Chemical Properties of 1,3-Hexadiyne (CAS 4447-21-6)

InChI

InChI=1S/C6H6/c1-3-5-6-4-2/h1H,4H2,2H3

InChI Key

AKOJBFZCIRFXBA-UHFFFAOYSA-N

Formula

C6H6

SMILES

C#CC#CCC

Molecular Weight¹

78.11

CAS

4447-21-6

• ω : Acentric Factor.
• 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).
• 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_boilr : Boiling point at reduced pressure (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	0.1004		Relay (1.0) Calculated Property
ΔfG°	425.51	kJ/mol	Joback Calculated Property
ΔfH°gas	429.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.39	kJ/mol	Joback Calculated Property
ΔvapH°	34.52	kJ/mol	Relay (1.0) Calculated Property
IE	[9.25; 9.41]	eV
IE	9.41	eV	NIST
IE	9.25	eV	NIST
log10WS	-1.06		Relay (1.0) Calculated Property
logPoct/wat	1.033		Crippen Calculated Property
McVol	78.200	ml/mol	McGowan Calculated Property
Pc	4528.58	kPa	Joback Calculated Property
Inp	688.00		NIST
Tboil	358.40	K	Relay (1.0) Calculated Property
Tc	498.27	K	Relay (1.0) Calculated Property
Tfus	188.52	K	Relay (1.0) Calculated Property
Vc	0.282	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[300.20; 332.20]	K	[2.40; 26.70]
Tboilr	300.20	K	2.40	NIST
Tboilr	332.20	K	26.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[104.68; 210.07]	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			2.87710e+01
Coefficient B			3.30120e-01
Coefficient C			-2.06390e-04
Coefficient D			5.75700e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	104.68	J/mol×K	273.00	Calculated Property
Cp,gas	122.28	J/mol×K	353.78	Calculated Property
Cp,gas	137.98	J/mol×K	434.56	Calculated Property
Cp,gas	151.96	J/mol×K	515.33	Calculated Property
Cp,gas	164.41	J/mol×K	596.11	Calculated Property
Cp,gas	175.52	J/mol×K	676.89	Calculated Property
Cp,gas	185.45	J/mol×K	757.67	Calculated Property
Cp,gas	194.40	J/mol×K	838.44	Calculated Property
Cp,gas	202.55	J/mol×K	919.22	Calculated Property
Cp,gas	210.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[277.33; 384.20]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63560e+01
Coefficient B			-3.77529e+03
Coefficient C			-4.23740e+01
Temperature range, min.			277.33
Temperature range, max.			384.20
Pvap	1.33	kPa	277.33	Calculated Property
Pvap	2.89	kPa	289.20	Calculated Property
Pvap	5.83	kPa	301.08	Calculated Property
Pvap	11.06	kPa	312.95	Calculated Property
Pvap	19.88	kPa	324.83	Calculated Property
Pvap	34.10	kPa	336.70	Calculated Property
Pvap	56.07	kPa	348.58	Calculated Property
Pvap	88.85	kPa	360.45	Calculated Property
Pvap	136.19	kPa	372.33	Calculated Property
Pvap	202.66	kPa	384.20	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Hexadiyne.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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