Chemical Properties of 1,3-Hexadien-5-yne (CAS 10420-90-3)

InChI

InChI=1S/C6H6/c1-3-5-6-4-2/h1,4-6H,2H2

InChI Key

OGWJYLKDZYZYBA-UHFFFAOYSA-N

Formula

C6H6

SMILES

C#CC=CC=C

Molecular Weight¹

78.11

CAS

10420-90-3

Other Names

• Butadienylacetylene
• HC«equiv»CCH=CHCH=CH2
• HC«equiv»CCH=CHCH=CH2

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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
ΔfG°	390.77	kJ/mol	Joback Calculated Property
ΔfH°gas	367.38	kJ/mol	Joback Calculated Property
ΔfusH°	13.19	kJ/mol	Joback Calculated Property
ΔvapH°	28.10	kJ/mol	Joback Calculated Property
IE	[9.20; 9.50]	eV
IE	9.20	eV	NIST
IE	9.50	eV	NIST
log10WS	-1.84		Crippen Calculated Property
logPoct/wat	1.362		Crippen Calculated Property
McVol	78.200	ml/mol	McGowan Calculated Property
Pc	4151.61	kPa	Joback Calculated Property
Inp	670.00		NIST
Tboil	358.00 ± 2.00	K	NIST
Tc	516.95	K	Joback Calculated Property
Tfus	197.51	K	Joback Calculated Property
Vc	0.294	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.82; 153.64]	J/mol×K	[327.64; 516.95]
Cp,gas	112.82	J/mol×K	327.64	Joback Calculated Property
Cp,gas	120.78	J/mol×K	359.19	Joback Calculated Property
Cp,gas	128.24	J/mol×K	390.74	Joback Calculated Property
Cp,gas	135.23	J/mol×K	422.30	Joback Calculated Property
Cp,gas	141.78	J/mol×K	453.85	Joback Calculated Property
Cp,gas	147.90	J/mol×K	485.40	Joback Calculated Property
Cp,gas	153.64	J/mol×K	516.95	Joback Calculated Property
ΔvapH	44.00	kJ/mol	263.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.17; 202.63]	kPa	[233.00; 383.85]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.31124e+01
Coefficient B			-2.47150e+03
Coefficient C			-6.70330e+01
Temperature range, min.			233.00
Temperature range, max.			383.85
Pvap	0.17	kPa	233.00	Calculated Property
Pvap	0.66	kPa	249.76	Calculated Property
Pvap	2.06	kPa	266.52	Calculated Property
Pvap	5.38	kPa	283.28	Calculated Property
Pvap	12.25	kPa	300.04	Calculated Property
Pvap	24.96	kPa	316.81	Calculated Property
Pvap	46.51	kPa	333.57	Calculated Property
Pvap	80.50	kPa	350.33	Calculated Property
Pvap	131.06	kPa	367.09	Calculated Property
Pvap	202.63	kPa	383.85	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Hexadien-5-yne.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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