Chemical Properties of 3-Methyl-1-hexyne (CAS 40276-93-5)

InChI

InChI=1S/C7H12/c1-4-6-7(3)5-2/h2,7H,4,6H2,1,3H3

InChI Key

OPZULQHRFNTFFZ-UHFFFAOYSA-N

Formula

C7H12

SMILES

C#CC(C)CCC

Molecular Weight¹

96.17

CAS

40276-93-5

Other Names

• 1-Hexyne, 3-methyl-

• ω : Acentric Factor.
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_vap : Vapor 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	0.2227		Relay (1.0) Calculated Property
ΔfG°	228.69	kJ/mol	Joback Calculated Property
ΔfH°gas	111.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.34	kJ/mol	Joback Calculated Property
ΔvapH°	33.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-2.87		Relay (1.0) Calculated Property
logPoct/wat	2.056		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	3325.84	kPa	Joback Calculated Property
Inp	[634.00; 634.00]
Inp	634.00		NIST
Inp	634.00		NIST
Tboil	358.35	K	Relay (1.0) Calculated Property
Tc	525.68	K	Relay (1.0) Calculated Property
Tfus	177.49	K	Relay (1.0) Calculated Property
Vc	0.357	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[171.87; 229.49]	J/mol×K	[349.24; 528.78]
Cp,gas	171.87	J/mol×K	349.24	Joback Calculated Property
Cp,gas	182.56	J/mol×K	379.16	Joback Calculated Property
Cp,gas	192.80	J/mol×K	409.09	Joback Calculated Property
Cp,gas	202.59	J/mol×K	439.01	Joback Calculated Property
Cp,gas	211.96	J/mol×K	468.93	Joback Calculated Property
Cp,gas	220.92	J/mol×K	498.86	Joback Calculated Property
Cp,gas	229.49	J/mol×K	528.78	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[261.56; 382.71]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38410e+01
Coefficient B			-2.78779e+03
Coefficient C			-5.58750e+01
Temperature range, min.			261.56
Temperature range, max.			382.71
Pvap	1.33	kPa	261.56	Calculated Property
Pvap	3.06	kPa	275.02	Calculated Property
Pvap	6.40	kPa	288.48	Calculated Property
Pvap	12.33	kPa	301.94	Calculated Property
Pvap	22.18	kPa	315.40	Calculated Property
Pvap	37.67	kPa	328.87	Calculated Property
Pvap	60.88	kPa	342.33	Calculated Property
Pvap	94.22	kPa	355.79	Calculated Property
Pvap	140.47	kPa	369.25	Calculated Property
Pvap	202.63	kPa	382.71	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methyl-1-hexyne.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.