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

• ω : Acentric Factor.
• 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).
• 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.
• 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	0.4151		Relay (1.0) Calculated Property
ΔfG°	158.28	kJ/mol	Joback Calculated Property
ΔfH°gas	88.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.56	kJ/mol	Joback Calculated Property
ΔvapH°	55.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) 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	490.69	K	Relay (1.0) Calculated Property
Tc	720.60	K	Relay (1.0) Calculated Property
Tfus	203.62	K	Relay (1.0) Calculated Property
Vc	0.405	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[138.72; 338.90]	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			-2.33980e+01
Coefficient B			7.12200e-01
Coefficient C			-4.65000e-04
Coefficient D			1.15100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	138.72	J/mol×K	273.00	Calculated Property
Cp,gas	175.46	J/mol×K	353.78	Calculated Property
Cp,gas	207.73	J/mol×K	434.56	Calculated Property
Cp,gas	235.89	J/mol×K	515.33	Calculated Property
Cp,gas	260.30	J/mol×K	596.11	Calculated Property
Cp,gas	281.33	J/mol×K	676.89	Calculated Property
Cp,gas	299.34	J/mol×K	757.67	Calculated Property
Cp,gas	314.69	J/mol×K	838.44	Calculated Property
Cp,gas	327.76	J/mol×K	919.22	Calculated Property
Cp,gas	338.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[366.02; 516.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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.
These property values are available through the Cheméo API. A free account gives you an access key.