Chemical Properties of 3-(allylthio)propanol

InChI

InChI=1S/C6H12OS/c1-2-5-8-6-3-4-7/h2,7H,1,3-6H2

InChI Key

HTKIDHNLOHZPEP-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

C=CCSCCCO

Molecular Weight¹

132.22

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-178.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.23	kJ/mol	Joback Calculated Property
ΔvapH°	76.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-0.37		Relay (1.0) Calculated Property
logPoct/wat	1.288		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Inp	[1036.00; 1052.00]
Inp	1052.00		NIST
Inp	1036.00		NIST
Inp	1052.00		NIST
I	[1745.00; 1745.00]
I	1745.00		NIST
I	1745.00		NIST
Tboil	495.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[237.27; 287.71]	J/mol×K	[494.52; 678.56]
Cp,gas	237.27	J/mol×K	494.52	Joback Calculated Property
Cp,gas	246.68	J/mol×K	525.19	Joback Calculated Property
Cp,gas	255.68	J/mol×K	555.87	Joback Calculated Property
Cp,gas	264.27	J/mol×K	586.54	Joback Calculated Property
Cp,gas	272.46	J/mol×K	617.22	Joback Calculated Property
Cp,gas	280.27	J/mol×K	647.89	Joback Calculated Property
Cp,gas	287.71	J/mol×K	678.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-(allylthio)propanol.

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
• 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.
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