Chemical Properties of 1,3-Butadiene, 2,3-dimethyl- (CAS 513-81-5)

InChI

InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3

InChI Key

SDJHPPZKZZWAKF-UHFFFAOYSA-N

Formula

C6H10

SMILES

C=C(C)C(=C)C

Molecular Weight¹

82.14

CAS

513-81-5

Other Names

• 2,3-DIMETHYLENEBUTANE
• 2,3-Dimethyl-1,3-butadiene
• 2,3-Dimethylbuta-1,3-diene
• 2,3-Dimethylbutadiene
• BIISOPROPENYL
• CH2=C(CH3)C(CH3)=CH2
• DIISOPROPENYL

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	835.00	kJ/mol	NIST
BasG	807.80	kJ/mol	NIST
ΔcH°liquid	-3815.00	kJ/mol	NIST
ΔfG°	158.22	kJ/mol	Joback Calculated Property
ΔfH°gas	64.11	kJ/mol	Joback Calculated Property
ΔfusH°	6.12	kJ/mol	Joback Calculated Property
ΔvapH°	31.00	kJ/mol	NIST
IE	[8.54; 8.76]	eV
IE	8.66 ± 0.05	eV	NIST
IE	8.62 ± 0.02	eV	NIST
IE	8.66	eV	NIST
IE	8.62	eV	NIST
IE	Outlier 8.54 ± 0.04	eV	NIST
IE	8.71	eV	NIST
IE	8.71	eV	NIST
IE	8.71	eV	NIST
IE	8.72	eV	NIST
IE	8.76	eV	NIST
log10WS	[-2.40; -2.40]
log10WS	-2.40		Aq. Sol...
log10WS	-2.40		Estimat...
logPoct/wat	2.139		Crippen Calculated Property
McVol	86.800	ml/mol	McGowan Calculated Property
Pc	3460.21	kPa	Joback Calculated Property
Inp	[582.00; 616.00]
Inp	612.00		NIST
Inp	616.00		NIST
Inp	616.00		NIST
Inp	598.10		NIST
Inp	598.30		NIST
Inp	610.00		NIST
Inp	611.00		NIST
Inp	613.00		NIST
Inp	613.00		NIST
Inp	612.00		NIST
Inp	Outlier 582.00		NIST
Inp	612.00		NIST
Inp	614.00		NIST
Inp	607.00		NIST
Inp	612.00		NIST
Inp	611.00		NIST
Inp	611.00		NIST
Inp	612.00		NIST
Inp	616.00		NIST
Inp	Outlier 582.00		NIST
Inp	612.00		NIST
I	757.00		NIST
Tboil	[338.00; 344.15]	K
Tboil	341.55	K	KDB
Tboil	342.00	K	NIST
Tboil	341.89 ± 0.40	K	NIST
Tboil	341.92 ± 0.40	K	NIST
Tboil	343.00 ± 2.00	K	NIST
Tboil	343.15 ± 2.00	K	NIST
Tboil	Outlier 338.00 ± 4.00	K	NIST
Tboil	342.90 ± 2.00	K	NIST
Tboil	342.15 ± 2.00	K	NIST
Tboil	341.50 ± 1.00	K	NIST
Tboil	342.00 ± 1.00	K	NIST
Tboil	343.00 ± 2.00	K	NIST
Tboil	340.70 ± 2.00	K	NIST
Tboil	344.15 ± 2.00	K	NIST
Tc	507.31	K	Joback Calculated Property
Tfus	[196.89; 208.00]	K
Tfus	197.13	K	KDB
Tfus	196.89 ± 0.40	K	NIST
Tfus	197.12 ± 0.05	K	NIST
Tfus	197.13 ± 0.03	K	NIST
Tfus	197.14 ± 0.02	K	NIST
Tfus	197.20 ± 0.50	K	NIST
Tfus	Outlier 208.00 ± 10.00	K	NIST
Vc	0.336	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[133.21; 184.81]	J/mol×K	[329.80; 507.31]
Cp,gas	133.21	J/mol×K	329.80	Joback Calculated Property
Cp,gas	142.84	J/mol×K	359.38	Joback Calculated Property
Cp,gas	152.03	J/mol×K	388.97	Joback Calculated Property
Cp,gas	160.82	J/mol×K	418.55	Joback Calculated Property
Cp,gas	169.20	J/mol×K	448.14	Joback Calculated Property
Cp,gas	177.19	J/mol×K	477.72	Joback Calculated Property
Cp,gas	184.81	J/mol×K	507.31	Joback Calculated Property
ΔvapH	32.20	kJ/mol	307.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[247.13; 366.06]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.39098e+01
Coefficient B			-2.77268e+03
Coefficient C			-4.35880e+01
Temperature range, min.			247.13
Temperature range, max.			366.06
Pvap	1.33	kPa	247.13	Calculated Property
Pvap	3.06	kPa	260.34	Calculated Property
Pvap	6.38	kPa	273.56	Calculated Property
Pvap	12.28	kPa	286.77	Calculated Property
Pvap	22.11	kPa	299.99	Calculated Property
Pvap	37.56	kPa	313.20	Calculated Property
Pvap	60.73	kPa	326.42	Calculated Property
Pvap	94.07	kPa	339.63	Calculated Property
Pvap	140.36	kPa	352.85	Calculated Property
Pvap	202.67	kPa	366.06	Calculated Property
Pvap	[0.02; 3518.79]	kPa	[197.15; 526.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.70887e+01
Coefficient B			-5.89288e+03
Coefficient C			-7.86671e+00
Coefficient D			5.66614e-06
Temperature range, min.			197.15
Temperature range, max.			526.00
Pvap	0.02	kPa	197.15	Calculated Property
Pvap	0.49	kPa	233.69	Calculated Property
Pvap	5.19	kPa	270.23	Calculated Property
Pvap	28.99	kPa	306.77	Calculated Property
Pvap	105.70	kPa	343.31	Calculated Property
Pvap	288.85	kPa	379.84	Calculated Property
Pvap	645.24	kPa	416.38	Calculated Property
Pvap	1248.42	kPa	452.92	Calculated Property
Pvap	2176.95	kPa	489.46	Calculated Property
Pvap	3518.79	kPa	526.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Butadiene, 2,3-dimethyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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