Chemical Properties of 1-Butyne, 3,3-dimethyl- (CAS 917-92-0)

InChI

InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3

InChI Key

PPWNCLVNXGCGAF-UHFFFAOYSA-N

Formula

C6H10

SMILES

C#CC(C)(C)C

Molecular Weight¹

82.14

CAS

917-92-0

Other Names

• (CH3)3CC«equiv»CH
• 3,3,3-Trimethylpropyne
• 3,3-Dimethyl-1-Butyne
• 3,3-Dimethylbutyne
• 3,3-Dimethylbutyne-1
• t-Butylacetylene
• tert-Butylacetylene

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔcH°liquid	[-3868.70; -3868.10]	kJ/mol
ΔcH°liquid	-3868.10 ± 1.30	kJ/mol	NIST
ΔcH°liquid	-3868.70 ± 2.40	kJ/mol	NIST
ΔfH°gas	[106.10; 107.00]	kJ/mol
ΔfH°gas	106.10	kJ/mol	NIST
ΔfH°gas	107.00 ± 1.30	kJ/mol	NIST
ΔfH°gas	106.70	kJ/mol	NIST
ΔfH°liquid	[77.80; 78.50]	kJ/mol
ΔfH°liquid	77.90 ± 1.50	kJ/mol	NIST
ΔfH°liquid	77.80 ± 1.30	kJ/mol	NIST
ΔfH°liquid	78.50 ± 2.40	kJ/mol	NIST
ΔfusH°	6.86	kJ/mol	Joback Calculated Property
ΔvapH°	[28.20; 29.20]	kJ/mol
ΔvapH°	28.20	kJ/mol	NIST
ΔvapH°	29.20	kJ/mol	NIST
IE	[9.80; 10.67]	eV
IE	9.86	eV	NIST
IE	9.80 ± 0.05	eV	NIST
IE	9.92 ± 0.02	eV	NIST
IE	9.92 ± 0.01	eV	NIST
IE	10.67 ± 0.02	eV	NIST
IE	10.31 ± 0.04	eV	NIST
IE	10.21	eV	NIST
logPoct/wat	1.666		Crippen Calculated Property
McVol	86.800	ml/mol	McGowan Calculated Property
Inp	[467.00; 509.00]
Inp	467.00		NIST
Inp	509.00		NIST
Inp	498.00		NIST
Tboil	[37.74; 346.87]	K
Tboil	310.50 ± 0.50	K	NIST
Tboil	310.90	K	NIST
Tboil	310.50 ± 0.10	K	NIST
Tboil	310.40 ± 2.00	K	NIST
Tboil	311.15 ± 2.00	K	NIST
Tboil	310.15 ± 2.00	K	NIST
Tboil	310.84 ± 0.30	K	NIST
Tboil	346.87 ± 0.30	K	NIST
Tboil	312.15 ± 1.50	K	NIST
Tboil	312.65 ± 2.00	K	NIST
Tboil	310.90 ± 0.50	K	NIST
Tboil	310.95 ± 0.50	K	NIST
Tboil	310.65 ± 1.50	K	NIST
Tboil	311.00 ± 3.00	K	NIST
Tboil	310.85 ± 1.50	K	NIST
Tboil	310.95 ± 0.50	K	NIST
Tboil	310.95 ± 0.50	K	NIST
Tboil	Outlier 37.74 ± 0.30	K	NIST
Tfus	[192.00; 194.94]	K
Tfus	194.94 ± 0.30	K	NIST
Tfus	192.00 ± 1.50	K	NIST
Tfus	192.00 ± 1.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[138.60; 193.60]	J/mol×K	[323.57; 511.22]
Cp,gas	138.60	J/mol×K	323.57	Joback Calculated Property
Cp,gas	149.19	J/mol×K	354.85	Joback Calculated Property
Cp,gas	159.18	J/mol×K	386.12	Joback Calculated Property
Cp,gas	168.58	J/mol×K	417.40	Joback Calculated Property
Cp,gas	177.44	J/mol×K	448.67	Joback Calculated Property
Cp,gas	185.77	J/mol×K	479.95	Joback Calculated Property
Cp,gas	193.60	J/mol×K	511.22	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[224.87; 332.80]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.35019e+01
Coefficient B			-2.32506e+03
Coefficient C			-4.89240e+01
Temperature range, min.			224.87
Temperature range, max.			332.80
Pvap	1.33	kPa	224.87	Calculated Property
Pvap	3.10	kPa	236.86	Calculated Property
Pvap	6.50	kPa	248.85	Calculated Property
Pvap	12.56	kPa	260.85	Calculated Property
Pvap	22.61	kPa	272.84	Calculated Property
Pvap	38.32	kPa	284.83	Calculated Property
Pvap	61.73	kPa	296.82	Calculated Property
Pvap	95.17	kPa	308.82	Calculated Property
Pvap	141.21	kPa	320.81	Calculated Property
Pvap	202.65	kPa	332.80	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butyne, 3,3-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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.