Chemical Properties of 1,5-Hexadien-3-yne (CAS 821-08-9)

InChI

InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2

InChI Key

AUBDSFLQOBEOPX-UHFFFAOYSA-N

Formula

C6H6

SMILES

C=CC#CC=C

Molecular Weight¹

78.11

CAS

821-08-9

Other Names

• 1,5-Hexadiene-3-yne
• CH2=CHC«equiv»CCH=CH2
• CH2=CHC«equiv»CCH=CH2
• Divinylacetylene

• 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°	378.12	kJ/mol	Joback Calculated Property
ΔfH°gas	355.99	kJ/mol	Joback Calculated Property
ΔfusH°	11.86	kJ/mol	Joback Calculated Property
ΔvapH°	29.76	kJ/mol	Joback Calculated Property
IE	[8.50; 10.50]	eV
IE	8.50 ± 0.02	eV	NIST
IE	8.50 ± 0.02	eV	NIST
IE	10.50	eV	NIST
log10WS	-1.84		Crippen Calculated Property
logPoct/wat	1.362		Crippen Calculated Property
McVol	78.200	ml/mol	McGowan Calculated Property
Pc	4162.33	kPa	Joback Calculated Property
Inp	[679.00; 679.00]
Inp	679.00		NIST
Inp	679.00		NIST
Tboil	357.90 ± 1.50	K	NIST
Tc	536.61	K	Joback Calculated Property
Tfus	259.96	K	Joback Calculated Property
Vc	0.295	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.63; 152.71]	J/mol×K	[339.04; 536.61]
Cp,gas	112.63	J/mol×K	339.04	Joback Calculated Property
Cp,gas	120.20	J/mol×K	371.97	Joback Calculated Property
Cp,gas	127.39	J/mol×K	404.90	Joback Calculated Property
Cp,gas	134.22	J/mol×K	437.82	Joback Calculated Property
Cp,gas	140.71	J/mol×K	470.75	Joback Calculated Property
Cp,gas	146.86	J/mol×K	503.68	Joback Calculated Property
Cp,gas	152.71	J/mol×K	536.61	Joback Calculated Property
ΔvapH	40.40	kJ/mol	290.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.15; 202.64]	kPa	[223.00; 410.87]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			8.17183e+00
Coefficient B			-7.50409e+02
Coefficient C			-1.48526e+02
Temperature range, min.			223.00
Temperature range, max.			410.87
Pvap	0.15	kPa	223.00	Calculated Property
Pvap	1.35	kPa	243.87	Calculated Property
Pvap	5.56	kPa	264.75	Calculated Property
Pvap	14.85	kPa	285.62	Calculated Property
Pvap	30.62	kPa	306.50	Calculated Property
Pvap	53.30	kPa	327.37	Calculated Property
Pvap	82.64	kPa	348.25	Calculated Property
Pvap	117.93	kPa	369.12	Calculated Property
Pvap	158.25	kPa	390.00	Calculated Property
Pvap	202.64	kPa	410.87	Calculated Property

Similar Compounds

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

Sources

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

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