Chemical Properties of 1,3-Pentadiene, (E)- (CAS 2004-70-8)

InChI

InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+

InChI Key

PMJHHCWVYXUKFD-SNAWJCMRSA-N

Formula

C5H8

SMILES

C=CC=CC

Molecular Weight¹

68.12

CAS

2004-70-8

Other Names

• (E)-1,3-PENTADIENE
• (E)-CH2=CHCH=CHCH3
• 1,trans-3-Pentadiene
• Pentadiene-1,3,trans
• TRANS-1,3-PENTADIENE
• TRANS-1-METHYLBUTADIENE
• TRANS-PIPERYLENE
• trans-penta-1,3-diene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• 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.
• 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	0.1750		KDB
PAff	834.10	kJ/mol	NIST
BasG	804.40	kJ/mol	NIST
ΔcH°gas	-3186.70 ± 0.63	kJ/mol	NIST
μ	0.70	debye	KDB
ΔfG°	146.80	kJ/mol	KDB
Δc,grossH	3158.71	kJ/mol	KDB
Δc,netH	2982.690	kJ/mol	KDB
ΔfH°gas	[75.77; 77.87]	kJ/mol
ΔfH°gas	77.87	kJ/mol	KDB
ΔfH°gas	75.77 ± 0.67	kJ/mol	NIST
ΔfusH°	7.63	kJ/mol	Joback Calculated Property
ΔvapH°	27.80	kJ/mol	NIST
IE	[8.56; 8.61]	eV
IE	8.59 ± 0.02	eV	NIST
IE	8.59 ± 0.02	eV	NIST
IE	8.61 ± 0.02	eV	NIST
IE	8.60	eV	NIST
IE	8.61	eV	NIST
IE	8.56	eV	NIST
log10WS	-1.62		Crippen Calculated Property
logPoct/wat	1.748		Crippen Calculated Property
McVol	72.710	ml/mol	McGowan Calculated Property
Pc	3990.00	kPa	KDB
Inp	[506.00; 528.00]
Inp	515.00		NIST
Inp	526.00		NIST
Inp	Outlier 506.00		NIST
Inp	522.00		NIST
Inp	516.00		NIST
Inp	515.80		NIST
Inp	515.70		NIST
Inp	516.50		NIST
Inp	515.70		NIST
Inp	516.20		NIST
Inp	526.00		NIST
Inp	516.00		NIST
Inp	513.75		NIST
Inp	515.00		NIST
Inp	516.00		NIST
Inp	518.00		NIST
Inp	519.00		NIST
Inp	518.00		NIST
Inp	528.00		NIST
Inp	526.00		NIST
Inp	524.00		NIST
Inp	515.00		NIST
Inp	521.00		NIST
Inp	523.00		NIST
Inp	519.00		NIST
Inp	521.00		NIST
Inp	528.00		NIST
Inp	515.00		NIST
Inp	528.00		NIST
Inp	521.00		NIST
Inp	515.80		NIST
Inp	526.00		NIST
Inp	518.00		NIST
Inp	524.00		NIST
S°gas	315.60	J/mol×K	NIST
S°liquid	227.11	J/mol×K	NIST
Tboil	[314.70; 315.32]	K
Tboil	315.10	K	KDB
Tboil	315.20	K	NIST
Tboil	Outlier 314.70 ± 2.00	K	NIST
Tboil	315.32 ± 0.30	K	NIST
Tboil	315.20 ± 0.40	K	NIST
Tboil	315.00 ± 0.60	K	NIST
Tboil	315.00 ± 2.00	K	NIST
Tboil	315.00 ± 2.00	K	NIST
Tc	496.00	K	KDB
Tfus	[184.30; 185.70]	K
Tfus	185.70	K	KDB
Tfus	185.64 ± 0.05	K	NIST
Tfus	185.66 ± 0.03	K	NIST
Tfus	185.40 ± 0.02	K	NIST
Tfus	185.00 ± 0.30	K	NIST
Tfus	185.50 ± 0.50	K	NIST
Tfus	185.10 ± 0.50	K	NIST
Tfus	Outlier 184.30 ± 0.50	K	NIST
Ttriple	185.71 ± 0.05	K	NIST
Vc	0.275	m3/kmol	KDB
Zc	0.2660650		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[100.21; 143.95]	J/mol×K	[314.64; 490.29]
Cp,gas	100.21	J/mol×K	314.64	Joback Calculated Property
Cp,gas	108.47	J/mol×K	343.91	Joback Calculated Property
Cp,gas	116.31	J/mol×K	373.19	Joback Calculated Property
Cp,gas	123.76	J/mol×K	402.46	Joback Calculated Property
Cp,gas	130.84	J/mol×K	431.74	Joback Calculated Property
Cp,gas	137.57	J/mol×K	461.01	Joback Calculated Property
Cp,gas	143.95	J/mol×K	490.29	Joback Calculated Property
Cp,liquid	149.33	J/mol×K	298.15	NIST
η	[0.0001562; 0.0024945]	Pa×s	[139.27; 314.64]
η	0.0024945	Pa×s	139.27	Joback Calculated Property
η	0.0010531	Pa×s	168.50	Joback Calculated Property
η	0.0005737	Pa×s	197.73	Joback Calculated Property
η	0.0003655	Pa×s	226.95	Joback Calculated Property
η	0.0002581	Pa×s	256.18	Joback Calculated Property
η	0.0001957	Pa×s	285.41	Joback Calculated Property
η	0.0001562	Pa×s	314.64	Joback Calculated Property
ΔfusH	[7.14; 7.14]	kJ/mol	[185.70; 185.71]
ΔfusH	7.14	kJ/mol	185.70	NIST
ΔfusH	7.14	kJ/mol	185.70	NIST
ΔfusH	7.14	kJ/mol	185.71	NIST
ΔvapH	[27.03; 31.30]	kJ/mol	[227.50; 317.20]
ΔvapH	31.30	kJ/mol	227.50	NIST
ΔvapH	30.70	kJ/mol	242.00	NIST
ΔvapH	29.50	kJ/mol	290.00	NIST
ΔvapH	28.30	kJ/mol	304.00	NIST
ΔvapH	27.03	kJ/mol	317.20	KDB
n0	1.42669		298.15	KDB
ρl	676.00	kg/m3	293.00	KDB
ΔfusS	38.47	J/mol×K	185.71	NIST
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[226.73; 337.92]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.34984e+01
Coefficient B			-2.39392e+03
Coefficient C			-4.55170e+01
Temperature range, min.			226.73
Temperature range, max.			337.92
Pvap	1.33	kPa	226.73	Calculated Property
Pvap	3.10	kPa	239.08	Calculated Property
Pvap	6.51	kPa	251.44	Calculated Property
Pvap	12.57	kPa	263.79	Calculated Property
Pvap	22.61	kPa	276.15	Calculated Property
Pvap	38.33	kPa	288.50	Calculated Property
Pvap	61.74	kPa	300.86	Calculated Property
Pvap	95.17	kPa	313.21	Calculated Property
Pvap	141.20	kPa	325.57	Calculated Property
Pvap	202.63	kPa	337.92	Calculated Property
Pvap	[0.03; 3748.07]	kPa	[185.71; 500.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			5.28741e+01
Coefficient B			-4.98799e+03
Coefficient C			-5.68031e+00
Coefficient D			2.52732e-06
Temperature range, min.			185.71
Temperature range, max.			500.00
Pvap	0.03	kPa	185.71	Calculated Property
Pvap	0.77	kPa	220.63	Calculated Property
Pvap	7.63	kPa	255.55	Calculated Property
Pvap	40.42	kPa	290.47	Calculated Property
Pvap	141.43	kPa	325.39	Calculated Property
Pvap	372.00	kPa	360.32	Calculated Property
Pvap	798.92	kPa	395.24	Calculated Property
Pvap	1479.86	kPa	430.16	Calculated Property
Pvap	2455.34	kPa	465.08	Calculated Property
Pvap	3748.07	kPa	500.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Pentadiene, (E)-.

Sources

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

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