Chemical Properties of 2-Pentyne, 4,4-dimethyl- (CAS 999-78-0)

InChI

InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3

InChI Key

FOALCTWKQSWRST-UHFFFAOYSA-N

Formula

C7H12

SMILES

CC#CC(C)(C)C

Molecular Weight¹

96.17

CAS

999-78-0

Other Names

• (tert-C4H9)C«equiv»CCH3
• 1-TERT-BUTYL-PROPYNE
• 4,4-Dimethyl-2-pentyne
• Propyne, 1-tert-butyl-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	9.59	kJ/mol	Joback Calculated Property
IE	9.28 ± 0.01	eV	NIST
logPoct/wat	2.056		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Inp	[612.00; 612.00]
Inp	612.00		NIST
Inp	612.00		NIST
Tboil	[355.65; 356.15]	K
Tboil	356.00	K	NIST
Tboil	356.15 ± 0.50	K	NIST
Tboil	355.65 ± 2.00	K	NIST
Tboil	356.10 ± 1.50	K	NIST
Tfus	190.78 ± 2.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[173.00; 237.39]	J/mol×K	[365.53; 567.37]
Cp,gas	173.00	J/mol×K	365.53	Joback Calculated Property
Cp,gas	185.27	J/mol×K	399.17	Joback Calculated Property
Cp,gas	196.89	J/mol×K	432.81	Joback Calculated Property
Cp,gas	207.89	J/mol×K	466.45	Joback Calculated Property
Cp,gas	218.29	J/mol×K	500.09	Joback Calculated Property
Cp,gas	228.11	J/mol×K	533.73	Joback Calculated Property
Cp,gas	237.39	J/mol×K	567.37	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[257.83; 381.47]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.35592e+01
Coefficient B			-2.69400e+03
Coefficient C			-5.48390e+01
Temperature range, min.			257.83
Temperature range, max.			381.47
Pvap	1.33	kPa	257.83	Calculated Property
Pvap	3.09	kPa	271.57	Calculated Property
Pvap	6.49	kPa	285.31	Calculated Property
Pvap	12.52	kPa	299.04	Calculated Property
Pvap	22.53	kPa	312.78	Calculated Property
Pvap	38.21	kPa	326.52	Calculated Property
Pvap	61.59	kPa	340.26	Calculated Property
Pvap	95.00	kPa	353.99	Calculated Property
Pvap	141.07	kPa	367.73	Calculated Property
Pvap	202.64	kPa	381.47	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentyne, 4,4-dimethyl-.

Sources

• 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

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