Chemical Properties of 1,2-Pentadiene (CAS 591-95-7)

InChI

InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3

InChI Key

LVMTVPFRTKXRPH-UHFFFAOYSA-N

Formula

C5H8

SMILES

C=C=CCC

Molecular Weight¹

68.12

CAS

591-95-7

Other Names

• 1-Methyl-2,3-butadiene
• CH2=C=CHCH2CH3
• Ethylallene
• penta-1,2-diene

• 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.
• ρ_l : Liquid Density (kg/m³).
• 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).
• γ : Surface Tension (N/m).
• 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).
• V_COSTALD : COSTALD Characteristic Volume (m³/kmol).
• ω_SRK : SRK acentric factor.
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.1725; 0.1730]
ω	0.1725		Passut and Danner (1973), critical constants and acentric factors Compiled value
ω	0.1730		KDB
ΔcH°gas	-3251.60 ± 0.63	kJ/mol	NIST
ΔfG°	210.60	kJ/mol	KDB
Δc,grossH	3222.77	kJ/mol	KDB
Δc,netH	3046.705	kJ/mol	KDB
ΔfH°gas	[140.60; 145.70]	kJ/mol
ΔfH°gas	145.70	kJ/mol	KDB
ΔfH°gas	140.60 ± 0.67	kJ/mol	NIST
ΔfusH°	9.56	kJ/mol	Joback Calculated Property
ΔvapH°	28.70	kJ/mol	NIST
IE	[9.22; 9.42]	eV
IE	9.25 ± 0.02	eV	NIST
IE	9.42	eV	NIST
IE	9.22	eV	NIST
logPoct/wat	1.737		Crippen Calculated Property
McVol	72.710	ml/mol	McGowan Calculated Property
Pc	[4070.00; 4073.42]	kPa
Pc	4073.42	kPa	Passut and Danner (1973), critical constants and acentric factors Compiled value
Pc	4070.00	kPa	KDB
Inp	[525.00; 527.00]
Inp	526.00		NIST
Inp	Outlier 525.00		NIST
Inp	526.00		NIST
Inp	526.00		NIST
Inp	526.00		NIST
Inp	526.00		NIST
Inp	527.00		NIST
Inp	527.00		NIST
Inp	527.00		NIST
Inp	527.00		NIST
Inp	526.00		NIST
S°gas	334.80	J/mol×K	NIST
S°liquid	244.97	J/mol×K	NIST
Tboil	[318.00; 319.00]	K
Tboil	318.00	K	KDB
Tboil	318.10 ± 0.40	K	NIST
Tboil	319.00 ± 2.00	K	NIST
Tboil	318.00 ± 1.00	K	NIST
Tc	[503.00; 503.15]	K
Tc	503.15	K	Passut and Danner (1973), critical constants and acentric factors Compiled value
Tc	503.00	K	KDB
Tfus	[135.82; 135.90]	K
Tfus	135.85	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	135.90	K	KDB
Tfus	135.88 ± 0.03	K	NIST
Tfus	135.87 ± 0.04	K	NIST
Tfus	135.89 ± 0.02	K	NIST
Tfus	135.84 ± 0.03	K	NIST
Tfus	135.82 ± 0.04	K	NIST
Ttriple	[135.89; 135.89]	K
Ttriple	135.89 ± 0.05	K	NIST
Ttriple	135.89 ± 0.05	K	NIST
Vc	0.276	m3/kmol	KDB
VCOSTALD	0.27	m3/kmol	Hankinson and Thomson (1979), COSTALD parameters Compiled value
ωSRK	0.18		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zc	0.2685960		KDB
Zra	[0.27; 0.27]
Zra	0.27		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zra	0.27		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	150.83	J/mol×K	298.15	NIST
Csat	[131.00; 153.70]	J/mol×K	[140.00; 310.00]
Csat	131.00	J/mol×K	140.00	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	131.00	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	131.10	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	131.40	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	132.00	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	132.70	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	133.70	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	134.80	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	136.00	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	137.50	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	139.10	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	140.80	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	142.70	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	144.60	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	145.30	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	146.80	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	149.00	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	150.80	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	151.30	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	153.70	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
ΔfusH	[7.56; 7.56]	kJ/mol	[135.89; 135.90]
ΔfusH	7.56	kJ/mol	135.89	NIST
ΔfusH	7.56	kJ/mol	135.89	NIST
ΔfusH	7.56	kJ/mol	135.90	NIST
ΔfusH	7.56	kJ/mol	135.90	NIST
ΔvapH	[27.57; 32.20]	kJ/mol	[229.00; 318.00]
ΔvapH	32.20	kJ/mol	229.00	NIST
ΔvapH	31.60	kJ/mol	240.00	NIST
ΔvapH	30.60	kJ/mol	290.00	NIST
ΔvapH	29.10	kJ/mol	302.00	NIST
ΔvapH	27.57	kJ/mol	318.00	KDB
n0	1.41773		298.15	KDB
ρl	693.00	kg/m3	293.00	KDB
ΔfusS	[55.63; 55.63]	J/mol×K	[135.89; 135.89]
ΔfusS	55.63	J/mol×K	135.89	NIST
ΔfusS	55.63	J/mol×K	135.89	NIST
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[99.23; 219.68]	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			2.36610e+01
Coefficient B			3.08120e-01
Coefficient C			-1.15700e-04
Coefficient D			3.60000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	99.23	J/mol×K	273.00	Calculated Property
Cp,gas	118.35	J/mol×K	353.78	Calculated Property
Cp,gas	136.00	J/mol×K	434.56	Calculated Property
Cp,gas	152.21	J/mol×K	515.33	Calculated Property
Cp,gas	166.98	J/mol×K	596.11	Calculated Property
Cp,gas	180.33	J/mol×K	676.89	Calculated Property
Cp,gas	192.26	J/mol×K	757.67	Calculated Property
Cp,gas	202.79	J/mol×K	838.44	Calculated Property
Cp,gas	211.92	J/mol×K	919.22	Calculated Property
Cp,gas	219.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[228.17; 340.98]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38337e+01
Coefficient B			-2.59213e+03
Coefficient C			-3.68150e+01
Temperature range, min.			228.17
Temperature range, max.			340.98
Pvap	1.33	kPa	228.17	Calculated Property
Pvap	3.07	kPa	240.70	Calculated Property
Pvap	6.40	kPa	253.24	Calculated Property
Pvap	12.33	kPa	265.77	Calculated Property
Pvap	22.20	kPa	278.31	Calculated Property
Pvap	37.70	kPa	290.84	Calculated Property
Pvap	60.91	kPa	303.38	Calculated Property
Pvap	94.26	kPa	315.91	Calculated Property
Pvap	140.51	kPa	328.45	Calculated Property
Pvap	202.66	kPa	340.98	Calculated Property
Pvap	[0.33; 3.37]	kPa	[213.14; 244.66]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39565e+01
Coefficient B			-2.59164e+03
Coefficient C			-4.12700e+01
Reference			Osborn and Douslin, 1969
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			213.14
Temperature range, max.			244.66
Pvap	0.33	kPa	213.14	Calculated Property
Pvap	0.44	kPa	216.64	Calculated Property
Pvap	0.59	kPa	220.14	Calculated Property
Pvap	0.78	kPa	223.65	Calculated Property
Pvap	1.01	kPa	227.15	Calculated Property
Pvap	1.31	kPa	230.65	Calculated Property
Pvap	1.68	kPa	234.15	Calculated Property
Pvap	2.14	kPa	237.66	Calculated Property
Pvap	2.69	kPa	241.16	Calculated Property
Pvap	3.37	kPa	244.66	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-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).
• Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
• Passut and Danner (1973), critical constants and acentric factors ChEDL chemicals 1.5.2, from Passut, C. A.; Danner, R. P. Acentric Factor. A Valuable Correlating Parameter for the Properties of Hydrocarbons. Ind. Eng. Chem. Process Des. Dev. 1973, 12, 365-368.
• 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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