Chemical Properties of Phenethyl mercaptan (CAS 4410-99-5)

InChI

InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChI Key

ZMRFRBHYXOQLDK-UHFFFAOYSA-N

Formula

C8H10S

SMILES

SCCc1ccccc1

Molecular Weight¹

138.23

CAS

4410-99-5

Other Names

• 2-Phenylethanethiol
• 2-Phenylethyl mercaptan
• 2-Phenylethylthiol
• Benzeneethanethiol
• Phenylethylthiol
• «beta»-Phenylethyl mercaptan
• «beta»-Phenylethyl mercaptan

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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.
• 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
ΔfG°	158.28	kJ/mol	Joback Calculated Property
ΔfH°gas	66.56	kJ/mol	Joback Calculated Property
ΔfusH°	14.56	kJ/mol	Joback Calculated Property
ΔvapH°	42.42	kJ/mol	Joback Calculated Property
log10WS	-2.35		Crippen Calculated Property
logPoct/wat	2.159		Crippen Calculated Property
McVol	116.170	ml/mol	McGowan Calculated Property
Pc	3950.57	kPa	Joback Calculated Property
Inp	[1147.00; 1176.00]
Inp	1147.00		NIST
Inp	1147.00		NIST
Inp	1176.00		NIST
Inp	1176.00		NIST
Tboil	471.98	K	Joback Calculated Property
Tc	707.00	K	Joback Calculated Property
Tfus	242.80	K	Joback Calculated Property
Vc	0.429	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[221.26; 288.37]	J/mol×K	[471.98; 707.00]
Cp,gas	221.26	J/mol×K	471.98	Joback Calculated Property
Cp,gas	234.52	J/mol×K	511.15	Joback Calculated Property
Cp,gas	246.90	J/mol×K	550.32	Joback Calculated Property
Cp,gas	258.43	J/mol×K	589.49	Joback Calculated Property
Cp,gas	269.16	J/mol×K	628.66	Joback Calculated Property
Cp,gas	279.13	J/mol×K	667.83	Joback Calculated Property
Cp,gas	288.37	J/mol×K	707.00	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[366.02; 516.23]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49598e+01
Coefficient B			-4.23248e+03
Coefficient C			-7.75510e+01
Temperature range, min.			366.02
Temperature range, max.			516.23
Pvap	1.33	kPa	366.02	Calculated Property
Pvap	2.97	kPa	382.71	Calculated Property
Pvap	6.11	kPa	399.40	Calculated Property
Pvap	11.68	kPa	416.09	Calculated Property
Pvap	21.01	kPa	432.78	Calculated Property
Pvap	35.86	kPa	449.47	Calculated Property
Pvap	58.47	kPa	466.16	Calculated Property
Pvap	91.56	kPa	482.85	Calculated Property
Pvap	138.37	kPa	499.54	Calculated Property
Pvap	202.67	kPa	516.23	Calculated Property

Similar Compounds

Find more compounds similar to Phenethyl mercaptan.

Sources

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

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