Chemical Properties of 3-Methyl-2-butene-1-thiol (CAS 5287-45-6)

InChI

InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

InChI Key

GYDPOKGOQFTYGW-UHFFFAOYSA-N

Formula

C5H10S

SMILES

CC(C)=CCS

Molecular Weight¹

102.20

CAS

5287-45-6

Other Names

• 3-Methyl-2-buten-1-thiol
• 3-Methyl-2-butenethiol
• 3-Methyl-but-2-ene-1-thiol
• Prenyl mercaptan
• Prenylthiol
• 3-methyl-2-butene-1-thiol (isopentenylmercaptan)
• 2-Butene-1-thiol, 3-methyl-
• 3-methylsulfanylhexyl acetate

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical 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	0.2948		Relay (1.0) Calculated Property
ΔfG°	92.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-20.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.64	kJ/mol	Joback Calculated Property
ΔvapH°	44.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
logPoct/wat	1.882		Crippen Calculated Property
McVol	93.360	ml/mol	McGowan Calculated Property
Pc	4021.02	kPa	Joback Calculated Property
Inp	[804.00; 833.00]
Inp	808.00		NIST
Inp	818.00		NIST
Inp	Outlier 833.00		NIST
Inp	821.00		NIST
Inp	804.00		NIST
Inp	807.00		NIST
Inp	823.00		NIST
Inp	807.00		NIST
Inp	808.00		NIST
Inp	808.00		NIST
Inp	807.00		NIST
Inp	807.00		NIST
Inp	810.00		NIST
Inp	804.00		NIST
Inp	808.00		NIST
I	[1087.00; 1122.00]
I	1112.00		NIST
I	1100.00		NIST
I	1098.00		NIST
I	1111.00		NIST
I	1122.00		NIST
I	Outlier 1087.00		NIST
I	1098.00		NIST
I	1112.00		NIST
I	1112.00		NIST
I	1112.00		NIST
I	1112.00		NIST
I	1111.00		NIST
Tboil	404.77	K	Relay (1.0) Calculated Property
Tc	585.91	K	Relay (1.0) Calculated Property
Tfus	159.55	K	Relay (1.0) Calculated Property
Vc	0.327	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[153.68; 205.76]	J/mol×K	[380.90; 585.47]
Cp,gas	153.68	J/mol×K	380.90	Joback Calculated Property
Cp,gas	163.60	J/mol×K	415.00	Joback Calculated Property
Cp,gas	173.00	J/mol×K	449.09	Joback Calculated Property
Cp,gas	181.89	J/mol×K	483.19	Joback Calculated Property
Cp,gas	190.30	J/mol×K	517.28	Joback Calculated Property
Cp,gas	198.25	J/mol×K	551.38	Joback Calculated Property
Cp,gas	205.76	J/mol×K	585.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methyl-2-butene-1-thiol.

Sources

• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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