Chemical Properties of 2-Thiatricyclo[3.3.1.1(3,7)]decane (CAS 281-25-4)

InChI

InChI=1S/C9H14S/c1-6-2-8-4-7(1)5-9(3-6)10-8/h6-9H,1-5H2

InChI Key

NOBCRSKNBOQNEL-UHFFFAOYSA-N

Formula

C9H14S

SMILES

C1C2CC3CC1CC(C2)S3

Molecular Weight¹

154.27

CAS

281-25-4

Other Names

• 2-Thiaadamantane

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-6000.86 ± 0.96	kJ/mol	NIST
ΔfH°gas	-74.61	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-143.50 ± 1.10	kJ/mol	NIST
ΔfusH°	16.10	kJ/mol	Joback Calculated Property
ΔvapH°	52.73	kJ/mol	Relay (1.0) Calculated Property
IE	7.89	eV	Relay (1.0) Calculated Property
logPoct/wat	2.680		Crippen Calculated Property
McVol	121.440	ml/mol	McGowan Calculated Property
Inp	[1429.00; 1449.00]
Inp	1429.00		NIST
Inp	1439.00		NIST
Inp	1449.00		NIST
Tfus	597.00 ± 3.00	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.99; 457.63]	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			-1.33380e+02
Coefficient B			1.28981e+00
Coefficient C			-1.04330e-03
Coefficient D			3.44500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.99	J/mol×K	273.00	Calculated Property
Cp,gas	207.60	J/mol×K	353.78	Calculated Property
Cp,gas	258.37	J/mol×K	434.56	Calculated Property
Cp,gas	301.38	J/mol×K	515.33	Calculated Property
Cp,gas	337.73	J/mol×K	596.11	Calculated Property
Cp,gas	368.50	J/mol×K	676.89	Calculated Property
Cp,gas	394.79	J/mol×K	757.67	Calculated Property
Cp,gas	417.68	J/mol×K	838.44	Calculated Property
Cp,gas	438.26	J/mol×K	919.22	Calculated Property
Cp,gas	457.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Thiatricyclo[3.3.1.1(3,7)]decane.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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