Chemical Properties of 1,3-Pentadiyne (CAS 4911-55-1)

InChI

InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3

InChI Key

VNMDYSSJFJFEQI-UHFFFAOYSA-N

Formula

C5H4

SMILES

C#CC#CC

Molecular Weight¹

64.09

CAS

4911-55-1

• 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).
• 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	0.1055		Relay (1.0) Calculated Property
ΔfG°	417.09	kJ/mol	Joback Calculated Property
ΔfH°gas	442.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.80	kJ/mol	Joback Calculated Property
ΔvapH°	32.90	kJ/mol	Relay (1.0) Calculated Property
IE	[9.40; 9.51]	eV
IE	9.50 ± 0.02	eV	NIST
IE	9.40	eV	NIST
IE	9.51	eV	NIST
IE	9.51	eV	NIST
IE	9.50 ± 0.10	eV	NIST
log10WS	-0.63		Relay (1.0) Calculated Property
logPoct/wat	0.643		Crippen Calculated Property
McVol	64.110	ml/mol	McGowan Calculated Property
Pc	5175.72	kPa	Joback Calculated Property
Tboil	[328.00; 328.70]	K
Tboil	328.70	K	NIST
Tboil	328.00 ± 4.00	K	NIST
Tc	487.09	K	Relay (1.0) Calculated Property
Tfus	264.40	K	Relay (1.0) Calculated Property
Vc	0.243	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[83.47; 158.48]	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			2.96800e+01
Coefficient B			2.35120e-01
Coefficient C			-1.51990e-04
Coefficient D			4.56700e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	83.47	J/mol×K	273.00	Calculated Property
Cp,gas	95.86	J/mol×K	353.78	Calculated Property
Cp,gas	106.90	J/mol×K	434.56	Calculated Property
Cp,gas	116.73	J/mol×K	515.33	Calculated Property
Cp,gas	125.50	J/mol×K	596.11	Calculated Property
Cp,gas	133.36	J/mol×K	676.89	Calculated Property
Cp,gas	140.44	J/mol×K	757.67	Calculated Property
Cp,gas	146.89	J/mol×K	838.44	Calculated Property
Cp,gas	152.85	J/mol×K	919.22	Calculated Property
Cp,gas	158.48	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.44; 202.62]	kPa	[234.65; 347.40]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.62928e+01
Coefficient B			-3.45945e+03
Coefficient C			-3.23760e+01
Temperature range, min.			234.65
Temperature range, max.			347.40
Pvap	0.44	kPa	234.65	Calculated Property
Pvap	1.21	kPa	247.18	Calculated Property
Pvap	2.93	kPa	259.71	Calculated Property
Pvap	6.49	kPa	272.23	Calculated Property
Pvap	13.27	kPa	284.76	Calculated Property
Pvap	25.38	kPa	297.29	Calculated Property
Pvap	45.77	kPa	309.82	Calculated Property
Pvap	78.45	kPa	322.34	Calculated Property
Pvap	128.58	kPa	334.87	Calculated Property
Pvap	202.62	kPa	347.40	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Pentadiyne.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.