Chemical Properties of 1-Propanethiol, 2,2-dimethyl- (CAS 1679-08-9)

InChI

InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3

InChI Key

LSUXMVNABVPWMF-UHFFFAOYSA-N

Formula

C5H12S

SMILES

CC(C)(C)CS

Molecular Weight¹

104.21

CAS

1679-08-9

Other Names

• 2,2-Dimethyl-1-propanethiol
• 2,2-dimethylpropanethiol
• Neopentyl mercaptan

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• 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
PAff	809.50	kJ/mol	NIST
BasG	778.20	kJ/mol	NIST
ΔcH°liquid	-4119.40 ± 0.75	kJ/mol	NIST
ΔfG°	23.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-128.70 ± 0.88	kJ/mol	NIST
ΔfH°liquid	-165.10 ± 0.84	kJ/mol	NIST
ΔfusH°	5.33	kJ/mol	Joback Calculated Property
ΔvapH°	[36.40; 36.80]	kJ/mol
ΔvapH°	36.40 ± 0.20	kJ/mol	NIST
ΔvapH°	36.40	kJ/mol	NIST
ΔvapH°	36.40 ± 0.10	kJ/mol	NIST
ΔvapH°	36.80	kJ/mol	NIST
log10WS	-1.75		Crippen Calculated Property
logPoct/wat	1.962		Crippen Calculated Property
McVol	97.660	ml/mol	McGowan Calculated Property
Pc	3834.03	kPa	Joback Calculated Property
Tboil	[340.00; 376.85]	K
Tboil	376.85 ± 0.20	K	NIST
Tboil	340.00 ± 10.00	K	NIST
Tboil	340.00 ± 4.00	K	NIST
Tc	576.75	K	Joback Calculated Property
Tfus	184.99	K	Joback Calculated Property
Vc	0.358	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[169.61; 230.22]	J/mol×K	[373.43; 576.75]
Cp,gas	169.61	J/mol×K	373.43	Joback Calculated Property
Cp,gas	181.27	J/mol×K	407.32	Joback Calculated Property
Cp,gas	192.27	J/mol×K	441.20	Joback Calculated Property
Cp,gas	202.63	J/mol×K	475.09	Joback Calculated Property
Cp,gas	212.39	J/mol×K	508.98	Joback Calculated Property
Cp,gas	221.58	J/mol×K	542.86	Joback Calculated Property
Cp,gas	230.22	J/mol×K	576.75	Joback Calculated Property
ΔvapH	[36.20; 42.10]	kJ/mol	[314.00; 354.00]
ΔvapH	42.10	kJ/mol	314.00	NIST
ΔvapH	36.90	kJ/mol	341.50	NIST
ΔvapH	36.20	kJ/mol	354.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[281.86; 399.64]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53764e+01
Coefficient B			-3.56030e+03
Coefficient C			-4.59090e+01
Temperature range, min.			281.86
Temperature range, max.			399.64
Pvap	1.33	kPa	281.86	Calculated Property
Pvap	2.95	kPa	294.95	Calculated Property
Pvap	6.01	kPa	308.03	Calculated Property
Pvap	11.47	kPa	321.12	Calculated Property
Pvap	20.64	kPa	334.21	Calculated Property
Pvap	35.28	kPa	347.29	Calculated Property
Pvap	57.68	kPa	360.38	Calculated Property
Pvap	90.67	kPa	373.47	Calculated Property
Pvap	137.66	kPa	386.55	Calculated Property
Pvap	202.64	kPa	399.64	Calculated Property

Similar Compounds

Find more compounds similar to 1-Propanethiol, 2,2-dimethyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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