Chemical Properties of 2-pyrrolemethyl thioacetate

InChI

InChI=1S/C7H9NOS/c1-6(9)10-5-7-3-2-4-8-7/h2-4,8H,5H2,1H3

InChI Key

MBBCEIDZMLKQAB-UHFFFAOYSA-N

Formula

C7H9NOS

SMILES

CC(=O)SCc1ccc[nH]1

Molecular Weight¹

155.22

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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).
• 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	0.4078		Relay (1.0) Calculated Property
ΔfG°	16.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-73.24	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	70.18	kJ/mol	Relay (1.0) Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-0.84		Relay (1.0) Calculated Property
logPoct/wat	1.312		Crippen Calculated Property
McVol	117.930	ml/mol	McGowan Calculated Property
Pc	3979.55	kPa	Relay (1.0-beta) Calculated Property
I	[2293.00; 2293.00]
I	2293.00		NIST
I	2293.00		NIST
Tboil	519.55	K	Relay (1.0) Calculated Property
Tc	759.27	K	Relay (1.0) Calculated Property
Tfus	310.58	K	Relay (1.0) Calculated Property
Vc	0.408	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-pyrrolemethyl thioacetate.

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
• McGowan Method
• NIST Webbook

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