Chemical Properties of Ethanol, 2-(ethylthio)- (CAS 110-77-0)

InChI

InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3

InChI Key

LNRIEBFNWGMXKP-UHFFFAOYSA-N

Formula

C4H10OS

SMILES

CCSCCO

Molecular Weight¹

106.19

CAS

110-77-0

Other Names

• 2-(Ethylthio)ethanol
• 2-Hydroxyethyl ethyl sulfide
• Ethyl 2-hydroxyethyl sulfide
• Ethyl 2-hydroxyethyl thioether
• Ethyl thioethanol
• Ethyl «beta»-hydroxyethyl sulfide
• NSC 57105
• «beta»-Ethylthioethanol
• «beta»-Hydroxydiethyl sulfide
• «beta»-ethylmerkaptoethanol

• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-257.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.33	kJ/mol	Joback Calculated Property
ΔvapH°	62.35	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	0.20		Relay (1.0) Calculated Property
logPoct/wat	0.732		Crippen Calculated Property
McVol	89.440	ml/mol	McGowan Calculated Property
Pc	4486.22	kPa	Joback Calculated Property
Tboil	[454.50; 457.20]	K
Tboil	455.20	K	NIST
Tboil	457.20	K	NIST
Tboil	454.50 ± 1.50	K	NIST
Tc	695.69	K	Relay (1.0) Calculated Property
Tfus	173.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[123.34; 270.95]	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			2.41430e+01
Coefficient B			4.12210e-01
Coefficient C			-1.84000e-04
Coefficient D			1.86000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	123.34	J/mol×K	273.00	Calculated Property
Cp,gas	147.77	J/mol×K	353.78	Calculated Property
Cp,gas	170.05	J/mol×K	434.56	Calculated Property
Cp,gas	190.25	J/mol×K	515.33	Calculated Property
Cp,gas	208.42	J/mol×K	596.11	Calculated Property
Cp,gas	224.63	J/mol×K	676.89	Calculated Property
Cp,gas	238.92	J/mol×K	757.67	Calculated Property
Cp,gas	251.37	J/mol×K	838.44	Calculated Property
Cp,gas	262.03	J/mol×K	919.22	Calculated Property
Cp,gas	270.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanol, 2-(ethylthio)-.

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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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