Chemical Properties of 2-Hexyne, 5-methyl- (CAS 53566-37-3)

InChI

InChI=1S/C7H12/c1-4-5-6-7(2)3/h7H,6H2,1-3H3

InChI Key

SVGAHRUSRQTQES-UHFFFAOYSA-N

Formula

C7H12

SMILES

CC#CCC(C)C

Molecular Weight¹

96.17

CAS

53566-37-3

Other Names

• 1-Methyl-2-isobutylacetylene
• 5-Methyl-2-hexyne
• METHYLISOBUTYLACETYLENE
• Methyl isobutylacetylene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	13.48	kJ/mol	Joback Calculated Property
ΔvapH°	36.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.32 ± 0.01	eV	NIST
logPoct/wat	2.056		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Inp	[701.00; 701.00]
Inp	701.00		NIST
Inp	701.00		NIST
Tboil	[375.00; 376.00]	K
Tboil	375.00	K	NIST
Tboil	375.61 ± 0.30	K	NIST
Tboil	375.29 ± 0.30	K	NIST
Tboil	376.00 ± 6.00	K	NIST
Tfus	185.37	K	Relay (1.0) Calculated Property
Ttriple	180.54 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[171.85; 231.49]	J/mol×K	[368.12; 561.09]
Cp,gas	171.85	J/mol×K	368.12	Joback Calculated Property
Cp,gas	182.83	J/mol×K	400.28	Joback Calculated Property
Cp,gas	193.38	J/mol×K	432.44	Joback Calculated Property
Cp,gas	203.51	J/mol×K	464.60	Joback Calculated Property
Cp,gas	213.23	J/mol×K	496.76	Joback Calculated Property
Cp,gas	222.56	J/mol×K	528.92	Joback Calculated Property
Cp,gas	231.49	J/mol×K	561.09	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[273.42; 401.65]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.37983e+01
Coefficient B			-2.92657e+03
Coefficient C			-5.68120e+01
Temperature range, min.			273.42
Temperature range, max.			401.65
Pvap	1.33	kPa	273.42	Calculated Property
Pvap	3.07	kPa	287.67	Calculated Property
Pvap	6.41	kPa	301.92	Calculated Property
Pvap	12.36	kPa	316.16	Calculated Property
Pvap	22.24	kPa	330.41	Calculated Property
Pvap	37.76	kPa	344.66	Calculated Property
Pvap	60.99	kPa	358.91	Calculated Property
Pvap	94.36	kPa	373.15	Calculated Property
Pvap	140.58	kPa	387.40	Calculated Property
Pvap	202.66	kPa	401.65	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexyne, 5-methyl-.

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
• 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.
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