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).
• C_sat : Molar heat capacity at saturation pressure (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).
• 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
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	147.55	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	152.34	J/mol×K	298.15	NIST
Csat	[135.90; 157.40]	J/mol×K	[150.00; 320.00]
Csat	135.90	J/mol×K	150.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	135.90	J/mol×K	160.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	136.10	J/mol×K	170.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	136.40	J/mol×K	180.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	136.90	J/mol×K	190.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	137.60	J/mol×K	200.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	138.40	J/mol×K	210.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	139.40	J/mol×K	220.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	140.60	J/mol×K	230.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	141.90	J/mol×K	240.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	143.40	J/mol×K	250.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	145.00	J/mol×K	260.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	146.70	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	147.30	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	148.60	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	150.60	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	152.40	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	152.80	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	155.00	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	157.40	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
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]
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
Cp,gas	[95.03; 217.61]	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			1.24700e+01
Coefficient B			3.48140e-01
Coefficient C			-1.76600e-04
Coefficient D			3.36000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	95.03	J/mol×K	273.00	Calculated Property
Cp,gas	115.02	J/mol×K	353.78	Calculated Property
Cp,gas	133.16	J/mol×K	434.56	Calculated Property
Cp,gas	149.58	J/mol×K	515.33	Calculated Property
Cp,gas	164.36	J/mol×K	596.11	Calculated Property
Cp,gas	177.63	J/mol×K	676.89	Calculated Property
Cp,gas	189.48	J/mol×K	757.67	Calculated Property
Cp,gas	200.02	J/mol×K	838.44	Calculated Property
Cp,gas	209.36	J/mol×K	919.22	Calculated Property
Cp,gas	217.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[232.42; 343.71]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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
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
Pvap	[0.25; 3.20]	kPa	[213.14; 247.10]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47084e+01
Coefficient B			-2.89245e+03
Coefficient C			-3.35850e+01
Reference			Osborn and Douslin, 1969
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			213.14
Temperature range, max.			247.10
Pvap	0.25	kPa	213.14	Calculated Property
Pvap	0.34	kPa	216.91	Calculated Property
Pvap	0.47	kPa	220.69	Calculated Property
Pvap	0.64	kPa	224.46	Calculated Property
Pvap	0.86	kPa	228.23	Calculated Property
Pvap	1.14	kPa	232.01	Calculated Property
Pvap	1.50	kPa	235.78	Calculated Property
Pvap	1.94	kPa	239.55	Calculated Property
Pvap	2.50	kPa	243.33	Calculated Property
Pvap	3.20	kPa	247.10	Calculated Property

Similar Compounds

Find more compounds similar to 2,3-Pentadiene.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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