Chemical Properties of Thiomorpholine (CAS 123-90-0)

InChI

InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2

InChI Key

BRNULMACUQOKMR-UHFFFAOYSA-N

Formula

C4H9NS

SMILES

C1CSCCN1

Molecular Weight¹

103.19

CAS

123-90-0

Other Names

• 1,4-Thiazine, tetrahydro-
• 1,4-thiazan
• 1,4-thiazane
• 1-thia-4-azacyclohexane
• Parathiazan
• parathiazine
• tetrahydro-1,4-thiazine
• thiamorpholine
• thiazolidinane

• ω : Acentric Factor.
• 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).
• 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_boilr : Boiling point at reduced pressure (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	0.2794		Relay (1.0) Calculated Property
ΔfH°gas	9.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.00	kJ/mol	Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational Study
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	0.89		Relay (1.0) Calculated Property
logPoct/wat	0.323		Crippen Calculated Property
McVol	82.690	ml/mol	McGowan Calculated Property
Pc	5527.84	kPa	Joback Calculated Property
Inp	[973.00; 973.00]
Inp	973.00		NIST
Inp	973.00		NIST
Tboil	442.20	K	NIST
Tc	702.16	K	Relay (1.0) Calculated Property
Tfus	311.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions, 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[383.20; 447.20]	K	[13.30; 99.50]
Tboilr	383.20	K	13.30	NIST
Tboilr	447.20	K	99.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[91.60; 261.66]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.35500e+01
Coefficient B			5.33410e-01
Coefficient C			-2.88300e-04
Coefficient D			5.01000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	91.60	J/mol×K	273.00	Calculated Property
Cp,gas	121.29	J/mol×K	353.78	Calculated Property
Cp,gas	147.92	J/mol×K	434.56	Calculated Property
Cp,gas	171.63	J/mol×K	515.33	Calculated Property
Cp,gas	192.59	J/mol×K	596.11	Calculated Property
Cp,gas	210.95	J/mol×K	676.89	Calculated Property
Cp,gas	226.89	J/mol×K	757.67	Calculated Property
Cp,gas	240.54	J/mol×K	838.44	Calculated Property
Cp,gas	252.08	J/mol×K	919.22	Calculated Property
Cp,gas	261.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Thiomorpholine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational Study
• Joback Method
• McGowan Method
• NIST Webbook

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