Chemical Properties of 2,3-Pentadiene (CAS 591-96-8)

InChI

InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3

InChI Key

PODAMDNJNMAKAZ-UHFFFAOYSA-N

Formula

C5H8

SMILES

CC=C=CC

Molecular Weight¹

68.12

CAS

591-96-8

Other Names

• 1,3-DIMETHYLALLENE
• CH3CH=C=CHCH3

• ω : Acentric Factor.
• Δ_cH°_gas : Standard gas enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (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_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).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2040		KDB
ΔcH°gas	-3243.90 ± 0.67	kJ/mol	NIST
ΔfG°	199.72	kJ/mol	Joback Calculated Property
Δc,grossH	3214.27	kJ/mol	KDB
Δc,netH	3038.253	kJ/mol	KDB
ΔfH°gas	133.00 ± 0.71	kJ/mol	NIST
ΔfusH°	11.04	kJ/mol	Joback Calculated Property
ΔvapH°	29.50	kJ/mol	NIST
IE	[9.13; 9.26]	eV
IE	9.13 ± 0.02	eV	NIST
IE	9.26	eV	NIST
IE	9.13	eV	NIST
log10WS	-1.64		Crippen Calculated Property
logPoct/wat	1.737		Crippen Calculated Property
McVol	72.710	ml/mol	McGowan Calculated Property
Pc	4140.00	kPa	KDB
Inp	[530.00; 556.00]
Inp	531.00		NIST
Inp	530.00		NIST
Inp	530.00		NIST
Inp	531.10		NIST
Inp	530.00		NIST
Inp	530.00		NIST
Inp	532.00		NIST
Inp	531.00		NIST
Inp	531.00		NIST
Inp	530.00		NIST
Inp	539.00		NIST
Inp	544.00		NIST
Inp	Outlier 556.00		NIST
Inp	531.00		NIST
Inp	530.00		NIST
Inp	539.00		NIST
Inp	544.00		NIST
Inp	Outlier 556.00		NIST
S°gas	329.11	J/mol×K	NIST
S°liquid	237.32	J/mol×K	NIST
Tboil	[321.35; 321.40]	K
Tboil	321.40	K	KDB
Tboil	321.35 ± 0.40	K	NIST
Tc	505.80	K	KDB
Tfus	[147.43; 148.00]	K
Tfus	Outlier 148.00	K	KDB
Tfus	147.43 ± 0.06	K	NIST
Tfus	147.43 ± 0.20	K	NIST
Tfus	147.46 ± 0.05	K	NIST
Tfus	147.47 ± 0.04	K	NIST
Tfus	147.50 ± 0.02	K	NIST
Ttriple	[147.52; 147.52]	K
Ttriple	147.52 ± 0.05	K	NIST
Ttriple	147.52 ± 0.05	K	NIST
Vc	0.276	m3/kmol	KDB
Zc	0.2712100		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[107.19; 147.68]	J/mol×K	[321.23; 505.54]
T(K) Ideal gas heat capacity (J/mol×K) 110 120 130 140 150 350 400 450 500
Cp,gas	107.19	J/mol×K	321.23	Joback Calculated Property
Cp,gas	114.59	J/mol×K	351.95	Joback Calculated Property
Cp,gas	121.71	J/mol×K	382.67	Joback Calculated Property
Cp,gas	128.58	J/mol×K	413.39	Joback Calculated Property
Cp,gas	135.19	J/mol×K	444.11	Joback Calculated Property
Cp,gas	141.56	J/mol×K	474.82	Joback Calculated Property
Cp,gas	147.68	J/mol×K	505.54	Joback Calculated Property
Cp,liquid	152.34	J/mol×K	298.15	NIST
ΔfusH	[6.13; 6.13]	kJ/mol	[147.50; 147.52]
ΔfusH	6.13	kJ/mol	147.50	NIST
ΔfusH	6.13	kJ/mol	147.50	NIST
ΔfusH	6.13	kJ/mol	147.52	NIST
ΔfusH	6.13	kJ/mol	147.52	NIST
ΔvapH	[28.24; 33.20]	kJ/mol	[230.00; 321.40]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 28 29 30 31 32 33 250 300
ΔvapH	33.20	kJ/mol	230.00	NIST
ΔvapH	32.30	kJ/mol	246.00	NIST
ΔvapH	31.10	kJ/mol	294.00	NIST
ΔvapH	29.60	kJ/mol	310.00	NIST
ΔvapH	28.24	kJ/mol	321.40	KDB
n0	1.42509		298.15	KDB
ΔfusS	[44.93; 44.93]	J/mol×K	[147.52; 147.52]
ΔfusS	44.93	J/mol×K	147.52	NIST
ΔfusS	44.93	J/mol×K	147.52	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[232.42; 343.71]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41058e+01
Coefficient B			-2.69205e+03
Coefficient C			-3.76010e+01
Temperature range, min.			232.42
Temperature range, max.			343.71
T(K) Vapor pressure (kPa) 0 50 100 150 200 250 300
Pvap	1.33	kPa	232.42	Calculated Property
Pvap	3.04	kPa	244.79	Calculated Property
Pvap	6.32	kPa	257.15	Calculated Property
Pvap	12.16	kPa	269.52	Calculated Property
Pvap	21.88	kPa	281.88	Calculated Property
Pvap	37.20	kPa	294.25	Calculated Property
Pvap	60.26	kPa	306.61	Calculated Property
Pvap	93.54	kPa	318.98	Calculated Property
Pvap	139.93	kPa	331.34	Calculated Property
Pvap	202.62	kPa	343.71	Calculated Property

Similar Compounds

Find more compounds similar to 2,3-Pentadiene.

Sources

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

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