Chemical Properties of cis-Raphasatin (CAS 123954-93-8)

InChI

InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3-

InChI Key

RYSPJKHYSHFYEB-HYXAFXHYSA-N

Formula

C6H9NS2

SMILES

CSC=CCCN=C=S

Molecular Weight¹

159.27

CAS

123954-93-8

• 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_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	0.2980		Relay (1.0) Calculated Property
ΔfG°	242.10	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	156.27	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	65.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-2.85		Relay (1.0) Calculated Property
logPoct/wat	2.356		Crippen Calculated Property
McVol	125.180	ml/mol	McGowan Calculated Property
Pc	3448.03	kPa	Joback Calculated Property
Inp	[1419.20; 1419.20]
Inp	1419.20		NIST
Inp	1419.20		NIST
Tboil	505.00	K	Relay (1.0) Calculated Property
Tc	721.03	K	Relay (1.0) Calculated Property
Tfus	245.52	K	Relay (1.0) Calculated Property
Vc	0.410	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to cis-Raphasatin.

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

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