Chemical Properties of 1H-pyrrolo[2,1-c]-1,4-thiazine

InChI

InChI=1S/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2

InChI Key

LMFZCLWJOUSWGP-UHFFFAOYSA-N

Formula

C7H7NS

SMILES

C1=Cn2cccc2CS1

Molecular Weight¹

137.20

• 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.
• 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	0.3047		Relay (1.0) Calculated Property
ΔfG°	245.12	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	225.85	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	65.67	kJ/mol	Relay (1.0) Calculated Property
IE	7.13	eV	Relay (1.0) Calculated Property
log10WS	-1.70		Relay (1.0) Calculated Property
logPoct/wat	2.163		Crippen Calculated Property
McVol	101.200	ml/mol	McGowan Calculated Property
Pc	4766.12	kPa	Relay (1.0-beta) Calculated Property
Inp	1226.00		NIST
I	[1977.00; 1977.00]
I	1977.00		NIST
I	1977.00		NIST
Tboil	525.07	K	Relay (1.0) Calculated Property
Tc	768.15	K	Relay (1.0) Calculated Property
Tfus	309.91	K	Relay (1.0) Calculated Property
Vc	0.365	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1H-pyrrolo[2,1-c]-1,4-thiazine.

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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