Chemical Properties of 4-methyl-2-thiaadamantane

InChI

InChI=1S/C10H16S/c1-6-8-2-7-3-9(5-8)11-10(6)4-7/h6-10H,2-5H2,1H3

InChI Key

ZBBUECPKKSCLQX-UHFFFAOYSA-N

Formula

C10H16S

SMILES

CC1C2CC3CC(C2)SC1C3

Molecular Weight¹

168.30

• 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).
• 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
ΔfH°gas	-114.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.76	kJ/mol	Joback Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
logPoct/wat	2.926		Crippen Calculated Property
McVol	135.530	ml/mol	McGowan Calculated Property
Inp	[1493.00; 1531.00]
Inp	1493.00		NIST
Inp	1505.00		NIST
Inp	1517.00		NIST
Inp	1505.00		NIST
Inp	1518.00		NIST
Inp	1531.00		NIST
Inp	1493.00		NIST
Inp	1531.00		NIST
Tfus	466.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[326.38; 431.53]	J/mol×K	[491.38; 719.22]
Cp,gas	326.38	J/mol×K	491.38	Joback Calculated Property
Cp,gas	347.30	J/mol×K	529.35	Joback Calculated Property
Cp,gas	366.72	J/mol×K	567.33	Joback Calculated Property
Cp,gas	384.75	J/mol×K	605.30	Joback Calculated Property
Cp,gas	401.48	J/mol×K	643.27	Joback Calculated Property
Cp,gas	417.04	J/mol×K	681.24	Joback Calculated Property
Cp,gas	431.53	J/mol×K	719.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-methyl-2-thiaadamantane.

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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