Chemical Properties of 3-((1,1-Dimethylethyl)-thio)-1-propene (CAS 37850-75-2)

InChI

InChI=1S/C7H14S/c1-5-6-8-7(2,3)4/h5H,1,6H2,2-4H3

InChI Key

XIBMCVKDUXKQRS-UHFFFAOYSA-N

Formula

C7H14S

SMILES

C=CCSC(C)(C)C

Molecular Weight¹

130.25

CAS

37850-75-2

Other Names

• Allyl tert-butyl sulphide
• Allyl sec-butyl sulfide
• 5,5-Dimethyl-4-thia-1-hexene

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.2014		Relay (1.0) Calculated Property
ΔcH°liquid	-5266.60 ± 2.50	kJ/mol	NIST
ΔfG°	131.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-46.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-90.70 ± 1.60	kJ/mol	NIST
ΔfusH°	9.32	kJ/mol	Joback Calculated Property
ΔvapH°	[44.00; 44.80]	kJ/mol
ΔvapH°	44.80	kJ/mol	NIST
ΔvapH°	44.00 ± 1.00	kJ/mol	NIST
ΔvapH°	44.70	kJ/mol	NIST
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-2.26		Relay (1.0) Calculated Property
logPoct/wat	2.704		Crippen Calculated Property
McVol	121.540	ml/mol	McGowan Calculated Property
Pc	3045.68	kPa	Joback Calculated Property
Inp	[855.70; 877.00]
Inp	877.00		NIST
Inp	877.00		NIST
Inp	855.70		NIST
Inp	877.00		NIST
Tboil	409.40	K	Relay (1.0) Calculated Property
Tc	589.30	K	Relay (1.0) Calculated Property
Tfus	175.74	K	Relay (1.0) Calculated Property
Vc	0.414	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.08; 302.53]	J/mol×K	[421.79; 626.22]
Cp,gas	232.08	J/mol×K	421.79	Joback Calculated Property
Cp,gas	245.62	J/mol×K	455.86	Joback Calculated Property
Cp,gas	258.40	J/mol×K	489.93	Joback Calculated Property
Cp,gas	270.45	J/mol×K	524.01	Joback Calculated Property
Cp,gas	281.80	J/mol×K	558.08	Joback Calculated Property
Cp,gas	292.48	J/mol×K	592.15	Joback Calculated Property
Cp,gas	302.53	J/mol×K	626.22	Joback Calculated Property
ΔvapH	[41.90; 43.10]	kJ/mol	[329.00; 329.00]
ΔvapH	41.90	kJ/mol	329.00	NIST
ΔvapH	43.10	kJ/mol	329.00	NIST

Similar Compounds

Find more compounds similar to 3-((1,1-Dimethylethyl)-thio)-1-propene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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