Chemical Properties of Diphenylacetylene (CAS 501-65-5)

InChI

InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H

InChI Key

JRXXLCKWQFKACW-UHFFFAOYSA-N

Formula

C14H10

SMILES

C(#Cc1ccccc1)c1ccccc1

Molecular Weight¹

178.23

CAS

501-65-5

Other Names

• 1,1'-(1,2-Ethanediyl)bisbenzene
• 1,2-Diphenylacetylene
• 1,2-diphenylethyne
• Acetylene, diphenyl-
• Benzene, 1,1'-(1,2-ethynediyl)bis-
• Diphenylethyne
• Ethyne, diphenyl-
• NSC 5185
• Tolan
• Tolane
• biphenylacetylene

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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.
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• 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
ΔcH°solid	-7250.00 ± 1.00	kJ/mol	NIST
EA	0.32 ± 0.07	eV	NIST
ΔfG°	494.62	kJ/mol	Joback Calculated Property
ΔfH°gas	385.00 ± 2.70	kJ/mol	NIST
ΔfusH°	21.04	kJ/mol	Heat Ca...
ΔsubH°	[95.10; 95.30]	kJ/mol
ΔsubH°	95.30	kJ/mol	NIST
ΔsubH°	95.10 ± 1.10	kJ/mol	NIST
ΔvapH°	53.46	kJ/mol	Joback Calculated Property
IE	[7.90; 23.40]	eV
IE	7.94 ± 0.03	eV	NIST
IE	7.95 ± 0.08	eV	NIST
IE	7.90 ± 0.02	eV	NIST
IE	8.00 ± 0.05	eV	NIST
IE	7.91	eV	NIST
IE	Outlier 23.40 ± 0.10	eV	NIST
IE	8.85 ± 0.05	eV	NIST
log10WS	-3.89		Crippen Calculated Property
logPoct/wat	3.086		Crippen Calculated Property
McVol	152.000	ml/mol	McGowan Calculated Property
Pc	3302.95	kPa	Joback Calculated Property
Inp	[283.20; 291.70]
Inp	283.20		NIST
Inp	289.27		NIST
Inp	291.70		NIST
Inp	291.70		NIST
S°gas	452.00	J/mol×K	NIST
Tboil	573.00	K	NIST
Tc	854.17	K	Joback Calculated Property
Tfus	[330.00; 337.00]	K
Tfus	333.80 ± 4.00	K	NIST
Tfus	Outlier 337.00 ± 3.00	K	NIST
Tfus	332.20 ± 1.00	K	NIST
Tfus	332.15 ± 1.00	K	NIST
Tfus	332.15 ± 1.50	K	NIST
Tfus	333.00 ± 1.50	K	NIST
Tfus	333.00 ± 1.00	K	NIST
Tfus	332.15 ± 1.40	K	NIST
Tfus	334.75 ± 0.40	K	NIST
Tfus	330.00 ± 1.00	K	NIST
Vc	0.566	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[333.90; 415.38]	J/mol×K	[582.08; 854.17]
T(K) Ideal gas heat capacity (J/mol×K) 340 360 380 400 420 600 700 800
Cp,gas	333.90	J/mol×K	582.08	Joback Calculated Property
Cp,gas	350.83	J/mol×K	627.43	Joback Calculated Property
Cp,gas	366.28	J/mol×K	672.78	Joback Calculated Property
Cp,gas	380.35	J/mol×K	718.13	Joback Calculated Property
Cp,gas	393.16	J/mol×K	763.47	Joback Calculated Property
Cp,gas	404.80	J/mol×K	808.82	Joback Calculated Property
Cp,gas	415.38	J/mol×K	854.17	Joback Calculated Property
Cp,solid	[225.90; 297.50]	J/mol×K	[298.50; 340.00]
Cp,solid	225.90	J/mol×K	298.50	NIST
Cp,solid	297.50	J/mol×K	340.00	NIST
ΔfusH	[20.50; 21.50]	kJ/mol	[334.00; 335.00]
ΔfusH	20.50	kJ/mol	334.00	NIST
ΔfusH	20.50	kJ/mol	334.00	NIST
ΔfusH	21.50	kJ/mol	335.00	NIST
ΔsubH	[88.70; 90.00]	kJ/mol	[310.00; 317.00]
ΔsubH	90.00 ± 4.50	kJ/mol	310.00	NIST
ΔsubH	88.70 ± 1.30	kJ/mol	310.00	NIST
ΔsubH	89.00 ± 1.00	kJ/mol	317.00	NIST
ΔvapH	[58.10; 63.80]	kJ/mol	[478.00; 478.00]
ΔvapH	63.80 ± 0.20	kJ/mol	478.00	NIST
ΔvapH	60.90 ± 0.20	kJ/mol	478.00	NIST
ΔvapH	58.10 ± 0.30	kJ/mol	478.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[443.00; 443.20]	K	[2.50; 2.50]
Tboilr	443.00	K	2.50	NIST
Tboilr	443.20	K	2.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.01; 2860.50]	kPa	[335.65; 832.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.02247e+01
Coefficient B			-1.07494e+04
Coefficient C			-9.08276e+00
Coefficient D			2.49180e-06
Temperature range, min.			335.65
Temperature range, max.			832.00
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 400 600 800
Pvap	0.01	kPa	335.65	Calculated Property
Pvap	0.33	kPa	390.80	Calculated Property
Pvap	3.35	kPa	445.95	Calculated Property
Pvap	18.79	kPa	501.10	Calculated Property
Pvap	70.59	kPa	556.25	Calculated Property
Pvap	200.72	kPa	611.40	Calculated Property
Pvap	467.68	kPa	666.55	Calculated Property
Pvap	942.85	kPa	721.70	Calculated Property
Pvap	1708.54	kPa	776.85	Calculated Property
Pvap	2860.50	kPa	832.00	Calculated Property

Similar Compounds

Find more compounds similar to Diphenylacetylene.

Mixtures

• Diphenylacetylene + Methyl Alcohol
• Diphenylacetylene + Ethanol
• Isopropyl Alcohol + Diphenylacetylene
• 1-Propanol + Diphenylacetylene

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Vapor-Liquid Equilibrium Behavior of Tolan in Alcohol
• Heat Capacity and Thermodynamic Functions of Diphenylacetylene
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.