Chemical Properties of 1-Buten-3-yne, 2-methyl- (CAS 78-80-8)

InChI

InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3

InChI Key

BOFLDKIFLIFLJA-UHFFFAOYSA-N

Formula

C5H6

SMILES

C#CC(=C)C

Molecular Weight¹

66.10

CAS

78-80-8

Other Names

• Isopropenylacetylene
• CH2=C(CH3)C«equiv»CH
• 2-Methyl-1-buten-3-yne
• 2-Methylbut-1-en-3-yne
• Valylene
• 3-Methyl-3-buten-1-yne
• 2-Methylbutenyne
• 2-Methyl-1-butenyne
• 1-Butene-3-yne, 2-methyl-
• NSC 9296
• 3-Methyl-3-butene-1-yne

• ω : Acentric Factor.
• 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).
• 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).
• 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	0.1443		Relay (1.0) Calculated Property
ΔcH°liquid	-3056.00 ± 0.80	kJ/mol	NIST
ΔfG°	293.58	kJ/mol	Joback Calculated Property
ΔfH°gas	259.00	kJ/mol	NIST
ΔfH°liquid	231.00 ± 0.80	kJ/mol	NIST
ΔfusH°	9.09	kJ/mol	Joback Calculated Property
ΔvapH°	27.00 ± 1.00	kJ/mol	NIST
IE	[9.23; 10.10]	eV
IE	9.25 ± 0.02	eV	NIST
IE	9.23 ± 0.01	eV	NIST
IE	9.27 ± 0.02	eV	NIST
IE	10.10	eV	NIST
IE	9.30 ± 0.03	eV	NIST
log10WS	-1.30		Relay (1.0) Calculated Property
logPoct/wat	1.196		Crippen Calculated Property
McVol	68.410	ml/mol	McGowan Calculated Property
Pc	4426.72	kPa	Joback Calculated Property
Inp	[456.00; 457.00]
Inp	456.00		NIST
Inp	457.00		NIST
Inp	457.00		NIST
Inp	456.00		NIST
Inp	456.00		NIST
Tboil	[305.20; 307.00]	K
Tboil	305.30 ± 0.30	K	NIST
Tboil	305.20	K	NIST
Tboil	305.40 ± 1.50	K	NIST
Tboil	307.00 ± 5.00	K	NIST
Tc	484.09	K	Relay (1.0) Calculated Property
Tfus	238.35	K	Relay (1.0) Calculated Property
Vc	0.251	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[90.71; 190.82]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			9.44000e+00
Coefficient B			3.64820e-01
Coefficient C			-2.69330e-04
Coefficient D			8.58900e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	90.71	J/mol×K	273.00	Calculated Property
Cp,gas	108.60	J/mol×K	353.78	Calculated Property
Cp,gas	124.16	J/mol×K	434.56	Calculated Property
Cp,gas	137.67	J/mol×K	515.33	Calculated Property
Cp,gas	149.40	J/mol×K	596.11	Calculated Property
Cp,gas	159.62	J/mol×K	676.89	Calculated Property
Cp,gas	168.60	J/mol×K	757.67	Calculated Property
Cp,gas	176.61	J/mol×K	838.44	Calculated Property
Cp,gas	183.93	J/mol×K	919.22	Calculated Property
Cp,gas	190.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Buten-3-yne, 2-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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