.4524		Relay (1.0) Calculated Property
ΔvapH°	56.40 ± 1.30	kJ/mol	NIST
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-4.61		Relay (1.0) Calculated Property
logPoct/wat	3.871		Crippen Calculated Property
McVol	148.650	ml/mol	McGowan Calculated Property
Pc	2490.61	kPa	Relay (1.0-beta) Calculated Property
Inp	[1245.00; 1280.00]
Inp	1247.00		NIST
Inp	1247.00		NIST
Inp	1274.00		NIST
Inp	1280.00		NIST
Inp	1246.00		NIST
Inp	1245.00		NIST
Inp	1245.00		NIST
Inp	1256.00		NIST
Inp	1256.00		NIST
I	[1532.00; 1564.00]
I	1532.00		NIST
I	1544.00		NIST
I	1545.00		NIST
I	1564.00		NIST
I	1564.00		NIST
Tboil	493.69	K	Relay (1.0) Calculated Property
Tc	692.47	K	Relay (1.0) Calculated Property
Tfus	225.60	K	Relay (1.0) Calculated Property
Vc	0.569	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; 202.65]	kPa	[376.72; 523.87]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54164e+01
Coefficient B			-4.47772e+03
Coefficient C			-8.07480e+01
Temperature range, min.			376.72
Temperature range, max.			523.87
Pvap	1.33	kPa	376.72	Calculated Property
Pvap	2.94	kPa	393.07	Calculated Property
Pvap	6.01	kPa	409.42	Calculated Property
Pvap	11.45	kPa	425.77	Calculated Property
Pvap	20.61	kPa	442.12	Calculated Property
Pvap	35.23	kPa	458.47	Calculated Property
Pvap	57.61	kPa	474.82	Calculated Property
Pvap	90.60	kPa	491.17	Calculated Property
Pvap	137.60	kPa	507.52	Calculated Property
Pvap	202.65	kPa	523.87	Calculated Property

Similar Compounds

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

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

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