Chemical Properties of 1,3-Propanediol, 2-butyl-2-ethyl- (CAS 115-84-4)

InChI

InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3

InChI Key

DSKYSDCYIODJPC-UHFFFAOYSA-N

Formula

C9H20O2

SMILES

CCCCC(CC)(CO)CO

Molecular Weight¹

160.25

CAS

115-84-4

Other Names

• 2-Butyl-2-ethylpropanediol
• 2-Ethyl-2-Butylpropanediol-1,3
• 2-Ethyl-2-butyl-1,3-propandeiol
• 2-Ethyl-2-butyl-1,3-propanediol
• 2-butyl-2-ethyl-1,3-propanediol
• 2-n-Butyl-2-ethyl-1,3-propanediol
• 3,3-bis(hydroxymethyl)heptane
• BEP
• NSC 406603

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ω	0.7679		Relay (1.0) Calculated Property
ΔfG°	-245.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-485.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.83	kJ/mol	Joback Calculated Property
ΔvapH°	87.06	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.30		Relay (1.0) Calculated Property
logPoct/wat	1.558		Crippen Calculated Property
McVol	149.410	ml/mol	McGowan Calculated Property
Pc	2832.35	kPa	Joback Calculated Property
Tboil	533.52	K	Relay (1.0) Calculated Property
Tc	712.77	K	Relay (1.0) Calculated Property
Tfus	[312.20; 314.80]	K
Tfus	314.25 ± 1.00	K	NIST
Tfus	312.20 ± 2.00	K	NIST
Tfus	314.80 ± 0.50	K	NIST
Vc	0.510	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Ionization energy 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
ΔfusH	20.80	kJ/mol	317.30	NIST
ΔvapH	[61.40; 74.30]	kJ/mol	[473.50; 473.50]
ΔvapH	74.30 ± 0.30	kJ/mol	473.50	NIST
ΔvapH	67.20 ± 0.30	kJ/mol	473.50	NIST
ΔvapH	61.40 ± 0.60	kJ/mol	473.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[219.95; 522.46]	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			-1.91840e+01
Coefficient B			1.05264e+00
Coefficient C			-6.98400e-04
Coefficient D			1.87400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.95	J/mol×K	273.00	Calculated Property
Cp,gas	274.10	J/mol×K	353.78	Calculated Property
Cp,gas	321.74	J/mol×K	434.56	Calculated Property
Cp,gas	363.45	J/mol×K	515.33	Calculated Property
Cp,gas	399.83	J/mol×K	596.11	Calculated Property
Cp,gas	431.46	J/mol×K	676.89	Calculated Property
Cp,gas	458.95	J/mol×K	757.67	Calculated Property
Cp,gas	482.89	J/mol×K	838.44	Calculated Property
Cp,gas	503.86	J/mol×K	919.22	Calculated Property
Cp,gas	522.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0430421; 0.0000870]	Pa×s	[313.75; 524.99]	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			-1.85642e+01
Coefficient B			4.83760e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			313.75
Temperature range, max.			524.99
η	0.0430421	Pa×s	313.75	Calculated Property
η	0.0147170	Pa×s	337.22	Calculated Property
η	0.0057863	Pa×s	360.69	Calculated Property
η	0.0025499	Pa×s	384.16	Calculated Property
η	0.0012349	Pa×s	407.64	Calculated Property
η	0.0006472	Pa×s	431.11	Calculated Property
η	0.0003626	Pa×s	454.58	Calculated Property
η	0.0002150	Pa×s	478.05	Calculated Property
η	0.0001339	Pa×s	501.52	Calculated Property
η	0.0000870	Pa×s	524.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[415.12; 552.33]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.72189e+01
Coefficient B			-5.50601e+03
Coefficient C			-8.99220e+01
Temperature range, min.			415.12
Temperature range, max.			552.33
Pvap	1.33	kPa	415.12	Calculated Property
Pvap	2.85	kPa	430.37	Calculated Property
Pvap	5.69	kPa	445.61	Calculated Property
Pvap	10.75	kPa	460.86	Calculated Property
Pvap	19.32	kPa	476.10	Calculated Property
Pvap	33.21	kPa	491.35	Calculated Property
Pvap	54.85	kPa	506.59	Calculated Property
Pvap	87.44	kPa	521.84	Calculated Property
Pvap	135.05	kPa	537.08	Calculated Property
Pvap	202.67	kPa	552.33	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol, 2-butyl-2-ethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Partial molar volumes of organic solutes in water. XXV. Branched aliphatic diols at temperatures (298 to 573) K and pressures up to 30 MPa
• Partial Molar Volumes and Partial Molar Isentropic Compressions of Selected Branched Diols at Infinite Dilution in Water at Temperatures T = (278 to 318) K and Atmospheric Pressure
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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