Chemical Properties of 2-[(methylthio)methyl]-3-(2-furyl)acrolein (cis- or trans-)

InChI

InChI=1S/C9H10O2S/c1-12-7-8(6-10)5-9-3-2-4-11-9/h2-6H,7H2,1H3/b8-5-

InChI Key

UZAOTKQAYJZKLG-YVMONPNESA-N

Formula

C9H10O2S

SMILES

CSCC(C=O)=Cc1ccco1

Molecular Weight¹

182.24

Other Names

• 2-[(methylthio)methyl]-3-(2-furyl)acrolein

• ω : Acentric Factor.
• 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_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4316		Relay (1.0) Calculated Property
ΔfH°gas	-118.49	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	67.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
log10WS	-1.40		Relay (1.0) Calculated Property
logPoct/wat	2.225		Crippen Calculated Property
McVol	137.700	ml/mol	McGowan Calculated Property
Pc	3716.40	kPa	Relay (1.0-beta) Calculated Property
Inp	[1456.00; 1468.00]
Inp	1456.00		NIST
Inp	1468.00		NIST
Inp	1456.00		NIST
Tboil	555.52	K	Relay (1.0) Calculated Property
Tc	767.35	K	Relay (1.0) Calculated Property
Tfus	282.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.

Similar Compounds

Find more compounds similar to 2-[(methylthio)methyl]-3-(2-furyl)acrolein (cis- or trans-).

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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