Chemical Properties of 1,4-Pentadiene (CAS 591-93-5)

InChI

InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2

InChI Key

QYZLKGVUSQXAMU-UHFFFAOYSA-N

Formula

C5H8

SMILES

C=CCC=C

Molecular Weight¹

68.12

CAS

591-93-5

Other Names

• CH2=CHCH2CH=CH2
• Penta-1,4-diene
• Pentadiene-1,4

• 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).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• 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.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.1038; 0.1473]
ω	0.1473		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.1038		Passut and Danner (1973), critical constants and acentric factors Compiled value
ω	0.1040		KDB
ΔcH°gas	-3217.20 ± 1.30	kJ/mol	NIST
μ	0.40	debye	KDB
ΔfG°	170.40	kJ/mol	KDB
Δc,grossH	3191.72	kJ/mol	KDB
Δc,netH	3015.660	kJ/mol	KDB
ΔfH°gas	[105.50; 106.30]	kJ/mol
ΔfH°gas	105.50	kJ/mol	KDB
ΔfH°gas	106.30 ± 1.30	kJ/mol	NIST
ΔfusH°	6.15	kJ/mol	Joback Calculated Property
ΔvapH°	25.20	kJ/mol	NIST
IE	[7.97; 9.72]	eV
IE	9.62 ± 0.02	eV	NIST
IE	9.46	eV	NIST
IE	9.62 ± 0.02	eV	NIST
IE	9.58	eV	NIST
IE	Outlier 7.97	eV	NIST
IE	9.72	eV	NIST
log10WS	[-2.09; -2.09]
log10WS	-2.09		Aq. Solubility Prediction
log10WS	-2.09		Estimated Solubility
logPoct/wat	1.748		Crippen Calculated Property
McVol	72.710	ml/mol	McGowan Calculated Property
Pc	[3789.36; 3790.00]	kPa
Pc	3789.56	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3789.36	kPa	Passut and Danner (1973), critical constants and acentric factors Compiled value
Pc	3790.00	kPa	KDB
Inp	[461.00; 480.50]
Inp	463.00		NIST
Inp	479.00		NIST
Inp	464.30		NIST
Inp	461.00		NIST
Inp	480.00		NIST
Inp	462.20		NIST
Inp	462.50		NIST
Inp	463.80		NIST
Inp	464.30		NIST
Inp	462.11		NIST
Inp	463.00		NIST
Inp	464.00		NIST
Inp	465.00		NIST
Inp	465.00		NIST
Inp	471.00		NIST
Inp	480.50		NIST
Inp	480.00		NIST
Inp	480.00		NIST
Inp	480.50		NIST
Ip	[646.00; 646.00]
Ip	646.00		NIST
Ip	646.00		NIST
S°gas	333.97	J/mol×K	NIST
S°liquid	[248.86; 338.70]	J/mol×K
S°liquid	248.86	J/mol×K	NIST
S°liquid	338.70	J/mol×K	NIST
Tboil	[297.15; 303.00]	K
Tboil	299.10	K	KDB
Tboil	299.20	K	NIST
Tboil	297.15 ± 1.50	K	NIST
Tboil	299.25 ± 0.40	K	NIST
Tboil	299.21 ± 0.40	K	NIST
Tboil	299.20 ± 1.00	K	NIST
Tboil	299.16 ± 0.30	K	NIST
Tboil	299.24 ± 0.40	K	NIST
Tboil	299.27 ± 0.60	K	NIST
Tboil	299.24 ± 0.40	K	NIST
Tboil	300.30 ± 2.00	K	NIST
Tboil	299.00 ± 2.00	K	NIST
Tboil	300.00 ± 1.50	K	NIST
Tboil	Outlier 303.00 ± 4.00	K	NIST
Tc	[477.59; 478.00]	K
Tc	478.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	477.59	K	Passut and Danner (1973), critical constants and acentric factors Compiled value
Tc	478.00	K	KDB
Tfus	[124.85; 125.24]	K
Tfus	125.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	124.90	K	KDB
Tfus	124.88	K	Aq. Solubility Prediction
Tfus	125.14 ± 0.05	K	NIST
Tfus	124.86 ± 0.03	K	NIST
Tfus	124.86 ± 0.03	K	NIST
Tfus	124.86 ± 0.02	K	NIST
Tfus	124.85 ± 0.40	K	NIST
Tfus	125.24 ± 0.60	K	NIST
Tfus	125.24 ± 0.30	K	NIST
Tfus	125.10 ± 0.50	K	NIST
Tfus	125.10 ± 0.30	K	NIST
Ttriple	[124.30; 124.91]	K
Ttriple	124.91 ± 0.05	K	NIST
Ttriple	124.30 ± 0.20	K	NIST
Ttriple	124.91 ± 0.05	K	NIST
Ttriple	124.30 ± 0.20	K	NIST
Vc	[0.276; 0.276]	m3/kmol
Vc	0.276	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.276	m3/kmol	KDB
Zc	0.2631990		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[146.61; 146.82]	J/mol×K	[292.50; 298.15]
Cp,liquid	146.61	J/mol×K	292.50	NIST
Cp,liquid	146.82	J/mol×K	298.15	NIST
Csat	[126.80; 147.30]	J/mol×K	[130.00; 300.00]
Csat	127.70	J/mol×K	130.00	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	127.10	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	126.80	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	126.80	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	127.00	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	127.40	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	128.00	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	128.90	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	130.00	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	131.20	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	132.70	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	134.30	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	136.10	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	138.10	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	140.20	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	140.90	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	142.40	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	144.80	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	146.80	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	147.30	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
ΔfusH	[6.07; 6.14]	kJ/mol	[124.30; 124.90]
ΔfusH	6.14	kJ/mol	124.30	NIST
ΔfusH	6.14	kJ/mol	124.30	NIST
ΔfusH	6.14	kJ/mol	124.30	NIST
ΔfusH	6.14	kJ/mol	124.30	NIST
ΔfusH	6.07	kJ/mol	124.90	NIST
ΔfusH	6.07	kJ/mol	124.90	NIST
ΔvapH	[26.50; 29.30]	kJ/mol	[221.50; 299.10]
ΔvapH	29.30	kJ/mol	221.50	NIST
ΔvapH	28.40	kJ/mol	224.50	NIST
ΔvapH	29.10	kJ/mol	226.00	NIST
ΔvapH	28.10	kJ/mol	271.50	NIST
ΔvapH	26.50	kJ/mol	294.00	NIST
ΔvapH	27.03	kJ/mol	299.10	KDB
n0	1.38542		298.15	KDB
ρl	661.00	kg/m3	293.00	KDB
ΔfusS	[48.62; 49.41]	J/mol×K	[124.30; 124.90]
ΔfusS	49.41	J/mol×K	124.30	NIST
ΔfusS	49.41	J/mol×K	124.30	NIST
ΔfusS	48.62	J/mol×K	124.90	NIST
ΔfusS	48.62	J/mol×K	124.90	NIST
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[91.93; 220.26]	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			-7.63900e+00
Coefficient B			4.38800e-01
Coefficient C			-2.94000e-04
Coefficient D			8.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	91.93	J/mol×K	273.00	Calculated Property
Cp,gas	114.48	J/mol×K	353.78	Calculated Property
Cp,gas	134.34	J/mol×K	434.56	Calculated Property
Cp,gas	151.78	J/mol×K	515.33	Calculated Property
Cp,gas	167.06	J/mol×K	596.11	Calculated Property
Cp,gas	180.45	J/mol×K	676.89	Calculated Property
Cp,gas	192.20	J/mol×K	757.67	Calculated Property
Cp,gas	202.57	J/mol×K	838.44	Calculated Property
Cp,gas	211.84	J/mol×K	919.22	Calculated Property
Cp,gas	220.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0039462; 0.0001514]	Pa×s	[125.01; 334.51]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.07417e+01
Coefficient B			6.50920e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			125.01
Temperature range, max.			334.51
η	0.0039462	Pa×s	125.01	Calculated Property
η	0.0017428	Pa×s	148.29	Calculated Property
η	0.0009607	Pa×s	171.57	Calculated Property
η	0.0006106	Pa×s	194.85	Calculated Property
η	0.0004275	Pa×s	218.12	Calculated Property
η	0.0003206	Pa×s	241.40	Calculated Property
η	0.0002529	Pa×s	264.68	Calculated Property
η	0.0002073	Pa×s	287.95	Calculated Property
η	0.0001751	Pa×s	311.23	Calculated Property
η	0.0001514	Pa×s	334.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[214.13; 321.03]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.33916e+01
Coefficient B			-2.25302e+03
Coefficient C			-4.21950e+01
Temperature range, min.			214.13
Temperature range, max.			321.03
Pvap	1.33	kPa	214.13	Calculated Property
Pvap	3.11	kPa	226.01	Calculated Property
Pvap	6.54	kPa	237.89	Calculated Property
Pvap	12.64	kPa	249.76	Calculated Property
Pvap	22.75	kPa	261.64	Calculated Property
Pvap	38.55	kPa	273.52	Calculated Property
Pvap	62.03	kPa	285.40	Calculated Property
Pvap	95.49	kPa	297.27	Calculated Property
Pvap	141.45	kPa	309.15	Calculated Property
Pvap	202.65	kPa	321.03	Calculated Property
Pvap	[3.29e-06; 3740.77]	kPa	[124.86; 479.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			5.26109e+01
Coefficient B			-4.72040e+03
Coefficient C			-5.69053e+00
Coefficient D			2.57602e-06
Coefficient E			0.00000e+00
Temperature range, min.			124.86
Temperature range, max.			479.00
Pvap	3.29e-06	kPa	124.86	Calculated Property
Pvap	6.13e-03	kPa	164.21	Calculated Property
Pvap	0.49	kPa	203.56	Calculated Property
Pvap	7.95	kPa	242.91	Calculated Property
Pvap	53.61	kPa	282.26	Calculated Property
Pvap	209.87	kPa	321.60	Calculated Property
Pvap	577.60	kPa	360.95	Calculated Property
Pvap	1252.30	kPa	400.30	Calculated Property
Pvap	2297.82	kPa	439.65	Calculated Property
Pvap	3740.77	kPa	479.00	Calculated Property
Pvap	[1.07; 3.61]	kPa	[213.14; 230.07]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40685e+01
Coefficient B			-2.49470e+03
Coefficient C			-3.49410e+01
Reference			Osborn and Douslin, 1969
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			213.14
Temperature range, max.			230.07
Pvap	1.07	kPa	213.14	Calculated Property
Pvap	1.24	kPa	215.02	Calculated Property
Pvap	1.43	kPa	216.90	Calculated Property
Pvap	1.65	kPa	218.78	Calculated Property
Pvap	1.89	kPa	220.66	Calculated Property
Pvap	2.16	kPa	222.55	Calculated Property
Pvap	2.47	kPa	224.43	Calculated Property
Pvap	2.81	kPa	226.31	Calculated Property
Pvap	3.19	kPa	228.19	Calculated Property
Pvap	3.61	kPa	230.07	Calculated Property
Pvap	[0.21; 76.35]	kPa	[194.31; 291.23]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41829e+01
Coefficient B			-2.55178e+03
Coefficient C			-3.21040e+01
Reference			Lamb and Roper, 1940
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			194.31
Temperature range, max.			291.23
Pvap	0.21	kPa	194.31	Calculated Property
Pvap	0.57	kPa	205.08	Calculated Property
Pvap	1.34	kPa	215.85	Calculated Property
Pvap	2.90	kPa	226.62	Calculated Property
Pvap	5.77	kPa	237.39	Calculated Property
Pvap	10.72	kPa	248.15	Calculated Property
Pvap	18.78	kPa	258.92	Calculated Property
Pvap	31.27	kPa	269.69	Calculated Property
Pvap	49.81	kPa	280.46	Calculated Property
Pvap	76.35	kPa	291.23	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Pentadiene.

Sources

• KDB Vapor Pressure Data
• 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).
• 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.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• 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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.