Chemical Properties of Butane, 1-chloro-3,3-dimethyl- (CAS 2855-08-5)

InChI

InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3

InChI Key

XGCKOSFYXBAPQM-UHFFFAOYSA-N

Formula

C6H13Cl

SMILES

CC(C)(C)CCCl

Molecular Weight¹

120.62

CAS

2855-08-5

Other Names

• 1-Chloro-3,3-dimethylbutane
• Neohexyl chloride

• 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_vapH° : Enthalpy of vaporization at standard conditions (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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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	0.2812		Relay (1.0) Calculated Property
ΔfG°	-9.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-220.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.08	kJ/mol	Joback Calculated Property
ΔvapH°	39.27	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.17		Relay (1.0) Calculated Property
logPoct/wat	2.661		Crippen Calculated Property
McVol	107.640	ml/mol	McGowan Calculated Property
Pc	3045.68	kPa	Joback Calculated Property
Inp	[831.00; 841.00]
Inp	832.00		NIST
Inp	841.00		NIST
Inp	831.00		NIST
Inp	832.00		NIST
I	[936.00; 945.00]
I	936.00		NIST
I	945.00		NIST
I	936.00		NIST
I	936.00		NIST
Tboil	[388.15; 391.15]	K
Tboil	388.20	K	NIST
Tboil	391.15 ± 3.00	K	NIST
Tboil	390.65 ± 3.00	K	NIST
Tboil	388.15 ± 3.00	K	NIST
Tc	574.87	K	Relay (1.0) Calculated Property
Tfus	197.55	K	Relay (1.0) Calculated Property
Vc	0.382	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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.71; 338.61]	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			-1.41480e+01
Coefficient B			7.06460e-01
Coefficient C			-4.94800e-04
Coefficient D			1.41100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.71	J/mol×K	273.00	Calculated Property
Cp,gas	180.10	J/mol×K	353.78	Calculated Property
Cp,gas	210.99	J/mol×K	434.56	Calculated Property
Cp,gas	237.82	J/mol×K	515.33	Calculated Property
Cp,gas	261.04	J/mol×K	596.11	Calculated Property
Cp,gas	281.10	J/mol×K	676.89	Calculated Property
Cp,gas	298.44	J/mol×K	757.67	Calculated Property
Cp,gas	313.51	J/mol×K	838.44	Calculated Property
Cp,gas	326.75	J/mol×K	919.22	Calculated Property
Cp,gas	338.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0092209; 0.0002862]	Pa×s	[189.72; 388.61]	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			-1.14713e+01
Coefficient B			1.28726e+03
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.			189.72
Temperature range, max.			388.61
η	0.0092209	Pa×s	189.72	Calculated Property
η	0.0045431	Pa×s	211.82	Calculated Property
η	0.0025587	Pa×s	233.92	Calculated Property
η	0.0015912	Pa×s	256.02	Calculated Property
η	0.0010671	Pa×s	278.11	Calculated Property
η	0.0007590	Pa×s	300.21	Calculated Property
η	0.0005657	Pa×s	322.31	Calculated Property
η	0.0004378	Pa×s	344.41	Calculated Property
η	0.0003495	Pa×s	366.51	Calculated Property
η	0.0002862	Pa×s	388.61	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[293.12; 410.77]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57097e+01
Coefficient B			-3.75542e+03
Coefficient C			-4.96120e+01
Temperature range, min.			293.12
Temperature range, max.			410.77
Pvap	1.33	kPa	293.12	Calculated Property
Pvap	2.93	kPa	306.19	Calculated Property
Pvap	5.95	kPa	319.26	Calculated Property
Pvap	11.32	kPa	332.34	Calculated Property
Pvap	20.36	kPa	345.41	Calculated Property
Pvap	34.85	kPa	358.48	Calculated Property
Pvap	57.10	kPa	371.55	Calculated Property
Pvap	90.01	kPa	384.63	Calculated Property
Pvap	137.13	kPa	397.70	Calculated Property
Pvap	202.64	kPa	410.77	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-chloro-3,3-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
These property values are available through the Cheméo API. A free account gives you an access key.